Compile Data Set for Download or QSAR
Found 13 Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM429505'
TargetReplicase polyprotein 1ab(2019-nCoV)
Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL
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 DataIC50: 1.19E+3nMAssay Description:Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected nsp12More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL
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 DataIC50: 1.56E+3nMAssay Description:Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected with Cov-Gluc by Gaussia luciferase reporter gene methodMore data for this Ligand-Target Pair
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL
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 DataIC50: 3.11E+3nMAssay Description:Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected nsp12 along with nsp14 and nsp10More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL
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 DataIC50: 8.24E+3nMAssay Description:Ten-point DRCs were generated for each drug. Vero cells were seeded at 1.2  104 cells per well in DMEM, supplemented with 2% FBS and 1 ...More data for this Ligand-Target Pair
TargetReplicase polyprotein 1ab(2019-nCoV)
Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL
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 DataIC50: 1.14E+4nMAssay Description:Ten-point DRCs were generated for each drug. Vero cells were seeded at 1.2  104 cells per well in DMEM, supplemented with 2% FBS and 1 ...More data for this Ligand-Target Pair
TargetReplicase polyprotein 1ab(2019-nCoV)
Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL
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:  7.86E+3nMAssay Description:SARS-CoV-2 was provided by Korea Centers for Disease Control and Prevention (KCDC) . Vero cells were acquired from the ATCC and maintained in the Dul...More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL
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:  74nMAssay Description:The ability of compounds to protect cells against infection by SARS-CoV-2 is measured by a cell viability assay similar to that described in Weislow,...More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL
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:  770nMAssay Description:These assays are from various references.More data for this Ligand-Target Pair
TargetReplicase polyprotein 1ab(2019-nCoV)
Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL
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:  590nMAssay Description:These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...More data for this Ligand-Target Pair
TargetReplicase polyprotein 1ab(2019-nCoV)
Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL
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:  770nMAssay Description:Vero-E6 cells were seeded at 4 x 10E5 cells/well in 12-well plates and infected for 1 hour with the SARS-CoV-2 isolate USA-WA1/2020 at an MOI of 0.01...More data for this Ligand-Target Pair
In DepthDetails Article
TargetReplicase polyprotein 1ab(2019-nCoV)
Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL
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
In DepthDetails Article
TargetReplicase polyprotein 1ab(2019-nCoV)
Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL
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:  770nMAssay Description:This is a review article.More data for this Ligand-Target Pair
TargetReplicase polyprotein 1ab(2019-nCoV)
Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL
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:  590nMAssay Description:These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...More data for this Ligand-Target Pair