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BDBM50152752 (S)-2-((S)-2-{(S)-3,3-Dimethyl-2-[(pyrazine-2-carbonyl)-amino]-butyrylamino}-3,3-dimethyl-butyryl)-octahydro-cyclopenta[c]pyrrole-1-carboxylic acid (1-cyclopropylaminooxalyl-butyl)-amide::CHEMBL2371797

SMILES: CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1

InChI Key: InChIKey=JNDNFSGZRXGNJK-UUCJCFPFSA-N

Data: 7 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 7 hits for monomerid = 50152752   
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
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)		BDBM50152752
PNG
((S)-2-((S)-2-{(S)-3,3-Dimethyl-2-[(pyrazine-2-carb...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C34H51N7O6/c1-8-10-22(25(42)30(45)37-20-13-14-20)38-29(44)24-21-12-9-11-19(21)18-41(24)32(47)27(34(5,6)7)40-31(46)26(33(2,3)4)39-28(43)23-17-35-15-16-36-23/h15-17,19-22,24,26-27H,8-14,18H2,1-7H3,(H,37,45)(H,38,44)(H,39,43)(H,40,46)/t19?,21?,22?,24-,26+,27+/m0/s1
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 160n/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)


Article DOI: 10.1016/j.bmcl.2004.07.007
BindingDB Entry DOI: 10.7270/Q29P314N
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM50152752
PNG
((S)-2-((S)-2-{(S)-3,3-Dimethyl-2-[(pyrazine-2-carb...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C34H51N7O6/c1-8-10-22(25(42)30(45)37-20-13-14-20)38-29(44)24-21-12-9-11-19(21)18-41(24)32(47)27(34(5,6)7)40-31(46)26(33(2,3)4)39-28(43)23-17-35-15-16-36-23/h15-17,19-22,24,26-27H,8-14,18H2,1-7H3,(H,37,45)(H,38,44)(H,39,43)(H,40,46)/t19?,21?,22?,24-,26+,27+/m0/s1
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 3.90E+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)


Article DOI: 10.1016/j.bmcl.2004.07.007
BindingDB Entry DOI: 10.7270/Q29P314N
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))		BDBM50152752
PNG
((S)-2-((S)-2-{(S)-3,3-Dimethyl-2-[(pyrazine-2-carb...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C34H51N7O6/c1-8-10-22(25(42)30(45)37-20-13-14-20)38-29(44)24-21-12-9-11-19(21)18-41(24)32(47)27(34(5,6)7)40-31(46)26(33(2,3)4)39-28(43)23-17-35-15-16-36-23/h15-17,19-22,24,26-27H,8-14,18H2,1-7H3,(H,37,45)(H,38,44)(H,39,43)(H,40,46)/t19?,21?,22?,24-,26+,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)


Article DOI: 10.1016/j.bmcl.2004.07.007
BindingDB Entry DOI: 10.7270/Q29P314N
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens (Human))		BDBM50152752
PNG
((S)-2-((S)-2-{(S)-3,3-Dimethyl-2-[(pyrazine-2-carb...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C34H51N7O6/c1-8-10-22(25(42)30(45)37-20-13-14-20)38-29(44)24-21-12-9-11-19(21)18-41(24)32(47)27(34(5,6)7)40-31(46)26(33(2,3)4)39-28(43)23-17-35-15-16-36-23/h15-17,19-22,24,26-27H,8-14,18H2,1-7H3,(H,37,45)(H,38,44)(H,39,43)(H,40,46)/t19?,21?,22?,24-,26+,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)


Article DOI: 10.1016/j.bmcl.2004.07.007
BindingDB Entry DOI: 10.7270/Q29P314N
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))		BDBM50152752
PNG
((S)-2-((S)-2-{(S)-3,3-Dimethyl-2-[(pyrazine-2-carb...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C34H51N7O6/c1-8-10-22(25(42)30(45)37-20-13-14-20)38-29(44)24-21-12-9-11-19(21)18-41(24)32(47)27(34(5,6)7)40-31(46)26(33(2,3)4)39-28(43)23-17-35-15-16-36-23/h15-17,19-22,24,26-27H,8-14,18H2,1-7H3,(H,37,45)(H,38,44)(H,39,43)(H,40,46)/t19?,21?,22?,24-,26+,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)


Article DOI: 10.1016/j.bmcl.2004.07.007
BindingDB Entry DOI: 10.7270/Q29P314N
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50152752
PNG
((S)-2-((S)-2-{(S)-3,3-Dimethyl-2-[(pyrazine-2-carb...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C34H51N7O6/c1-8-10-22(25(42)30(45)37-20-13-14-20)38-29(44)24-21-12-9-11-19(21)18-41(24)32(47)27(34(5,6)7)40-31(46)26(33(2,3)4)39-28(43)23-17-35-15-16-36-23/h15-17,19-22,24,26-27H,8-14,18H2,1-7H3,(H,37,45)(H,38,44)(H,39,43)(H,40,46)/t19?,21?,22?,24-,26+,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)


Article DOI: 10.1016/j.bmcl.2004.07.007
BindingDB Entry DOI: 10.7270/Q29P314N
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50152752
PNG
((S)-2-((S)-2-{(S)-3,3-Dimethyl-2-[(pyrazine-2-carb...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C34H51N7O6/c1-8-10-22(25(42)30(45)37-20-13-14-20)38-29(44)24-21-12-9-11-19(21)18-41(24)32(47)27(34(5,6)7)40-31(46)26(33(2,3)4)39-28(43)23-17-35-15-16-36-23/h15-17,19-22,24,26-27H,8-14,18H2,1-7H3,(H,37,45)(H,38,44)(H,39,43)(H,40,46)/t19?,21?,22?,24-,26+,27+/m0/s1
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 1.23E+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)


Article DOI: 10.1016/j.bmcl.2004.07.007
BindingDB Entry DOI: 10.7270/Q29P314N
More data for this
Ligand-Target Pair