Compile Data Set for Download or QSAR
Found 9 Enz. Inhib. hit(s) with all data for entry = 50004201
TargetReverse transcriptase(Human immunodeficiency virus 1)
AFMB-CNRS-ESIL

Curated by ChEMBL
LigandPNGBDBM50479983(Adefovir Diphosphate)
Show SMILES Nc1ncnc2n(CCOCP(O)(=O)OP(O)(=O)OP(O)(O)=O)cnc12
Show InChI InChI=1S/C8H14N5O10P3/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-21-5-24(14,15)22-26(19,20)23-25(16,17)18/h3-4H,1-2,5H2,(H,14,15)(H,19,20)(H2,9,10,11)(H2,16,17,18)
Affinity DataIC50: 8.30E+3nMAssay Description:Inhibition of HIV1 wild type reverse transcriptase p66/p51 expressed in Escherichia coli using calf thymus DNA substrateMore data for this Ligand-Target Pair
TargetReverse transcriptase(Human immunodeficiency virus 1)
AFMB-CNRS-ESIL

Curated by ChEMBL
LigandPNGBDBM50479984(CHEMBL2448398)
Show SMILES BP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc12)OP(O)(=O)OP(O)(O)=O
Show InChI InChI=1S/C9H17BN5O9P3/c1-6(2-15-4-14-7-8(11)12-3-13-9(7)15)22-5-25(10,16)23-27(20,21)24-26(17,18)19/h3-4,6H,2,5,10H2,1H3,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t6-,25?/m1/s1
Affinity DataIC50: 1.45E+4nMAssay Description:Inhibition of HIV1 wild type reverse transcriptase p66/p51 expressed in Escherichia coli using calf thymus DNA substrateMore data for this Ligand-Target Pair
Ligand InfoKEGGPC cidPC sid
TargetReverse transcriptase(Human immunodeficiency virus 1)
AFMB-CNRS-ESIL

Curated by ChEMBL
LigandPNGBDBM50479985(CHEMBL2448397)
Show SMILES BP(=O)(COCCn1cnc2c(N)ncnc12)OP(O)(=O)OP(O)(O)=O
Show InChI InChI=1S/C8H15BN5O9P3/c9-24(15,22-26(19,20)23-25(16,17)18)5-21-2-1-14-4-13-6-7(10)11-3-12-8(6)14/h3-4H,1-2,5,9H2,(H,19,20)(H2,10,11,12)(H2,16,17,18)
Affinity DataIC50: 1.70E+4nMAssay Description:Inhibition of HIV1 wild type reverse transcriptase p66/p51 expressed in Escherichia coli using calf thymus DNA substrateMore data for this Ligand-Target Pair
Ligand InfoKEGGPC cidPC sid
TargetReverse transcriptase(Human immunodeficiency virus 1)
AFMB-CNRS-ESIL

Curated by ChEMBL
LigandPNGBDBM50478158(Tenofovir diphospahte | tenofovir diphosphate)
Show SMILES C[C@@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OP(O)(=O)OP(O)(O)=O
Show InChI InChI=1S/C9H16N5O10P3/c1-6(2-14-4-13-7-8(10)11-3-12-9(7)14)22-5-25(15,16)23-27(20,21)24-26(17,18)19/h3-4,6H,2,5H2,1H3,(H,15,16)(H,20,21)(H2,10,11,12)(H2,17,18,19)/t6-/m0/s1
Affinity DataIC50: 2.20E+4nMAssay Description:Inhibition of HIV1 wild type reverse transcriptase p66/p51 expressed in Escherichia coli using calf thymus DNA substrateMore data for this Ligand-Target Pair
Ligand InfoKEGGPC cidPC sid
TargetReverse transcriptase(Human immunodeficiency virus 1)
AFMB-CNRS-ESIL

Curated by ChEMBL
LigandPNGBDBM50479985(CHEMBL2448397)
Show SMILES BP(=O)(COCCn1cnc2c(N)ncnc12)OP(O)(=O)OP(O)(O)=O
Show InChI InChI=1S/C8H15BN5O9P3/c9-24(15,22-26(19,20)23-25(16,17)18)5-21-2-1-14-4-13-6-7(10)11-3-12-8(6)14/h3-4H,1-2,5,9H2,(H,19,20)(H2,10,11,12)(H2,16,17,18)
Affinity DataKd:  6.50E+3nMAssay Description:Binding affinity to HIV1 wild type reverse transcriptase p66/p51 expressed in Escherichia coli assessed as incorporation of drug to DNA by gel electr...More data for this Ligand-Target Pair
Ligand InfoKEGGPC cidPC sid
TargetReverse transcriptase(Human immunodeficiency virus 1)
AFMB-CNRS-ESIL

Curated by ChEMBL
LigandPNGBDBM50478158(Tenofovir diphospahte | tenofovir diphosphate)
Show SMILES C[C@@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OP(O)(=O)OP(O)(O)=O
Show InChI InChI=1S/C9H16N5O10P3/c1-6(2-14-4-13-7-8(10)11-3-12-9(7)14)22-5-25(15,16)23-27(20,21)24-26(17,18)19/h3-4,6H,2,5H2,1H3,(H,15,16)(H,20,21)(H2,10,11,12)(H2,17,18,19)/t6-/m0/s1
Affinity DataKd:  2.30E+4nMAssay Description:Binding affinity to HIV1 wild type reverse transcriptase p66/p51 expressed in Escherichia coli assessed as incorporation of drug to DNA by gel electr...More data for this Ligand-Target Pair
Ligand InfoKEGGPC cidPC sid
TargetReverse transcriptase(Human immunodeficiency virus 1)
AFMB-CNRS-ESIL

Curated by ChEMBL
LigandPNGBDBM50118233(2'-deoxyadenosine 5'-(tetrahydrogen triphosphate) ...)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1
Show InChI InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
Affinity DataKd:  7.50E+3nMAssay Description:Binding affinity to HIV1 wild type reverse transcriptase p66/p51 expressed in Escherichia coli assessed as incorporation of drug to DNA by gel electr...More data for this Ligand-Target Pair
TargetReverse transcriptase(Human immunodeficiency virus 1)
AFMB-CNRS-ESIL

Curated by ChEMBL
LigandPNGBDBM50479984(CHEMBL2448398)
Show SMILES BP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc12)OP(O)(=O)OP(O)(O)=O
Show InChI InChI=1S/C9H17BN5O9P3/c1-6(2-15-4-14-7-8(11)12-3-13-9(7)15)22-5-25(10,16)23-27(20,21)24-26(17,18)19/h3-4,6H,2,5,10H2,1H3,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t6-,25?/m1/s1
Affinity DataKd:  3.30E+4nMAssay Description:Binding affinity to HIV1 wild type reverse transcriptase p66/p51 expressed in Escherichia coli assessed as incorporation of drug to DNA by gel electr...More data for this Ligand-Target Pair
Ligand InfoKEGGPC cidPC sid
TargetReverse transcriptase(Human immunodeficiency virus 1)
AFMB-CNRS-ESIL

Curated by ChEMBL
LigandPNGBDBM50479983(Adefovir Diphosphate)
Show SMILES Nc1ncnc2n(CCOCP(O)(=O)OP(O)(=O)OP(O)(O)=O)cnc12
Show InChI InChI=1S/C8H14N5O10P3/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-21-5-24(14,15)22-26(19,20)23-25(16,17)18/h3-4H,1-2,5H2,(H,14,15)(H,19,20)(H2,9,10,11)(H2,16,17,18)
Affinity DataKd:  7.90E+3nMAssay Description:Binding affinity to HIV1 wild type reverse transcriptase p66/p51 expressed in Escherichia coli assessed as incorporation of drug to DNA by gel electr...More data for this Ligand-Target Pair