BDBM50120309 CHEMBL108189::Peptide Boronic Acid analogue

SMILES: CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1

InChI Key: InChIKey=LLEUUNMVDOWADP-RRPYQFALSA-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 = 50120309   

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)	BDBM50120309 (CHEMBL108189 | Peptide Boronic Acid analogue) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 Show InChI InChI=1S/C42H63BN6O11/c1-22(2)34(47-37(55)27(15-16-32(50)51)45-36(54)26(44)21-33(52)53)39(57)48-35(23(3)4)40(58)49-17-11-14-28(49)38(56)46-31(18-24-12-9-8-10-13-24)43-59-30-20-25-19-29(41(25,5)6)42(30,7)60-43/h8-10,12-13,22-23,25-31,34-35H,11,14-21,44H2,1-7H3,(H,45,54)(H,46,56)(H,47,55)(H,48,57)(H,50,51)(H,52,53)/t25-,26-,27-,28+,29-,30+,31-,34-,35-,42-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	500	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))	BDBM50120309 (CHEMBL108189 | Peptide Boronic Acid analogue) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 Show InChI InChI=1S/C42H63BN6O11/c1-22(2)34(47-37(55)27(15-16-32(50)51)45-36(54)26(44)21-33(52)53)39(57)48-35(23(3)4)40(58)49-17-11-14-28(49)38(56)46-31(18-24-12-9-8-10-13-24)43-59-30-20-25-19-29(41(25,5)6)42(30,7)60-43/h8-10,12-13,22-23,25-31,34-35H,11,14-21,44H2,1-7H3,(H,45,54)(H,46,56)(H,47,55)(H,48,57)(H,50,51)(H,52,53)/t25-,26-,27-,28+,29-,30+,31-,34-,35-,42-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	70	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