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Compile Data Set for Download or QSAR

Found 948 hits with Last Name = 'gobec' and Initial = 's'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50174269
PNG
(1-(phenylsulfonyl)-4-(piperazin-1-yl)-1H-indole | ...)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCNCC1
Show InChI InChI=1S/C18H19N3O2S/c22-24(23,15-5-2-1-3-6-15)21-12-9-16-17(7-4-8-18(16)21)20-13-10-19-11-14-20/h1-9,12,19H,10-11,13-14H2
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0.300n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208263
PNG
(CHEMBL3884227)
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2n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208217
PNG
(CHEMBL3884195)
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2n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208258
PNG
(CHEMBL3885186)
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2n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50027375
PNG
(CHEMBL3338394)
Show SMILES COCCN(C[C@@H]1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1/C29H34N2O2/c1-33-16-15-31(29(32)27-13-12-23-8-2-3-9-24(23)17-27)21-22-7-6-14-30(20-22)28-18-25-10-4-5-11-26(25)19-28/h2-5,8-13,17,22,28H,6-7,14-16,18-21H2,1H3/t22-/s2
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2.70n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE at 50 nM by stopped flow apparatus method


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208254
PNG
(CHEMBL3883921)
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4n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50219490
PNG
(3-Bromo-5-phenylsalicylc acid | 5-bromo-4-hydroxyb...)
Show SMILES OC(=O)c1cc(cc(Br)c1O)-c1ccccc1
Show InChI InChI=1S/C13H9BrO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
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4.10n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation at 400 uM by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208256
PNG
(CHEMBL3884618)
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6n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208262
PNG
(CHEMBL3884312)
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8n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208214
PNG
(CHEMBL3884858)
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8n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208259
PNG
(CHEMBL3884704)
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8n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208260
PNG
(CHEMBL3884988)
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10n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208253
PNG
(CHEMBL3884867)
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10n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208257
PNG
(CHEMBL3884709)
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10n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208261
PNG
(CHEMBL3885452)
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12n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208255
PNG
(CHEMBL3885238)
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13n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208212
PNG
(CHEMBL3883443)
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15n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208252
PNG
(CHEMBL3884154)
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16n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208213
PNG
(CHEMBL3884254)
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16n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50027377
PNG
(CHEMBL3338395)
Show SMILES COCCN(C[C@H]1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1/C29H34N2O2/c1-33-16-15-31(29(32)27-13-12-23-8-2-3-9-24(23)17-27)21-22-7-6-14-30(20-22)28-18-25-10-4-5-11-26(25)19-28/h2-5,8-13,17,22,28H,6-7,14-16,18-21H2,1H3/t22-/s2
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27n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE at 50 nM by stopped flow apparatus method


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208218
PNG
(CHEMBL3883432)
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36n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208216
PNG
(CHEMBL3884690)
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36n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208215
PNG
(CHEMBL3883620)
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39n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
D-alanyl-D-alanine carboxypeptidase


(Actinomadura sp. (strain R39))
BDBM50337102
PNG
((S)-1-(2-(Diphenylmethyl)benzamido)ethaneboronate ...)
Show SMILES C[C@@H](NC(=O)c1ccccc1C(c1ccccc1)c1ccccc1)B(O)O |r|
Show InChI InChI=1/C22H22BNO3/c1-16(23(26)27)24-22(25)20-15-9-8-14-19(20)21(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16,21,26-27H,1H3,(H,24,25)/t16-/s2
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63n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Actinomadura R39 PBP after 60 mins


Citation and Details
More data for this
Ligand-Target Pair
D-alanyl-D-alanine carboxypeptidase


(Actinomadura sp. (strain R39))
BDBM50337101
PNG
((S)-1-(2-(Naphthalen-2-ylcarbonyl)benzamido)ethane...)
Show SMILES C[C@@H](NC(=O)c1ccccc1C(=O)c1ccc2ccccc2c1)B(O)O |r|
Show InChI InChI=1/C20H18BNO4/c1-13(21(25)26)22-20(24)18-9-5-4-8-17(18)19(23)16-11-10-14-6-2-3-7-15(14)12-16/h2-13,25-26H,1H3,(H,22,24)/t13-/s2
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105n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Actinomadura R39 PBP after 60 mins


Citation and Details
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50396749
PNG
(CHEMBL2172258)
Show SMILES Oc1[nH]c(=O)sc1CC(=O)Nc1ccccc1O
Show InChI InChI=1S/C11H10N2O4S/c14-7-4-2-1-3-6(7)12-9(15)5-8-10(16)13-11(17)18-8/h1-4,14,16H,5H2,(H,12,15)(H,13,17)
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107n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AKR1C3 assessed as S-tetralol oxidation by Cheng-Prusoff equation analysis


Citation and Details
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50335199
PNG
(3-Acetyl-7-(4-hydroxyphenyl)-2H-chromen-2-one | CH...)
Show SMILES CC(=O)c1cc2ccc(cc2oc1=O)-c1ccc(O)cc1
Show InChI InChI=1S/C17H12O4/c1-10(18)15-8-13-3-2-12(9-16(13)21-17(15)20)11-4-6-14(19)7-5-11/h2-9,19H,1H3
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143n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Displacement of [3H]estrone human recombinant 17beta-HSD1 expressed in Escherichia coli BL21 (DE3)-RIL by competitive inhibition assay in presence of...


Citation and Details
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50335195
PNG
(3-Acetyl-2-oxo-2H-chromen-7-yl trifluoromethanesul...)
Show SMILES CC(=O)c1cc2ccc(OS(=O)(=O)C(F)(F)F)cc2oc1=O
Show InChI InChI=1S/C12H7F3O6S/c1-6(16)9-4-7-2-3-8(5-10(7)20-11(9)17)21-22(18,19)12(13,14)15/h2-5H,1H3
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173n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Displacement of [3H]estrone human recombinant 17beta-HSD1 expressed in Escherichia coli BL21 (DE3)-RIL by competitive inhibition assay in presence of...


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50134036
PNG
(2-(2,3-Dimethyl-phenylamino)-benzoic acid | 2-(2,3...)
Show SMILES Cc1cccc(Nc2ccccc2C(O)=O)c1C
Show InChI InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
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220n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50134036
PNG
(2-(2,3-Dimethyl-phenylamino)-benzoic acid | 2-(2,3...)
Show SMILES Cc1cccc(Nc2ccccc2C(O)=O)c1C
Show InChI InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
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300n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50335198
PNG
(3-Acetyl-7-(4-methoxyphenyl)-2H-chromen-2-one | CH...)
Show SMILES COc1ccc(cc1)-c1ccc2cc(C(C)=O)c(=O)oc2c1
Show InChI InChI=1S/C18H14O4/c1-11(19)16-9-14-4-3-13(10-17(14)22-18(16)20)12-5-7-15(21-2)8-6-12/h3-10H,1-2H3
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585n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Displacement of [3H]estrone human recombinant 17beta-HSD1 expressed in Escherichia coli BL21 (DE3)-RIL by competitive inhibition assay in presence of...


Citation and Details
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50335197
PNG
(3-Acetyl-7-para-tolyl-2H-chromen-2-one | CHEMBL165...)
Show SMILES CC(=O)c1cc2ccc(cc2oc1=O)-c1ccc(C)cc1
Show InChI InChI=1S/C18H14O3/c1-11-3-5-13(6-4-11)14-7-8-15-9-16(12(2)19)18(20)21-17(15)10-14/h3-10H,1-2H3
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585n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Displacement of [3H]estrone human recombinant 17beta-HSD1 expressed in Escherichia coli BL21 (DE3)-RIL by competitive inhibition assay in presence of...


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50134036
PNG
(2-(2,3-Dimethyl-phenylamino)-benzoic acid | 2-(2,3...)
Show SMILES Cc1cccc(Nc2ccccc2C(O)=O)c1C
Show InChI InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
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810n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50335196
PNG
(3-Acetyl-7-phenyl-2H-chromen-2-one | CHEMBL1650699)
Show SMILES CC(=O)c1cc2ccc(cc2oc1=O)-c1ccccc1
Show InChI InChI=1S/C17H12O3/c1-11(18)15-9-14-8-7-13(10-16(14)20-17(15)19)12-5-3-2-4-6-12/h2-10H,1H3
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911n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Displacement of [3H]estrone human recombinant 17beta-HSD1 expressed in Escherichia coli BL21 (DE3)-RIL by competitive inhibition assay in presence of...


Citation and Details
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50396749
PNG
(CHEMBL2172258)
Show SMILES Oc1[nH]c(=O)sc1CC(=O)Nc1ccccc1O
Show InChI InChI=1S/C11H10N2O4S/c14-7-4-2-1-3-6(7)12-9(15)5-8-10(16)13-11(17)18-8/h1-4,14,16H,5H2,(H,12,15)(H,13,17)
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2.00E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50354254
PNG
(CHEMBL1836506)
Show SMILES Clc1ccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)cc1
Show InChI InChI=1S/C17H14ClN3OS2/c18-14-8-6-13(7-9-14)11-24-17-20-15(22)19-16(21-17)23-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20,21,22)
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2.50E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as su...


Citation and Details
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50396748
PNG
(CHEMBL366350)
Show SMILES O=C1CCC2(Nc3ccccc3N12)c1ccccc1
Show InChI InChI=1/C16H14N2O/c19-15-10-11-16(12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)18(15)16/h1-9,17H,10-11H2
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2.73E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AKR1C3 assessed as S-tetralol oxidation by Cheng-Prusoff equation analysis


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50354245
PNG
(CHEMBL1836519)
Show SMILES O=c1nc(SCC2CCCCC2)nc(SCc2ccccc2)[nH]1
Show InChI InChI=1S/C17H21N3OS2/c21-15-18-16(22-11-13-7-3-1-4-8-13)20-17(19-15)23-12-14-9-5-2-6-10-14/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,18,19,20,21)
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3.30E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as su...


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50354244
PNG
(CHEMBL1836467)
Show SMILES [O-][N+](=O)c1cccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)c1
Show InChI InChI=1S/C17H14N4O3S2/c22-15-18-16(25-10-12-5-2-1-3-6-12)20-17(19-15)26-11-13-7-4-8-14(9-13)21(23)24/h1-9H,10-11H2,(H,18,19,20,22)
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3.30E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as su...


Citation and Details
More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM119091
PNG
(Feglymicin (compound 30))
Show SMILES CC(C)[C@H](NC(=O)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)c1cc(O)cc(O)c1)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=O)c1ccc(O)cc1)c1cc(O)cc(O)c1)c1cc(O)cc(O)c1)c1ccc(O)cc1)c1cc(O)cc(O)c1)c1ccc(O)cc1)c1cc(O)cc(O)c1 |r|
Show InChI InChI=1/C95H97N13O30/c1-43(2)73(99-90(132)78(50-27-59(113)37-60(114)28-50)101-84(126)72(96)46-10-18-55(109)19-11-46)85(127)106-81(53-33-65(119)40-66(120)34-53)93(135)103-77(49-16-24-58(112)25-17-49)89(131)108-82(54-35-67(121)41-68(122)36-54)94(136)104-76(48-14-22-57(111)23-15-48)88(130)107-79(51-29-61(115)38-62(116)30-51)91(133)100-74(44(3)4)86(128)105-80(52-31-63(117)39-64(118)32-52)92(134)102-75(47-12-20-56(110)21-13-47)87(129)97-69(26-45-8-6-5-7-9-45)83(125)98-70(95(137)138)42-71(123)124/h5-25,27-41,43-44,69-70,72-82,109-122H,26,42,96H2,1-4H3,(H,97,129)(H,98,125)(H,99,132)(H,100,133)(H,101,126)(H,102,134)(H,103,135)(H,104,136)(H,105,128)(H,106,127)(H,107,130)(H,108,131)(H,123,124)(H,137,138)/t69-,70-,72+,73-,74-,75-,76-,77-,78+,79+,80+,81+,82+/s2
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3.40E+3n/an/an/an/an/an/an/an/a



University of Ljubljana, A?kerceva 7, 1000 Ljubljana, Slovenia





Citation and Details
More data for this
Ligand-Target Pair
MurA (S. aureus)


(Staphylococcus aureus (Firmicutes))
BDBM119091
PNG
(Feglymicin (compound 30))
Show SMILES CC(C)[C@H](NC(=O)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)c1cc(O)cc(O)c1)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=O)c1ccc(O)cc1)c1cc(O)cc(O)c1)c1cc(O)cc(O)c1)c1ccc(O)cc1)c1cc(O)cc(O)c1)c1ccc(O)cc1)c1cc(O)cc(O)c1 |r|
Show InChI InChI=1/C95H97N13O30/c1-43(2)73(99-90(132)78(50-27-59(113)37-60(114)28-50)101-84(126)72(96)46-10-18-55(109)19-11-46)85(127)106-81(53-33-65(119)40-66(120)34-53)93(135)103-77(49-16-24-58(112)25-17-49)89(131)108-82(54-35-67(121)41-68(122)36-54)94(136)104-76(48-14-22-57(111)23-15-48)88(130)107-79(51-29-61(115)38-62(116)30-51)91(133)100-74(44(3)4)86(128)105-80(52-31-63(117)39-64(118)32-52)92(134)102-75(47-12-20-56(110)21-13-47)87(129)97-69(26-45-8-6-5-7-9-45)83(125)98-70(95(137)138)42-71(123)124/h5-25,27-41,43-44,69-70,72-82,109-122H,26,42,96H2,1-4H3,(H,97,129)(H,98,125)(H,99,132)(H,100,133)(H,101,126)(H,102,134)(H,103,135)(H,104,136)(H,105,128)(H,106,127)(H,107,130)(H,108,131)(H,123,124)(H,137,138)/t69-,70-,72+,73-,74-,75-,76-,77-,78+,79+,80+,81+,82+/s2
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3.50E+3n/an/an/an/an/an/an/an/a



University of Ljubljana, A?kerceva 7, 1000 Ljubljana, Slovenia





Citation and Details
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50354234
PNG
(CHEMBL1836469)
Show SMILES Clc1ccccc1CSc1nc(SCc2ccccc2)nc(=O)[nH]1
Show InChI InChI=1S/C17H14ClN3OS2/c18-14-9-5-4-8-13(14)11-24-17-20-15(22)19-16(21-17)23-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20,21,22)
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3.60E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as su...


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50396731
PNG
(CHEMBL2172254)
Show SMILES OC(=O)COc1ccc2c(c1)oc(=O)c1ccccc21
Show InChI InChI=1S/C15H10O5/c16-14(17)8-19-9-5-6-11-10-3-1-2-4-12(10)15(18)20-13(11)7-9/h1-7H,8H2,(H,16,17)
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4.00E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50396731
PNG
(CHEMBL2172254)
Show SMILES OC(=O)COc1ccc2c(c1)oc(=O)c1ccccc21
Show InChI InChI=1S/C15H10O5/c16-14(17)8-19-9-5-6-11-10-3-1-2-4-12(10)15(18)20-13(11)7-9/h1-7H,8H2,(H,16,17)
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4.00E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50354255
PNG
(CHEMBL1836468)
Show SMILES [O-][N+](=O)c1ccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)cc1
Show InChI InChI=1S/C17H14N4O3S2/c22-15-18-16(25-10-12-4-2-1-3-5-12)20-17(19-15)26-11-13-6-8-14(9-7-13)21(23)24/h1-9H,10-11H2,(H,18,19,20,22)
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4.00E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as su...


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50354256
PNG
(CHEMBL1836460)
Show SMILES COc1ccccc1CSc1nc(SCc2ccccc2)nc(=O)[nH]1
Show InChI InChI=1S/C18H17N3O2S2/c1-23-15-10-6-5-9-14(15)12-25-18-20-16(22)19-17(21-18)24-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,20,21,22)
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4.40E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as su...


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50354254
PNG
(CHEMBL1836506)
Show SMILES Clc1ccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)cc1
Show InChI InChI=1S/C17H14ClN3OS2/c18-14-8-6-13(7-9-14)11-24-17-20-15(22)19-16(21-17)23-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20,21,22)
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4.40E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate ...


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50354232
PNG
(CHEMBL1836470)
Show SMILES Clc1cccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)c1
Show InChI InChI=1S/C17H14ClN3OS2/c18-14-8-4-7-13(9-14)11-24-17-20-15(22)19-16(21-17)23-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,19,20,21,22)
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4.50E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as su...


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50425030
PNG
(CHEMBL2312216)
Show SMILES Oc1c(CNCC#N)cc([N+]([O-])=O)c2cccnc12
Show InChI InChI=1S/C12H10N4O3/c13-3-5-14-7-8-6-10(16(18)19)9-2-1-4-15-11(9)12(8)17/h1-2,4,6,14,17H,5,7H2
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5.00E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of human recombinant cathepsin B endopeptidase activity using Z-Arg-Arg-AMC substrate assessed as inhibition constant for en...


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50354232
PNG
(CHEMBL1836470)
Show SMILES Clc1cccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)c1
Show InChI InChI=1S/C17H14ClN3OS2/c18-14-8-4-7-13(9-14)11-24-17-20-15(22)19-16(21-17)23-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,19,20,21,22)
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5.40E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate ...


Citation and Details
More data for this
Ligand-Target Pair
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