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PDB code 2VNT

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 1 hit Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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
Urokinase-type plasminogen activator

  (275/276 > 99%)
(Homo sapiens (Human))
BDBM16159
PNG
((2R)-1-({4-chloro-1-[(diaminomethylidene)amino]iso...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ncc(Cl)c2ccc(cc12)S(=O)(=O)[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](-[#8])=O |r|
Show InChI InChI=1/C15H16ClN5O4S/c16-11-7-19-13(20-15(17)18)10-6-8(3-4-9(10)11)26(24,25)21-5-1-2-12(21)14(22)23/h3-4,6-7,12H,1-2,5H2,(H,22,23)(H4,17,18,19,20)/t12-/s2
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Article
PubMed
9.90 -47.5n/an/an/an/an/a8.137



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 10 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
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
Urokinase-type plasminogen activator

  (275/276 > 99%)
(Homo sapiens (Human))
BDBM16147
PNG
((2S)-2-({4-chloro-1-[(diaminomethylidene)amino]iso...)
Show SMILES [#6]-[#6@H](-[#7]S(=O)(=O)c1ccc2c(Cl)cnc(\[#7]=[#6](/[#7])-[#7])c2c1)-[#6](-[#8])=O |r|
Show InChI InChI=1/C13H14ClN5O4S/c1-6(12(20)21)19-24(22,23)7-2-3-8-9(4-7)11(18-13(15)16)17-5-10(8)14/h2-6,19H,1H3,(H,20,21)(H4,15,16,17,18)/t6-/s2
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Article
PubMed
21 -45.6n/an/an/an/an/a8.137



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


Citation and Details
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator

  (275/276 > 99%)
(Homo sapiens (Human))
BDBM16146
PNG
((2R)-2-({4-chloro-1-[(diaminomethylidene)amino]iso...)
Show SMILES [#6]-[#6@@H](-[#7]S(=O)(=O)c1ccc2c(Cl)cnc(\[#7]=[#6](/[#7])-[#7])c2c1)-[#6](-[#8])=O |r|
Show InChI InChI=1/C13H14ClN5O4S/c1-6(12(20)21)19-24(22,23)7-2-3-8-9(4-7)11(18-13(15)16)17-5-10(8)14/h2-6,19H,1H3,(H,20,21)(H4,15,16,17,18)/t6-/s2
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Article
PubMed
28 -44.8n/an/an/an/an/a8.137



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


Citation and Details
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator

  (275/276 > 99%)
(Homo sapiens (Human))
BDBM16139
PNG
(1-guanidino-7-sulfonamidoisoquinoline 13 | 2-({4-c...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ncc(Cl)c2ccc(cc12)S(=O)(=O)[#7]-[#6]-[#6](-[#8])=O
Show InChI InChI=1S/C12H12ClN5O4S/c13-9-4-16-11(18-12(14)15)8-3-6(1-2-7(8)9)23(21,22)17-5-10(19)20/h1-4,17H,5H2,(H,19,20)(H4,14,15,16,18)
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Article
PubMed
48 -43.5n/an/an/an/an/a8.137



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


Citation and Details
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator

  (275/276 > 99%)
(Homo sapiens (Human))
BDBM16142
PNG
(2-({4-chloro-1-[(diaminomethylidene)amino]isoquino...)
Show SMILES [#6]-[#7](-[#6]-[#6](-[#8])=O)S(=O)(=O)c1ccc2c(Cl)cnc(\[#7]=[#6](/[#7])-[#7])c2c1
Show InChI InChI=1S/C13H14ClN5O4S/c1-19(6-11(20)21)24(22,23)7-2-3-8-9(4-7)12(18-13(15)16)17-5-10(8)14/h2-5H,6H2,1H3,(H,20,21)(H4,15,16,17,18)
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Article
PubMed
54 -43.2n/an/an/an/an/a8.137



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


Citation and Details
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator

  (275/276 > 99%)
(Homo sapiens (Human))
BDBM16160
PNG
((2S)-1-({4-chloro-1-[(diaminomethylidene)amino]iso...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ncc(Cl)c2ccc(cc12)S(=O)(=O)[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](-[#8])=O |r|
Show InChI InChI=1/C15H16ClN5O4S/c16-11-7-19-13(20-15(17)18)10-6-8(3-4-9(10)11)26(24,25)21-5-1-2-12(21)14(22)23/h3-4,6-7,12H,1-2,5H2,(H,22,23)(H4,17,18,19,20)/t12-/s2
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Article
PubMed
111 -41.3n/an/an/an/an/a8.137



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


Citation and Details
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator

  (275/276 > 99%)
(Homo sapiens (Human))
BDBM16134
PNG
(1-guanidino-7-sulfonamidoisoquinoline 8 | 2-[4-chl...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ncc(Cl)c2ccc(cc12)S(=O)(=O)[#7]-1-[#6]-[#6]-[#6]-[#6]-1
Show InChI InChI=1S/C14H16ClN5O2S/c15-12-8-18-13(19-14(16)17)11-7-9(3-4-10(11)12)23(21,22)20-5-1-2-6-20/h3-4,7-8H,1-2,5-6H2,(H4,16,17,18,19)
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Article
PubMed
130 -40.9n/an/an/an/an/a8.137



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


Citation and Details
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator

  (275/276 > 99%)
(Homo sapiens (Human))
BDBM16132
PNG
(1-guanidino-7-sulfonamidoisoquinoline 6 | 2-(4-chl...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ncc(Cl)c2ccc(cc12)S([#7])(=O)=O
Show InChI InChI=1S/C10H10ClN5O2S/c11-8-4-15-9(16-10(12)13)7-3-5(19(14,17)18)1-2-6(7)8/h1-4H,(H2,14,17,18)(H4,12,13,15,16)
PDB
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Article
PubMed
140 -40.7n/an/an/an/an/a8.137



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


Citation and Details
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator

  (275/276 > 99%)
(Homo sapiens (Human))
BDBM16162
PNG
(2-(4-chloro-7-{[(2R)-2-(hydroxymethyl)pyrrolidine-...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ncc(Cl)c2ccc(cc12)S(=O)(=O)[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6]-[#8] |r|
Show InChI InChI=1/C15H18ClN5O3S/c16-13-7-19-14(20-15(17)18)12-6-10(3-4-11(12)13)25(23,24)21-5-1-2-9(21)8-22/h3-4,6-7,9,22H,1-2,5,8H2,(H4,17,18,19,20)/t9-/s2
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Article
PubMed
160 -40.3n/an/an/an/an/a8.137



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


Citation and Details
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator

  (275/276 > 99%)
(Homo sapiens (Human))
BDBM16130
PNG
(1-guanidino-7-sulfonamidoisoquinoline 4 | 2-(7-sul...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1nccc2ccc(cc12)S([#7])(=O)=O
Show InChI InChI=1S/C10H11N5O2S/c11-10(12)15-9-8-5-7(18(13,16)17)2-1-6(8)3-4-14-9/h1-5H,(H2,13,16,17)(H4,11,12,14,15)
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Article
PubMed
280 -38.9n/an/an/an/an/a8.137



Pfizer



Assay Description
Ki values for compounds were calculated by incubation of each enzyme with its substrate and various compound concentrations. Absorbance was read at 4...


Citation and Details
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator

  (275/276 > 99%)
(Homo sapiens (Human))
BDBM14320
PNG
(1-amino-isoquinoline | CHEMBL62083 | Fragment 17 |...)
Show SMILES Nc1nccc2ccccc12
Show InChI InChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)
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Article
PubMed
5.01E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of urokinase


Citation and Details
More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output