BDBM50111067 Asp-Thr-Glu-Asp-Val-Val-Pro-(AzaNva)-Ser-Met-Ser-Tyr-Thr-Trp-Thr-Gly-Lys-OH::CHEMBL414772

SMILES: CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O

InChI Key: InChIKey=HLMMOZRVJBOROE-GRZMLTLNSA-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 = 50111067   

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)	BDBM50111067 (Asp-Thr-Glu-Asp-Val-Val-Pro-(AzaNva)-Ser-Met-Ser-T...) Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O Show InChI InChI=1S/C83H126N20O30S/c1-10-28-103(101-76(125)58-19-15-29-102(58)81(130)64(40(4)5)97-78(127)63(39(2)3)96-73(122)55(34-62(115)116)92-69(118)50(24-25-60(111)112)90-79(128)66(42(7)107)98-68(117)48(85)33-61(113)114)83(133)95-57(38-105)75(124)89-51(26-30-134-9)70(119)94-56(37-104)74(123)91-53(31-44-20-22-46(109)23-21-44)71(120)100-67(43(8)108)80(129)93-54(32-45-35-86-49-17-12-11-16-47(45)49)72(121)99-65(41(6)106)77(126)87-36-59(110)88-52(82(131)132)18-13-14-27-84/h11-12,16-17,20-23,35,39-43,48,50-58,63-67,86,104-109H,10,13-15,18-19,24-34,36-38,84-85H2,1-9H3,(H,87,126)(H,88,110)(H,89,124)(H,90,128)(H,91,123)(H,92,118)(H,93,129)(H,94,119)(H,95,133)(H,96,122)(H,97,127)(H,98,117)(H,99,121)(H,100,120)(H,101,125)(H,111,112)(H,113,114)(H,115,116)(H,131,132)/t41-,42-,43-,48+,50+,51+,52+,53+,54+,55+,56+,57+,58-,63+,64+,65+,66+,67+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.00E+4	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 against Hepatitis C virus NS3 protease				Bioorg Med Chem Lett 12: 1005-8 (2002) BindingDB Entry DOI: 10.7270/Q2NS0T62
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