BDBM50096724 (S)-4-((S)-1-{(S)-1-[(S)-1-((R)-1-Aminooxalyl-pentylcarbamoyl)-3-methyl-butylcarbamoyl]-2,2-dimethyl-propylcarbamoyl}-2-o-tolyl-ethylcarbamoyl)-4-[(S)-3-carboxy-2-(3-carboxy-propionylamino)-propionylamino]-butyric acid::CHEMBL331243

SMILES: CCCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)C(N)=O

InChI Key: InChIKey=CEEARFKAZMLMSC-NOCPHRDISA-N

Data: 4 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 4 hits for monomerid = 50096724   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Leukocyte elastase (Homo sapiens (Human))	BDBM50096724 ((S)-4-((S)-1-{(S)-1-[(S)-1-((R)-1-Aminooxalyl-pent...) Show SMILES CCCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)C(N)=O Show InChI InChI=1S/C42H63N7O14/c1-8-9-14-25(34(57)36(43)58)45-38(60)27(19-22(2)3)48-41(63)35(42(5,6)7)49-40(62)28(20-24-13-11-10-12-23(24)4)47-37(59)26(15-17-31(51)52)46-39(61)29(21-33(55)56)44-30(50)16-18-32(53)54/h10-13,22,25-29,35H,8-9,14-21H2,1-7H3,(H2,43,58)(H,44,50)(H,45,60)(H,46,61)(H,47,59)(H,48,63)(H,49,62)(H,51,52)(H,53,54)(H,55,56)/t25-,26+,27+,28+,29+,35-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Roche Discover Welwyn Curated by ChEMBL					Assay Description Compound was tested for inhibition of Elastase				Bioorg Med Chem Lett 11: 355-7 (2001) BindingDB Entry DOI: 10.7270/Q2WQ0322
					More data for this Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A (Hepatitis C virus)	BDBM50096724 ((S)-4-((S)-1-{(S)-1-[(S)-1-((R)-1-Aminooxalyl-pent...) Show SMILES CCCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)C(N)=O Show InChI InChI=1S/C42H63N7O14/c1-8-9-14-25(34(57)36(43)58)45-38(60)27(19-22(2)3)48-41(63)35(42(5,6)7)49-40(62)28(20-24-13-11-10-12-23(24)4)47-37(59)26(15-17-31(51)52)46-39(61)29(21-33(55)56)44-30(50)16-18-32(53)54/h10-13,22,25-29,35H,8-9,14-21H2,1-7H3,(H2,43,58)(H,44,50)(H,45,60)(H,46,61)(H,47,59)(H,48,63)(H,49,62)(H,51,52)(H,53,54)(H,55,56)/t25-,26+,27+,28+,29+,35-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Roche Discover Welwyn Curated by ChEMBL					Assay Description Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 variant with Y181C plus K103N mutatio...				Bioorg Med Chem Lett 11: 355-7 (2001) BindingDB Entry DOI: 10.7270/Q2WQ0322
					More data for this Ligand-Target Pair
Trypsin (Homo sapiens (Human))	BDBM50096724 ((S)-4-((S)-1-{(S)-1-[(S)-1-((R)-1-Aminooxalyl-pent...) Show SMILES CCCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)C(N)=O Show InChI InChI=1S/C42H63N7O14/c1-8-9-14-25(34(57)36(43)58)45-38(60)27(19-22(2)3)48-41(63)35(42(5,6)7)49-40(62)28(20-24-13-11-10-12-23(24)4)47-37(59)26(15-17-31(51)52)46-39(61)29(21-33(55)56)44-30(50)16-18-32(53)54/h10-13,22,25-29,35H,8-9,14-21H2,1-7H3,(H2,43,58)(H,44,50)(H,45,60)(H,46,61)(H,47,59)(H,48,63)(H,49,62)(H,51,52)(H,53,54)(H,55,56)/t25-,26+,27+,28+,29+,35-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Roche Discover Welwyn Curated by ChEMBL					Assay Description Inhibitory activity against Opioid receptor mu 1 of (endomorphin 2) in guinea pig ileum was determined				Bioorg Med Chem Lett 11: 355-7 (2001) BindingDB Entry DOI: 10.7270/Q2WQ0322
					More data for this Ligand-Target Pair
Chymotrypsin (Homo sapiens (Human))	BDBM50096724 ((S)-4-((S)-1-{(S)-1-[(S)-1-((R)-1-Aminooxalyl-pent...) Show SMILES CCCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)C(N)=O Show InChI InChI=1S/C42H63N7O14/c1-8-9-14-25(34(57)36(43)58)45-38(60)27(19-22(2)3)48-41(63)35(42(5,6)7)49-40(62)28(20-24-13-11-10-12-23(24)4)47-37(59)26(15-17-31(51)52)46-39(61)29(21-33(55)56)44-30(50)16-18-32(53)54/h10-13,22,25-29,35H,8-9,14-21H2,1-7H3,(H2,43,58)(H,44,50)(H,45,60)(H,46,61)(H,47,59)(H,48,63)(H,49,62)(H,51,52)(H,53,54)(H,55,56)/t25-,26+,27+,28+,29+,35-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Roche Discover Welwyn Curated by ChEMBL					Assay Description Compound was tested for inhibition of Serine protease chymotrypsin				Bioorg Med Chem Lett 11: 355-7 (2001) BindingDB Entry DOI: 10.7270/Q2WQ0322
					More data for this Ligand-Target Pair