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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50037347   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50152191
PNG
(Phosphoric acid 5-(4-amino-2-oxo-2H-pyrimidin-1-yl...)
Show SMILES Nc1ccn(C2CC(O)C(COP([O-])(=O)OC3CC(OC3COP([O-])([O-])=O)n3cnc4c(N)ncnc34)O2)c(=O)n1
Show InChI InChI=1S/C19H26N8O12P2/c20-13-1-2-26(19(29)25-13)14-3-9(28)11(37-14)5-36-41(33,34)39-10-4-15(38-12(10)6-35-40(30,31)32)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28H,3-6H2,(H,33,34)(H2,20,25,29)(H2,21,22,23)(H2,30,31,32)/p-3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.90E+4n/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL


Assay Description
Inhibitory activity against 3'-processing step in wild-type HIV-1 integrase was determined using 21-mer oligonucleotide substrate


Bioorg Med Chem Lett 14: 4815-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.050
BindingDB Entry DOI: 10.7270/Q2QV3N8B
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50152191
PNG
(Phosphoric acid 5-(4-amino-2-oxo-2H-pyrimidin-1-yl...)
Show SMILES Nc1ccn(C2CC(O)C(COP([O-])(=O)OC3CC(OC3COP([O-])([O-])=O)n3cnc4c(N)ncnc34)O2)c(=O)n1
Show InChI InChI=1S/C19H26N8O12P2/c20-13-1-2-26(19(29)25-13)14-3-9(28)11(37-14)5-36-41(33,34)39-10-4-15(38-12(10)6-35-40(30,31)32)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28H,3-6H2,(H,33,34)(H2,20,25,29)(H2,21,22,23)(H2,30,31,32)/p-3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.50E+4n/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL


Assay Description
Inhibitory activity against strand transfer in wild-type HIV-1 integrase was determined using 21-mer oligonucleotide substrate


Bioorg Med Chem Lett 14: 4815-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.050
BindingDB Entry DOI: 10.7270/Q2QV3N8B
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50152192
PNG
(Phosphoric acid 4-(6-amino-purin-9-yl)-3-hydroxy-t...)
Show SMILES Nc1ncnc2n(cnc12)C1CC(OP([O-])(=O)OCC2OCC(C2O)n2cnc3c(N)ncnc23)C(COP([O-])([O-])=O)O1
Show InChI InChI=1S/C20H26N10O11P2/c21-17-14-19(25-5-23-17)29(7-27-14)9-2-37-12(16(9)31)4-39-43(35,36)41-10-1-13(40-11(10)3-38-42(32,33)34)30-8-28-15-18(22)24-6-26-20(15)30/h5-13,16,31H,1-4H2,(H,35,36)(H2,21,23,25)(H2,22,24,26)(H2,32,33,34)/p-3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.10E+4n/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL


Assay Description
Inhibitory activity against strand transfer in wild-type HIV-1 integrase was determined using 21-mer oligonucleotide substrate


Bioorg Med Chem Lett 14: 4815-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.050
BindingDB Entry DOI: 10.7270/Q2QV3N8B
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50152189
PNG
(Phosphoric acid 5-(6-amino-purin-9-yl)-2-phosphono...)
Show SMILES Nc1ccn(C2COC(COP([O-])(=O)OC3CC(OC3COP([O-])([O-])=O)n3cnc4c(N)ncnc34)C2O)c(=O)n1
Show InChI InChI=1S/C19H26N8O12P2/c20-13-1-2-26(19(29)25-13)9-4-35-12(16(9)28)6-37-41(33,34)39-10-3-14(38-11(10)5-36-40(30,31)32)27-8-24-15-17(21)22-7-23-18(15)27/h1-2,7-12,14,16,28H,3-6H2,(H,33,34)(H2,20,25,29)(H2,21,22,23)(H2,30,31,32)/p-3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.50E+4n/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL


Assay Description
Inhibitory activity against strand transfer in wild-type HIV-1 integrase was determined using 21-mer oligonucleotide substrate


Bioorg Med Chem Lett 14: 4815-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.050
BindingDB Entry DOI: 10.7270/Q2QV3N8B
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50152190
PNG
(Phosphoric acid 5-(6-amino-purin-9-yl)-2-phosphono...)
Show SMILES Nc1ncnc2n(cnc12)C1COC(COP([O-])(=O)OC2CC(OC2COP([O-])([O-])=O)n2cnc3c(N)ncnc23)C1
Show InChI InChI=1S/C20H26N10O10P2/c21-17-15-19(25-6-23-17)29(8-27-15)10-1-11(36-3-10)4-38-42(34,35)40-12-2-14(39-13(12)5-37-41(31,32)33)30-9-28-16-18(22)24-7-26-20(16)30/h6-14H,1-5H2,(H,34,35)(H2,21,23,25)(H2,22,24,26)(H2,31,32,33)/p-3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.14E+5n/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL


Assay Description
Inhibitory activity against strand transfer in wild-type HIV-1 integrase was determined using 21-mer oligonucleotide substrate


Bioorg Med Chem Lett 14: 4815-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.050
BindingDB Entry DOI: 10.7270/Q2QV3N8B
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50152192
PNG
(Phosphoric acid 4-(6-amino-purin-9-yl)-3-hydroxy-t...)
Show SMILES Nc1ncnc2n(cnc12)C1CC(OP([O-])(=O)OCC2OCC(C2O)n2cnc3c(N)ncnc23)C(COP([O-])([O-])=O)O1
Show InChI InChI=1S/C20H26N10O11P2/c21-17-14-19(25-5-23-17)29(7-27-14)9-2-37-12(16(9)31)4-39-43(35,36)41-10-1-13(40-11(10)3-38-42(32,33)34)30-8-28-15-18(22)24-6-26-20(15)30/h5-13,16,31H,1-4H2,(H,35,36)(H2,21,23,25)(H2,22,24,26)(H2,32,33,34)/p-3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL


Assay Description
Inhibitory activity against 3'-processing step in wild-type HIV-1 integrase was determined using 21-mer oligonucleotide substrate


Bioorg Med Chem Lett 14: 4815-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.050
BindingDB Entry DOI: 10.7270/Q2QV3N8B
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50152189
PNG
(Phosphoric acid 5-(6-amino-purin-9-yl)-2-phosphono...)
Show SMILES Nc1ccn(C2COC(COP([O-])(=O)OC3CC(OC3COP([O-])([O-])=O)n3cnc4c(N)ncnc34)C2O)c(=O)n1
Show InChI InChI=1S/C19H26N8O12P2/c20-13-1-2-26(19(29)25-13)9-4-35-12(16(9)28)6-37-41(33,34)39-10-3-14(38-11(10)5-36-40(30,31)32)27-8-24-15-17(21)22-7-23-18(15)27/h1-2,7-12,14,16,28H,3-6H2,(H,33,34)(H2,20,25,29)(H2,21,22,23)(H2,30,31,32)/p-3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL


Assay Description
Inhibitory activity against 3'-processing step in wild-type HIV-1 integrase was determined using 21-mer oligonucleotide substrate


Bioorg Med Chem Lett 14: 4815-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.050
BindingDB Entry DOI: 10.7270/Q2QV3N8B
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50152190
PNG
(Phosphoric acid 5-(6-amino-purin-9-yl)-2-phosphono...)
Show SMILES Nc1ncnc2n(cnc12)C1COC(COP([O-])(=O)OC2CC(OC2COP([O-])([O-])=O)n2cnc3c(N)ncnc23)C1
Show InChI InChI=1S/C20H26N10O10P2/c21-17-15-19(25-6-23-17)29(8-27-15)10-1-11(36-3-10)4-38-42(34,35)40-12-2-14(39-13(12)5-37-41(31,32)33)30-9-28-16-18(22)24-7-26-20(16)30/h6-14H,1-5H2,(H,34,35)(H2,21,23,25)(H2,22,24,26)(H2,31,32,33)/p-3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL


Assay Description
Inhibitory activity against 3'-processing step in wild-type HIV-1 integrase was determined using 21-mer oligonucleotide substrate


Bioorg Med Chem Lett 14: 4815-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.050
BindingDB Entry DOI: 10.7270/Q2QV3N8B
More data for this
Ligand-Target Pair