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BDBM50066648 ((S)-3-Methyl-1-{3-[(S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)-pentanoylamino]-4-oxo-pyrrolidin-1-ylmethyl}-butyl)-carbamic acid benzyl ester::CHEMBL119285

SMILES: CC(C)C[C@@H](CN1CC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccncc2)C(=O)C1)NC(=O)OCc1ccccc1

InChI Key: InChIKey=YCGCXDDZHQMZQY-TXIPYEPDSA-N

Data: 4 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50066648   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cathepsin K


(Homo sapiens (human))
BDBM50066648
PNG
(((S)-3-Methyl-1-{3-[(S)-4-methyl-2-(pyridin-4-ylme...)
Show SMILES CC(C)C[C@@H](CN1CC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccncc2)C(=O)C1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H43N5O6/c1-21(2)14-25(33-30(39)41-19-23-8-6-5-7-9-23)16-36-17-27(28(37)18-36)34-29(38)26(15-22(3)4)35-31(40)42-20-24-10-12-32-13-11-24/h5-13,21-22,25-27H,14-20H2,1-4H3,(H,33,39)(H,34,38)(H,35,40)/t25-,26-,27?/m0/s1
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3.5n/an/an/an/an/an/an/an/a



MSD Animal Health Innovation GmbH

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin)


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


(Homo sapiens (human))
BDBM50066648
PNG
(((S)-3-Methyl-1-{3-[(S)-4-methyl-2-(pyridin-4-ylme...)
Show SMILES CC(C)C[C@@H](CN1CC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccncc2)C(=O)C1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H43N5O6/c1-21(2)14-25(33-30(39)41-19-23-8-6-5-7-9-23)16-36-17-27(28(37)18-36)34-29(38)26(15-22(3)4)35-31(40)42-20-24-10-12-32-13-11-24/h5-13,21-22,25-27H,14-20H2,1-4H3,(H,33,39)(H,34,38)(H,35,40)/t25-,26-,27?/m0/s1
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3.5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin L1


(Homo sapiens (human))
BDBM50066648
PNG
(((S)-3-Methyl-1-{3-[(S)-4-methyl-2-(pyridin-4-ylme...)
Show SMILES CC(C)C[C@@H](CN1CC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccncc2)C(=O)C1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H43N5O6/c1-21(2)14-25(33-30(39)41-19-23-8-6-5-7-9-23)16-36-17-27(28(37)18-36)34-29(38)26(15-22(3)4)35-31(40)42-20-24-10-12-32-13-11-24/h5-13,21-22,25-27H,14-20H2,1-4H3,(H,33,39)(H,34,38)(H,35,40)/t25-,26-,27?/m0/s1
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120n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L


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


(Homo sapiens)
BDBM50066648
PNG
(((S)-3-Methyl-1-{3-[(S)-4-methyl-2-(pyridin-4-ylme...)
Show SMILES CC(C)C[C@@H](CN1CC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccncc2)C(=O)C1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H43N5O6/c1-21(2)14-25(33-30(39)41-19-23-8-6-5-7-9-23)16-36-17-27(28(37)18-36)34-29(38)26(15-22(3)4)35-31(40)42-20-24-10-12-32-13-11-24/h5-13,21-22,25-27H,14-20H2,1-4H3,(H,33,39)(H,34,38)(H,35,40)/t25-,26-,27?/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B


Citation and Details
More data for this
Ligand-Target Pair