Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Genome polyprotein' and Ligand = 'BDBM50158811'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Genome polyprotein (Hepatitis C virus)	BDBM50158811 (CHEMBL428797 | Glu-Asp-Val-Val-Cys-Cys-L1-Lys-Gly-...) Show SMILES CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCCCCNC(=O)CCCCCNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(C)C)C(C)C)C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](C(C)C)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CS)C(O)=O Show InChI InChI=1S/C97H173N25O27S3/c1-19-55(17)78(94(146)109-59(31-29-39-104-97(100)101)82(134)106-43-69(127)115-72(49(5)6)90(142)122-79(56(18)20-2)95(147)120-77(54(15)16)92(144)119-74(51(9)10)89(141)114-65(47-152)96(148)149)121-93(145)76(53(13)14)116-84(136)60(40-48(3)4)111-86(138)62(44-123)108-68(126)42-105-81(133)58(30-25-26-36-98)107-67(125)33-24-22-27-37-102-66(124)32-23-21-28-38-103-83(135)63(45-150)112-87(139)64(46-151)113-88(140)73(50(7)8)118-91(143)75(52(11)12)117-85(137)61(41-71(130)131)110-80(132)57(99)34-35-70(128)129/h48-65,72-79,123,150-152H,19-47,98-99H2,1-18H3,(H,102,124)(H,103,135)(H,105,133)(H,106,134)(H,107,125)(H,108,126)(H,109,146)(H,110,132)(H,111,138)(H,112,139)(H,113,140)(H,114,141)(H,115,127)(H,116,136)(H,117,137)(H,118,143)(H,119,144)(H,120,147)(H,121,145)(H,122,142)(H,128,129)(H,130,131)(H,148,149)(H4,100,101,104)/t55-,56-,57-,58-,59+,60+,61-,62+,63-,64-,65+,72+,73-,74+,75-,76+,77+,78+,79+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
University of Wollongong Curated by ChEMBL					Assay Description Inhibitory concentration against hepatitis C virus NS4A binding region of NS3 protease				J Med Chem 48: 1-20 (2005) Article DOI: 10.1021/jm0400101 BindingDB Entry DOI: 10.7270/Q2XP75Q1
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