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BDBM50093010 (S)-2-{[(2S,4R)-1-((S)-2-{(S)-2-[(R)-2-((S)-2-Acetylamino-3-carboxy-propionylamino)-4-carboxy-butyrylamino]-2-cyclohexyl-acetylamino}-3-methyl-butyryl)-4-(naphthalen-2-ylmethoxy)-pyrrolidine-2-carbonyl]-amino}-pentanoic acid::CHEMBL432156

SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C1CCCCC1)C(C)C)OCc1ccc2ccccc2c1)C(O)=O

InChI Key: InChIKey=RDDUFBHDGJRHTC-DXWUVSIASA-N

Data: 1 KI  5 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 6 hits for monomerid = 50093010   
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)
BDBM50093010
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(S)-2-[(R)-2-((S)-2-Acet...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C1CCCCC1)C(C)C)OCc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C45H62N6O13/c1-5-11-33(45(62)63)48-42(59)35-21-31(64-24-27-16-17-28-12-9-10-15-30(28)20-27)23-51(35)44(61)38(25(2)3)49-43(60)39(29-13-7-6-8-14-29)50-40(57)32(18-19-36(53)54)47-41(58)34(22-37(55)56)46-26(4)52/h9-10,12,15-17,20,25,29,31-35,38-39H,5-8,11,13-14,18-19,21-24H2,1-4H3,(H,46,52)(H,47,58)(H,48,59)(H,49,60)(H,50,57)(H,53,54)(H,55,56)(H,62,63)/t31-,32-,33+,34+,35+,38+,39+/m1/s1
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3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa)
BDBM50093010
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(S)-2-[(R)-2-((S)-2-Acet...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C1CCCCC1)C(C)C)OCc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C45H62N6O13/c1-5-11-33(45(62)63)48-42(59)35-21-31(64-24-27-16-17-28-12-9-10-15-30(28)20-27)23-51(35)44(61)38(25(2)3)49-43(60)39(29-13-7-6-8-14-29)50-40(57)32(18-19-36(53)54)47-41(58)34(22-37(55)56)46-26(4)52/h9-10,12,15-17,20,25,29,31-35,38-39H,5-8,11,13-14,18-19,21-24H2,1-4H3,(H,46,52)(H,47,58)(H,48,59)(H,49,60)(H,50,57)(H,53,54)(H,55,56)(H,62,63)/t31-,32-,33+,34+,35+,38+,39+/m1/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against porcine pancreatic elastase (PPE)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093010
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(S)-2-[(R)-2-((S)-2-Acet...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C1CCCCC1)C(C)C)OCc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C45H62N6O13/c1-5-11-33(45(62)63)48-42(59)35-21-31(64-24-27-16-17-28-12-9-10-15-30(28)20-27)23-51(35)44(61)38(25(2)3)49-43(60)39(29-13-7-6-8-14-29)50-40(57)32(18-19-36(53)54)47-41(58)34(22-37(55)56)46-26(4)52/h9-10,12,15-17,20,25,29,31-35,38-39H,5-8,11,13-14,18-19,21-24H2,1-4H3,(H,46,52)(H,47,58)(H,48,59)(H,49,60)(H,50,57)(H,53,54)(H,55,56)(H,62,63)/t31-,32-,33+,34+,35+,38+,39+/m1/s1
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n/an/a 27n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens (Human))
BDBM50093010
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(S)-2-[(R)-2-((S)-2-Acet...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C1CCCCC1)C(C)C)OCc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C45H62N6O13/c1-5-11-33(45(62)63)48-42(59)35-21-31(64-24-27-16-17-28-12-9-10-15-30(28)20-27)23-51(35)44(61)38(25(2)3)49-43(60)39(29-13-7-6-8-14-29)50-40(57)32(18-19-36(53)54)47-41(58)34(22-37(55)56)46-26(4)52/h9-10,12,15-17,20,25,29,31-35,38-39H,5-8,11,13-14,18-19,21-24H2,1-4H3,(H,46,52)(H,47,58)(H,48,59)(H,49,60)(H,50,57)(H,53,54)(H,55,56)(H,62,63)/t31-,32-,33+,34+,35+,38+,39+/m1/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50093010
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(S)-2-[(R)-2-((S)-2-Acet...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C1CCCCC1)C(C)C)OCc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C45H62N6O13/c1-5-11-33(45(62)63)48-42(59)35-21-31(64-24-27-16-17-28-12-9-10-15-30(28)20-27)23-51(35)44(61)38(25(2)3)49-43(60)39(29-13-7-6-8-14-29)50-40(57)32(18-19-36(53)54)47-41(58)34(22-37(55)56)46-26(4)52/h9-10,12,15-17,20,25,29,31-35,38-39H,5-8,11,13-14,18-19,21-24H2,1-4H3,(H,46,52)(H,47,58)(H,48,59)(H,49,60)(H,50,57)(H,53,54)(H,55,56)(H,62,63)/t31-,32-,33+,34+,35+,38+,39+/m1/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human leukocyte elastase (HLE)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50093010
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(S)-2-[(R)-2-((S)-2-Acet...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C1CCCCC1)C(C)C)OCc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C45H62N6O13/c1-5-11-33(45(62)63)48-42(59)35-21-31(64-24-27-16-17-28-12-9-10-15-30(28)20-27)23-51(35)44(61)38(25(2)3)49-43(60)39(29-13-7-6-8-14-29)50-40(57)32(18-19-36(53)54)47-41(58)34(22-37(55)56)46-26(4)52/h9-10,12,15-17,20,25,29,31-35,38-39H,5-8,11,13-14,18-19,21-24H2,1-4H3,(H,46,52)(H,47,58)(H,48,59)(H,49,60)(H,50,57)(H,53,54)(H,55,56)(H,62,63)/t31-,32-,33+,34+,35+,38+,39+/m1/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against cathepsin B


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair