BDBM50486095 CHEMBL2203881

SMILES: [H][C@]12C[C@@]([H])(C1)OC(=O)N[C@@H](C1CCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1cc(OCC)nc3cc(OC)c(cc13)\C=C\C2

InChI Key: InChIKey=SAFCWFUVDASITC-YHYVXZLGSA-N

Data: 2 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 2 hits for monomerid = 50486095   

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
Genome polyprotein (Hepacivirus C)	BDBM50486095 (CHEMBL2203881) Show SMILES [H][C@]12C[C@@]([H])(C1)OC(=O)N[C@@H](C1CCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1cc(OCC)nc3cc(OC)c(cc13)\C=C\C2 |r,wU:23.26,29.33,20.22,3.3,wD:27.29,10.11,1.0,t:64,(5.81,-51.59,;7.54,-52.27,;8.65,-53.33,;7.58,-54.44,;5.87,-55.19,;6.47,-53.37,;7.61,-55.98,;10.85,-55.91,;10.97,-57.43,;13.58,-54.53,;14.94,-55.27,;14.97,-56.81,;13.76,-57.75,;14.27,-59.2,;15.81,-59.16,;16.25,-57.69,;16.26,-54.47,;17.61,-55.21,;16.22,-52.93,;14.96,-52.03,;15.42,-50.56,;15.95,-48.77,;16.97,-50.54,;17.46,-52.01,;18.8,-52.75,;20.13,-51.96,;18.83,-54.29,;20.18,-55.03,;21.53,-55.78,;20.22,-56.58,;21.48,-57.44,;21.45,-58.98,;21.51,-54.25,;21.47,-52.71,;22.85,-54.99,;24.16,-54.17,;25.7,-54.14,;24.96,-55.49,;24.12,-52.63,;24.85,-51.27,;23.31,-51.32,;14.15,-49.71,;14.09,-48.17,;15.39,-47.34,;15.33,-45.79,;16.63,-44.96,;18,-45.68,;19.3,-44.86,;13.96,-45.09,;12.67,-45.9,;11.31,-45.18,;10,-46,;8.65,-45.28,;8.59,-43.74,;10.06,-47.55,;11.42,-48.27,;12.73,-47.44,;8.76,-48.37,;8.81,-49.91,;7.51,-50.73,)| Show InChI InChI=1S/C41H51N5O10S/c1-4-26-21-41(26,39(49)45-57(51,52)29-13-14-29)44-37(47)32-18-28-22-46(32)38(48)36(24-10-6-7-11-24)43-40(50)56-27-15-23(16-27)9-8-12-25-17-30-31(19-33(25)53-3)42-35(54-5-2)20-34(30)55-28/h4,8,12,17,19-20,23-24,26-29,32,36H,1,5-7,9-11,13-16,18,21-22H2,2-3H3,(H,43,50)(H,44,47)(H,45,49)/b12-8+/t23-,26-,27-,28-,32+,36+,41-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486095 (CHEMBL2203881) Show SMILES [H][C@]12C[C@@]([H])(C1)OC(=O)N[C@@H](C1CCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1cc(OCC)nc3cc(OC)c(cc13)\C=C\C2 |r,wU:23.26,29.33,20.22,3.3,wD:27.29,10.11,1.0,t:64,(5.81,-51.59,;7.54,-52.27,;8.65,-53.33,;7.58,-54.44,;5.87,-55.19,;6.47,-53.37,;7.61,-55.98,;10.85,-55.91,;10.97,-57.43,;13.58,-54.53,;14.94,-55.27,;14.97,-56.81,;13.76,-57.75,;14.27,-59.2,;15.81,-59.16,;16.25,-57.69,;16.26,-54.47,;17.61,-55.21,;16.22,-52.93,;14.96,-52.03,;15.42,-50.56,;15.95,-48.77,;16.97,-50.54,;17.46,-52.01,;18.8,-52.75,;20.13,-51.96,;18.83,-54.29,;20.18,-55.03,;21.53,-55.78,;20.22,-56.58,;21.48,-57.44,;21.45,-58.98,;21.51,-54.25,;21.47,-52.71,;22.85,-54.99,;24.16,-54.17,;25.7,-54.14,;24.96,-55.49,;24.12,-52.63,;24.85,-51.27,;23.31,-51.32,;14.15,-49.71,;14.09,-48.17,;15.39,-47.34,;15.33,-45.79,;16.63,-44.96,;18,-45.68,;19.3,-44.86,;13.96,-45.09,;12.67,-45.9,;11.31,-45.18,;10,-46,;8.65,-45.28,;8.59,-43.74,;10.06,-47.55,;11.42,-48.27,;12.73,-47.44,;8.76,-48.37,;8.81,-49.91,;7.51,-50.73,)| Show InChI InChI=1S/C41H51N5O10S/c1-4-26-21-41(26,39(49)45-57(51,52)29-13-14-29)44-37(47)32-18-28-22-46(32)38(48)36(24-10-6-7-11-24)43-40(50)56-27-15-23(16-27)9-8-12-25-17-30-31(19-33(25)53-3)42-35(54-5-2)20-34(30)55-28/h4,8,12,17,19-20,23-24,26-29,32,36H,1,5-7,9-11,13-16,18,21-22H2,2-3H3,(H,43,50)(H,44,47)(H,45,49)/b12-8+/t23-,26-,27-,28-,32+,36+,41-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair