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BDBM50137733 (1S,5S,6R)-2-((S)-3,3-Dimethyl-2-{(S)-3-methyl-2-[(pyrazine-2-carbonyl)-amino]-butyrylamino}-butyryl)-octahydro-cyclopenta[c]pyrrole-1-carboxylic acid [1-((S)-cyclopropylaminooxalyl)-butyl]-amide::CHEMBL86453

SMILES: CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1

InChI Key: InChIKey=KOKNYEMMHABSGG-RKISWGBFSA-N

Data: 11 KI  2 IC50

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 13 hits for monomerid = 50137733   
Target/Host
(Institution)
LigandTarget/Host
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 (B and K)


(Homo sapiens)
BDBM50137733
PNG
((1S,5S,6R)-2-((S)-3,3-Dimethyl-2-{(S)-3-methyl-2-[...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C33H49N7O6/c1-7-9-22(26(41)31(45)36-20-12-13-20)37-30(44)25-21-11-8-10-19(21)17-40(25)32(46)27(33(4,5)6)39-29(43)24(18(2)3)38-28(42)23-16-34-14-15-35-23/h14-16,18-22,24-25,27H,7-13,17H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t19-,21-,22-,24-,25-,27+/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against cathepsin B


Citation and Details
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50137733
PNG
((1S,5S,6R)-2-((S)-3,3-Dimethyl-2-{(S)-3-methyl-2-[...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C33H49N7O6/c1-7-9-22(26(41)31(45)36-20-12-13-20)37-30(44)25-21-11-8-10-19(21)17-40(25)32(46)27(33(4,5)6)39-29(43)24(18(2)3)38-28(42)23-16-34-14-15-35-23/h14-16,18-22,24-25,27H,7-13,17H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t19-,21-,22-,24-,25-,27+/m0/s1
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80n/an/an/an/an/an/an/an/a



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of HCV NS3 protease in the pNA based inhibition assay


Bioorg Med Chem Lett 14: 5007-11 (2004)

More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50137733
PNG
((1S,5S,6R)-2-((S)-3,3-Dimethyl-2-{(S)-3-methyl-2-[...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C33H49N7O6/c1-7-9-22(26(41)31(45)36-20-12-13-20)37-30(44)25-21-11-8-10-19(21)17-40(25)32(46)27(33(4,5)6)39-29(43)24(18(2)3)38-28(42)23-16-34-14-15-35-23/h14-16,18-22,24-25,27H,7-13,17H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t19-,21-,22-,24-,25-,27+/m0/s1
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84n/an/an/an/an/an/an/an/a



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Protease using PNA assay in rats


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50137733
PNG
((1S,5S,6R)-2-((S)-3,3-Dimethyl-2-{(S)-3-methyl-2-[...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C33H49N7O6/c1-7-9-22(26(41)31(45)36-20-12-13-20)37-30(44)25-21-11-8-10-19(21)17-40(25)32(46)27(33(4,5)6)39-29(43)24(18(2)3)38-28(42)23-16-34-14-15-35-23/h14-16,18-22,24-25,27H,7-13,17H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t19-,21-,22-,24-,25-,27+/m0/s1
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154n/an/an/an/an/an/an/an/a



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against cathepsin L


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


(Homo sapiens (human))
BDBM50137733
PNG
((1S,5S,6R)-2-((S)-3,3-Dimethyl-2-{(S)-3-methyl-2-[...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C33H49N7O6/c1-7-9-22(26(41)31(45)36-20-12-13-20)37-30(44)25-21-11-8-10-19(21)17-40(25)32(46)27(33(4,5)6)39-29(43)24(18(2)3)38-28(42)23-16-34-14-15-35-23/h14-16,18-22,24-25,27H,7-13,17H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t19-,21-,22-,24-,25-,27+/m0/s1
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492n/an/an/an/an/an/an/an/a



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against cathepsin K


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


(Homo sapiens)
BDBM50137733
PNG
((1S,5S,6R)-2-((S)-3,3-Dimethyl-2-{(S)-3-methyl-2-[...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C33H49N7O6/c1-7-9-22(26(41)31(45)36-20-12-13-20)37-30(44)25-21-11-8-10-19(21)17-40(25)32(46)27(33(4,5)6)39-29(43)24(18(2)3)38-28(42)23-16-34-14-15-35-23/h14-16,18-22,24-25,27H,7-13,17H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t19-,21-,22-,24-,25-,27+/m0/s1
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1.60E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Binding affinity towards human cathepsin B


Bioorg Med Chem Lett 14: 5007-11 (2004)

More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50137733
PNG
((1S,5S,6R)-2-((S)-3,3-Dimethyl-2-{(S)-3-methyl-2-[...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C33H49N7O6/c1-7-9-22(26(41)31(45)36-20-12-13-20)37-30(44)25-21-11-8-10-19(21)17-40(25)32(46)27(33(4,5)6)39-29(43)24(18(2)3)38-28(42)23-16-34-14-15-35-23/h14-16,18-22,24-25,27H,7-13,17H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t19-,21-,22-,24-,25-,27+/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Binding affinity towards human plasmin


Bioorg Med Chem Lett 14: 5007-11 (2004)

More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (human))
BDBM50137733
PNG
((1S,5S,6R)-2-((S)-3,3-Dimethyl-2-{(S)-3-methyl-2-[...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C33H49N7O6/c1-7-9-22(26(41)31(45)36-20-12-13-20)37-30(44)25-21-11-8-10-19(21)17-40(25)32(46)27(33(4,5)6)39-29(43)24(18(2)3)38-28(42)23-16-34-14-15-35-23/h14-16,18-22,24-25,27H,7-13,17H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t19-,21-,22-,24-,25-,27+/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Binding affinity towards human trypsin


Bioorg Med Chem Lett 14: 5007-11 (2004)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50137733
PNG
((1S,5S,6R)-2-((S)-3,3-Dimethyl-2-{(S)-3-methyl-2-[...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C33H49N7O6/c1-7-9-22(26(41)31(45)36-20-12-13-20)37-30(44)25-21-11-8-10-19(21)17-40(25)32(46)27(33(4,5)6)39-29(43)24(18(2)3)38-28(42)23-16-34-14-15-35-23/h14-16,18-22,24-25,27H,7-13,17H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t19-,21-,22-,24-,25-,27+/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin


Bioorg Med Chem Lett 14: 5007-11 (2004)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50137733
PNG
((1S,5S,6R)-2-((S)-3,3-Dimethyl-2-{(S)-3-methyl-2-[...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C33H49N7O6/c1-7-9-22(26(41)31(45)36-20-12-13-20)37-30(44)25-21-11-8-10-19(21)17-40(25)32(46)27(33(4,5)6)39-29(43)24(18(2)3)38-28(42)23-16-34-14-15-35-23/h14-16,18-22,24-25,27H,7-13,17H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t19-,21-,22-,24-,25-,27+/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Binding affinity towards human Chymotrypsinogen


Bioorg Med Chem Lett 14: 5007-11 (2004)

More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50137733
PNG
((1S,5S,6R)-2-((S)-3,3-Dimethyl-2-{(S)-3-methyl-2-[...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C33H49N7O6/c1-7-9-22(26(41)31(45)36-20-12-13-20)37-30(44)25-21-11-8-10-19(21)17-40(25)32(46)27(33(4,5)6)39-29(43)24(18(2)3)38-28(42)23-16-34-14-15-35-23/h14-16,18-22,24-25,27H,7-13,17H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t19-,21-,22-,24-,25-,27+/m0/s1
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1.54E+5n/an/an/an/an/an/an/an/a



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Binding affinity towards human cathepsin L


Bioorg Med Chem Lett 14: 5007-11 (2004)

More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50137733
PNG
((1S,5S,6R)-2-((S)-3,3-Dimethyl-2-{(S)-3-methyl-2-[...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C33H49N7O6/c1-7-9-22(26(41)31(45)36-20-12-13-20)37-30(44)25-21-11-8-10-19(21)17-40(25)32(46)27(33(4,5)6)39-29(43)24(18(2)3)38-28(42)23-16-34-14-15-35-23/h14-16,18-22,24-25,27H,7-13,17H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t19-,21-,22-,24-,25-,27+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Chymotrypsin


Citation and Details
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50137733
PNG
((1S,5S,6R)-2-((S)-3,3-Dimethyl-2-{(S)-3-methyl-2-[...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C33H49N7O6/c1-7-9-22(26(41)31(45)36-20-12-13-20)37-30(44)25-21-11-8-10-19(21)17-40(25)32(46)27(33(4,5)6)39-29(43)24(18(2)3)38-28(42)23-16-34-14-15-35-23/h14-16,18-22,24-25,27H,7-13,17H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t19-,21-,22-,24-,25-,27+/m0/s1
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n/an/a 2.21E+3n/an/an/an/an/an/a



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Protease using replicon assay in rats at 25 microM concentration


Citation and Details
More data for this
Ligand-Target Pair