Compile Data Set for Download or QSAR
Found 4 Enz. Inhib. hit(s) with all data for assayid = 2 entry = 9193
TargetReplicase polyprotein 1ab(2019-nCoV)
Yale University

LigandPNGBDBM429505(Remdesivir | med.21724, Compound 178)
Show SMILES CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)c1ccc2c(N)ncnn12)Oc1ccccc1
Show InChI InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1
Affinity DataEC50:  1.10E+3nMAssay Description:The antiviral activity of compounds was examined by evaluating the cytopathic effect in Vero-E6 cells grown at 37C in a 5% CO2 atmosphere for 72 h u...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Yale University

LigandPNGBDBM448375(Perampanel, 27)
Show SMILES FC(F)(F)CCOc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N
Show InChI InChI=1S/C26H17ClF3N3O3/c27-18-10-17(11-20(12-18)36-9-7-26(28,29)30)22-13-23(21-6-2-1-4-16(21)14-31)25(35)33(24(22)34)19-5-3-8-32-15-19/h1-6,8,10-13,15,22H,7,9H2
Affinity DataEC50:  1.10E+3nMAssay Description:The antiviral activity of compounds was examined by evaluating the cytopathic effect in Vero-E6 cells grown at 37C in a 5% CO2 atmosphere for 72 h u...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails Article
TargetReplicase polyprotein 1ab(2019-nCoV)
Yale University

LigandPNGBDBM448374(Perampanel, 26)
Show SMILES Clc1cc(OCC2CC2)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N
Show InChI InChI=1S/C27H20ClN3O3/c28-20-10-19(11-22(12-20)34-16-17-7-8-17)24-13-25(23-6-2-1-4-18(23)14-29)27(33)31(26(24)32)21-5-3-9-30-15-21/h1-6,9-13,15,17,24H,7-8,16H2
Affinity DataEC50:  2.00E+3nMAssay Description:The antiviral activity of compounds was examined by evaluating the cytopathic effect in Vero-E6 cells grown at 37C in a 5% CO2 atmosphere for 72 h u...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails Article
TargetReplicase polyprotein 1ab(2019-nCoV)
Yale University

LigandPNGBDBM448349(Perampanel, 5)
Show SMILES CCCOc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N
Show InChI InChI=1S/C26H20ClN3O3/c1-2-10-33-21-12-18(11-19(27)13-21)23-14-24(22-8-4-3-6-17(22)15-28)26(32)30(25(23)31)20-7-5-9-29-16-20/h3-9,11-14,16,23H,2,10H2,1H3
Affinity DataEC50:  2.50E+3nMAssay Description:The antiviral activity of compounds was examined by evaluating the cytopathic effect in Vero-E6 cells grown at 37C in a 5% CO2 atmosphere for 72 h u...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails Article