Compile Data Set for Download or QSAR
Found 11 Enz. Inhib. hit(s) with all data for entry = 50004057
TargetReverse transcriptase(Human immunodeficiency virus 1)
McGill University

Curated by ChEMBL
LigandPNGBDBM50370476(Combivir | ZIDOVUDINE TRIPHOSPHATE)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H16N5O13P3/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(26-8)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h3,6-8H,2,4H2,1H3,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1
Affinity DataKi:  41nMAssay Description:Inhibition of HIV1 reverse transcriptase by steady state nucleotide incorporation assayMore data for this Ligand-Target Pair
TargetReverse transcriptase protein(Human immunodeficiency virus 1)
McGill University

Curated by ChEMBL
LigandPNGBDBM50370476(Combivir | ZIDOVUDINE TRIPHOSPHATE)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H16N5O13P3/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(26-8)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h3,6-8H,2,4H2,1H3,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1
Affinity DataKi:  47nMAssay Description:Inhibition of HIV1 reverse transcriptase M41L/D67N/L210W/T215Y mutant by steady state nucleotide incorporation assayMore data for this Ligand-Target Pair
TargetReverse transcriptase protein(Human immunodeficiency virus 1)
McGill University

Curated by ChEMBL
LigandPNGBDBM50164644(2',3'-Dideoxyadenosine Triphosphate (Ddatp) | 2',3...)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1
Show InChI InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1
Affinity DataKi:  50nMAssay Description:Inhibition of HIV1 reverse transcriptase M41L/D67N/L210W/T215Y mutant by steady state nucleotide incorporation assayMore data for this Ligand-Target Pair
TargetReverse transcriptase(Human immunodeficiency virus 1)
McGill University

Curated by ChEMBL
LigandPNGBDBM50164644(2',3'-Dideoxyadenosine Triphosphate (Ddatp) | 2',3...)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1
Show InChI InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1
Affinity DataKi:  90nMAssay Description:Inhibition of HIV1 reverse transcriptase by steady state nucleotide incorporation assayMore data for this Ligand-Target Pair
TargetReverse transcriptase protein(Human immunodeficiency virus 1)
McGill University

Curated by ChEMBL
LigandPNGBDBM50478973(CHEMBL1162283)
Show SMILES C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OP(O)(O)=O
Show InChI InChI=1S/C9H15N5O7P2/c1-6(20-5-22(15,16)21-23(17,18)19)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H,15,16)(H2,10,11,12)(H2,17,18,19)/t6-/m1/s1
Affinity DataKi:  110nMAssay Description:Inhibition of HIV1 reverse transcriptase M41L/D67N/L210W/T215Y mutant by steady state nucleotide incorporation assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetReverse transcriptase protein(Human immunodeficiency virus 1)
McGill University

Curated by ChEMBL
LigandPNGBDBM50478974(CHEMBL1162284)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1C[C@H](N=[N+]=[N-])[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1
Show InChI InChI=1S/C10H16N8O14P4/c11-9-8-10(14-3-13-9)18(4-15-8)7-1-5(16-17-12)6(29-7)2-28-34(22,23)31-36(26,27)32-35(24,25)30-33(19,20)21/h3-7H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,11,13,14)(H2,19,20,21)/t5-,6+,7+/m0/s1
Affinity DataKi:  150nMAssay Description:Inhibition of HIV1 reverse transcriptase M41L/D67N/L210W/T215Y mutant by steady state nucleotide incorporation assayMore data for this Ligand-Target Pair
Ligand InfoKEGGPC cidPC sid
TargetReverse transcriptase(Human immunodeficiency virus 1)
McGill University

Curated by ChEMBL
LigandPNGBDBM50478973(CHEMBL1162283)
Show SMILES C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OP(O)(O)=O
Show InChI InChI=1S/C9H15N5O7P2/c1-6(20-5-22(15,16)21-23(17,18)19)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H,15,16)(H2,10,11,12)(H2,17,18,19)/t6-/m1/s1
Affinity DataKi:  210nMAssay Description:Inhibition of HIV1 reverse transcriptase by steady state nucleotide incorporation assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetReverse transcriptase(Human immunodeficiency virus 1)
McGill University

Curated by ChEMBL
LigandPNGBDBM50478974(CHEMBL1162284)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1C[C@H](N=[N+]=[N-])[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1
Show InChI InChI=1S/C10H16N8O14P4/c11-9-8-10(14-3-13-9)18(4-15-8)7-1-5(16-17-12)6(29-7)2-28-34(22,23)31-36(26,27)32-35(24,25)30-33(19,20)21/h3-7H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,11,13,14)(H2,19,20,21)/t5-,6+,7+/m0/s1
Affinity DataKi:  230nMAssay Description:Inhibition of HIV1 reverse transcriptase by steady state nucleotide incorporation assayMore data for this Ligand-Target Pair
Ligand InfoKEGGPC cidPC sid
TargetReverse transcriptase(Human immunodeficiency virus 1)
McGill University

Curated by ChEMBL
LigandPNGBDBM50450813(Atripla | CHEBI:63625 | GS-1275 | PMP-A | Tenofovi...)
Show SMILES C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(O)=O
Show InChI InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1
Affinity DataKd:  3.20E+3nMAssay Description:Binding affinity to ternary complex of HIV1 reverse transcriptase with primer/template in presence of dCTP substrateMore data for this Ligand-Target Pair
TargetReverse transcriptase(Human immunodeficiency virus 1)
McGill University

Curated by ChEMBL
LigandPNGBDBM50478976(CHEMBL1162296 | ddAMP)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1CC[C@@H](COP(O)(O)=O)O1
Show InChI InChI=1S/C10H14N5O5P/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(20-7)3-19-21(16,17)18/h4-7H,1-3H2,(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1
Affinity DataKd:  100nMAssay Description:Binding affinity to ternary complex of HIV1 reverse transcriptase with primer/template in presence of dCTP substrateMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetReverse transcriptase(Human immunodeficiency virus 1)
McGill University

Curated by ChEMBL
LigandPNGBDBM50478975(AZIDOTHYMIDINE MONOPHOSPHATE | Zidovudine Monophos...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1
Affinity DataKd:  2.49E+4nMAssay Description:Binding affinity to ternary complex of HIV1 reverse transcriptase with primer/template in presence of dCTP substrateMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB