BDBM50120298 CHEMBL109434::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](CCc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1

InChI Key: InChIKey=ZPMVKNYOOOYGCO-VJVHPBAHSA-N

Data: 1 KI  2 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 3 hits for monomerid = 50120298   

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)	BDBM50120298 (CHEMBL109434 | 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](CCc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 Show InChI InChI=1S/C43H65BN6O11/c1-23(2)35(48-38(56)28(16-18-33(51)52)46-37(55)27(45)22-34(53)54)40(58)49-36(24(3)4)41(59)50-19-11-14-29(50)39(57)47-32(17-15-25-12-9-8-10-13-25)44-60-31-21-26-20-30(42(26,5)6)43(31,7)61-44/h8-10,12-13,23-24,26-32,35-36H,11,14-22,45H2,1-7H3,(H,46,55)(H,47,57)(H,48,56)(H,49,58)(H,51,52)(H,53,54)/t26-,27-,28-,29+,30-,31+,32-,35-,36-,43-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	8	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))	BDBM50120298 (CHEMBL109434 | 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](CCc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 Show InChI InChI=1S/C43H65BN6O11/c1-23(2)35(48-38(56)28(16-18-33(51)52)46-37(55)27(45)22-34(53)54)40(58)49-36(24(3)4)41(59)50-19-11-14-29(50)39(57)47-32(17-15-25-12-9-8-10-13-25)44-60-31-21-26-20-30(42(26,5)6)43(31,7)61-44/h8-10,12-13,23-24,26-32,35-36H,11,14-22,45H2,1-7H3,(H,46,55)(H,47,57)(H,48,56)(H,49,58)(H,51,52)(H,53,54)/t26-,27-,28-,29+,30-,31+,32-,35-,36-,43-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	75	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
Leukocyte elastase (Homo sapiens (Human))	BDBM50120298 (CHEMBL109434 | 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](CCc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 Show InChI InChI=1S/C43H65BN6O11/c1-23(2)35(48-38(56)28(16-18-33(51)52)46-37(55)27(45)22-34(53)54)40(58)49-36(24(3)4)41(59)50-19-11-14-29(50)39(57)47-32(17-15-25-12-9-8-10-13-25)44-60-31-21-26-20-30(42(26,5)6)43(31,7)61-44/h8-10,12-13,23-24,26-32,35-36H,11,14-22,45H2,1-7H3,(H,46,55)(H,47,57)(H,48,56)(H,49,58)(H,51,52)(H,53,54)/t26-,27-,28-,29+,30-,31+,32-,35-,36-,43-/m0/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	3.50E+3	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 leukocyte Elastase				Bioorg Med Chem Lett 12: 3199-202 (2002) BindingDB Entry DOI: 10.7270/Q2R49Q38
					More data for this Ligand-Target Pair