BDBM50024579 CHEMBL3084341

SMILES: [H][C@@]12C[C@H](N(C1)C(=O)[C@@]([H])(NC(=O)Cc1cccc(OCCCO2)c1)[C@]1([H])CC[C@@H](CC1)C(O)=O)C(=O)NC(CCC)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1

InChI Key: InChIKey=DTDQPUBMECMTEJ-LCOROPBUSA-N

Data: 1 KI

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 1 hit for monomerid = 50024579   

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)	BDBM50024579 (CHEMBL3084341) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@]([H])(NC(=O)Cc1cccc(OCCCO2)c1)[C@]1([H])CC[C@@H](CC1)C(O)=O)C(=O)NC(CCC)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |wU:3.38,51.54,1.0,8.9,25.28,wD:29.35,(17.8,-12.47,;16.63,-13.92,;18.13,-14.24,;18.29,-15.78,;16.89,-16.4,;15.85,-15.25,;16.56,-17.91,;17.7,-18.94,;15.1,-18.37,;16.43,-19.14,;13.96,-17.34,;12.06,-17.92,;12.07,-19.46,;10.72,-17.16,;10.7,-15.62,;9.35,-14.86,;9.34,-13.32,;10.67,-12.54,;12,-13.31,;13.33,-12.53,;13.32,-10.99,;14.65,-10.21,;15.99,-10.97,;16,-12.51,;12.02,-14.84,;14.77,-19.88,;13.68,-18.79,;15.92,-20.91,;15.59,-22.42,;14.12,-22.89,;12.99,-21.85,;13.31,-20.35,;13.79,-24.4,;12.32,-24.87,;14.94,-25.44,;19.63,-16.55,;19.63,-18.09,;20.96,-15.78,;22.29,-16.55,;22.29,-18.09,;20.96,-18.86,;20.96,-20.4,;23.62,-15.78,;23.62,-14.24,;24.95,-16.55,;24.95,-18.09,;26.29,-15.78,;27.63,-16.55,;28.96,-15.78,;28.96,-14.24,;30.29,-16.55,;31.62,-15.78,;32.96,-16.55,;32.96,-18.09,;34.29,-15.78,;35.63,-16.55,;34.29,-14.24,;31.62,-14.24,;32.96,-13.47,;32.96,-11.93,;31.63,-11.17,;30.29,-11.94,;30.3,-13.48,)| Show InChI InChI=1S/C43H56N6O11/c1-4-10-32(38(52)40(54)44-24-35(51)47-36(41(55)48(2)3)27-12-6-5-7-13-27)45-39(53)33-23-31-25-49(33)42(56)37(28-15-17-29(18-16-28)43(57)58)46-34(50)22-26-11-8-14-30(21-26)59-19-9-20-60-31/h5-8,11-14,21,28-29,31-33,36-37H,4,9-10,15-20,22-25H2,1-3H3,(H,44,54)(H,45,53)(H,46,50)(H,47,51)(H,57,58)/t28-,29+,31-,32?,33+,36+,37+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Binding affinity to HCV NS3 protease				Bioorg Med Chem Lett 16: 3960-5 (2006) Article DOI: 10.1016/j.bmcl.2006.05.022 BindingDB Entry DOI: 10.7270/Q28K78QB
					More data for this Ligand-Target Pair