BDBM50120305 CHEMBL111765::Peptide Boronic Acid analogue

SMILES: CCCCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1

InChI Key: InChIKey=FMCWFOLOVQNFCC-OZILHEDHSA-N

Data: 1 KI  1 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 2 hits for monomerid = 50120305   

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
Hepatitis C virus serine protease, NS3/NS4A (Hepatitis C virus)	BDBM50120305 (CHEMBL111765 | Peptide Boronic Acid analogue) Show SMILES CCCCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 Show InChI InChI=1S/C41H69BN6O11/c1-9-10-11-12-15-30(42-58-29-20-24-19-28(40(24,6)7)41(29,8)59-42)45-37(55)27-14-13-18-48(27)39(57)34(23(4)5)47-38(56)33(22(2)3)46-36(54)26(16-17-31(49)50)44-35(53)25(43)21-32(51)52/h22-30,33-34H,9-21,43H2,1-8H3,(H,44,53)(H,45,55)(H,46,54)(H,47,56)(H,49,50)(H,51,52)/t24-,25-,26-,27+,28-,29+,30-,33-,34-,41-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Binding affinity against Hepatitis C virus NS3 protease				Bioorg Med Chem Lett 12: 3199-202 (2002) BindingDB Entry DOI: 10.7270/Q2R49Q38
					More data for this Ligand-Target Pair
Chymotrypsin (Homo sapiens (Human))	BDBM50120305 (CHEMBL111765 | Peptide Boronic Acid analogue) Show SMILES CCCCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 Show InChI InChI=1S/C41H69BN6O11/c1-9-10-11-12-15-30(42-58-29-20-24-19-28(40(24,6)7)41(29,8)59-42)45-37(55)27-14-13-18-48(27)39(57)34(23(4)5)47-38(56)33(22(2)3)46-36(54)26(16-17-31(49)50)44-35(53)25(43)21-32(51)52/h22-30,33-34H,9-21,43H2,1-8H3,(H,44,53)(H,45,55)(H,46,54)(H,47,56)(H,49,50)(H,51,52)/t24-,25-,26-,27+,28-,29+,30-,33-,34-,41-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	420	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibitory concentration against Human pancreatic Serine protease chymotrypsin				Bioorg Med Chem Lett 12: 3199-202 (2002) BindingDB Entry DOI: 10.7270/Q2R49Q38
					More data for this Ligand-Target Pair