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PubMed code 10354398

Compile data set for download or QSAR
Found 12 hits of Enzyme Inhibition Constant Data   
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
Integrase


(Human immunodeficiency virus 1)
BDBM50077360
PNG
(3,10-Dihydroxy-13-(3-hydroxy-4-methoxy-phenyl)-2,1...)
Show SMILES COc1ccc(cc1O)-c1c2c(n3ccc4cc(O)c(OC)cc4c13)c(=O)oc1cc(O)c(OC)cc21
Show InChI InChI=1S/C28H21NO8/c1-34-20-5-4-14(9-17(20)30)24-25-16-11-23(36-3)19(32)12-21(16)37-28(33)27(25)29-7-6-13-8-18(31)22(35-2)10-15(13)26(24)29/h4-12,30-32H,1-3H3
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Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of HIV-1 replication


J Med Chem 42: 1901-7 (1999)


Article DOI: 10.1021/jm9806650
BindingDB Entry DOI: 10.7270/Q2PG1QWC
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50077357
PNG
(14-(3-hydroxy-4-methoxyphenyl)-2,11,12-trimethoxy-...)
Show SMILES COc1ccc(cc1O)-c1c2c(n3ccc4cc(OC)c(OC)cc4c13)c(=O)oc1cc(OS([O-])(=O)=O)c(OC)cc21
Show InChI InChI=1S/C29H23NO11S/c1-36-19-6-5-15(9-18(19)31)25-26-17-12-23(39-4)24(41-42(33,34)35)13-20(17)40-29(32)28(26)30-8-7-14-10-21(37-2)22(38-3)11-16(14)27(25)30/h5-13,31H,1-4H3,(H,33,34,35)/p-1
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Article
PubMed
n/an/a 8.00E+3n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of HIV-1 replication


J Med Chem 42: 1901-7 (1999)


Article DOI: 10.1021/jm9806650
BindingDB Entry DOI: 10.7270/Q2PG1QWC
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50077362
PNG
(14-(3-hydroxy-4-methoxyphenyl)-2,11,12-trimethoxy-...)
Show SMILES COc1ccc(cc1O)-c1c2-c3cc(OC)c(OC)cc3CCn2c2c1c1cc(OC)c(OS([O-])(=O)=O)cc1oc2=O
Show InChI InChI=1S/C29H25NO11S/c1-36-19-6-5-15(9-18(19)31)25-26-17-12-23(39-4)24(41-42(33,34)35)13-20(17)40-29(32)28(26)30-8-7-14-10-21(37-2)22(38-3)11-16(14)27(25)30/h5-6,9-13,31H,7-8H2,1-4H3,(H,33,34,35)/p-1
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PubMed
n/an/a 1.20E+4n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of HIV-1 replication


J Med Chem 42: 1901-7 (1999)


Article DOI: 10.1021/jm9806650
BindingDB Entry DOI: 10.7270/Q2PG1QWC
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50077357
PNG
(14-(3-hydroxy-4-methoxyphenyl)-2,11,12-trimethoxy-...)
Show SMILES COc1ccc(cc1O)-c1c2c(n3ccc4cc(OC)c(OC)cc4c13)c(=O)oc1cc(OS([O-])(=O)=O)c(OC)cc21
Show InChI InChI=1S/C29H23NO11S/c1-36-19-6-5-15(9-18(19)31)25-26-17-12-23(39-4)24(41-42(33,34)35)13-20(17)40-29(32)28(26)30-8-7-14-10-21(37-2)22(38-3)11-16(14)27(25)30/h5-13,31H,1-4H3,(H,33,34,35)/p-1
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Article
PubMed
n/an/a 1.60E+4n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibitory activity agaginst integrase as yield of terminal cleavage products


J Med Chem 42: 1901-7 (1999)


Article DOI: 10.1021/jm9806650
BindingDB Entry DOI: 10.7270/Q2PG1QWC
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50077358
PNG
(3-Hydroxy-13-(3-hydroxy-4-methoxy-phenyl)-2,9,10,1...)
Show SMILES COc1ccc(cc1O)-c1c2-c3cc(OC)c(OC)c(OC)c3CCn2c2c1c1cc(OC)c(O)cc1oc2=O
Show InChI InChI=1S/C30H27NO9/c1-35-20-7-6-14(10-18(20)32)24-25-17-12-22(36-2)19(33)13-21(17)40-30(34)27(25)31-9-8-15-16(26(24)31)11-23(37-3)29(39-5)28(15)38-4/h6-7,10-13,32-33H,8-9H2,1-5H3
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Article
PubMed
n/an/a 1.80E+4n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of HIV-1 replication


J Med Chem 42: 1901-7 (1999)


Article DOI: 10.1021/jm9806650
BindingDB Entry DOI: 10.7270/Q2PG1QWC
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50077361
PNG
(3-Hydroxy-13-(3-hydroxy-4-methoxy-phenyl)-2,9,10,1...)
Show SMILES COc1ccc(cc1O)-c1c2c(n3ccc4c(OC)c(OC)c(OC)cc4c13)c(=O)oc1cc(O)c(OC)cc21
Show InChI InChI=1S/C30H25NO9/c1-35-20-7-6-14(10-18(20)32)24-25-17-12-22(36-2)19(33)13-21(17)40-30(34)27(25)31-9-8-15-16(26(24)31)11-23(37-3)29(39-5)28(15)38-4/h6-13,32-33H,1-5H3
PDB
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Article
PubMed
n/an/a 1.90E+4n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibitory activity agaginst integrase as yield of terminal cleavage products


J Med Chem 42: 1901-7 (1999)


Article DOI: 10.1021/jm9806650
BindingDB Entry DOI: 10.7270/Q2PG1QWC
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50077360
PNG
(3,10-Dihydroxy-13-(3-hydroxy-4-methoxy-phenyl)-2,1...)
Show SMILES COc1ccc(cc1O)-c1c2c(n3ccc4cc(O)c(OC)cc4c13)c(=O)oc1cc(O)c(OC)cc21
Show InChI InChI=1S/C28H21NO8/c1-34-20-5-4-14(9-17(20)30)24-25-16-11-23(36-3)19(32)12-21(16)37-28(33)27(25)29-7-6-13-8-18(31)22(35-2)10-15(13)26(24)29/h4-12,30-32H,1-3H3
PDB
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UniChem

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Article
PubMed
n/an/a 1.90E+4n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibitory activity agaginst integrase as yield of terminal cleavage products


J Med Chem 42: 1901-7 (1999)


Article DOI: 10.1021/jm9806650
BindingDB Entry DOI: 10.7270/Q2PG1QWC
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50077361
PNG
(3-Hydroxy-13-(3-hydroxy-4-methoxy-phenyl)-2,9,10,1...)
Show SMILES COc1ccc(cc1O)-c1c2c(n3ccc4c(OC)c(OC)c(OC)cc4c13)c(=O)oc1cc(O)c(OC)cc21
Show InChI InChI=1S/C30H25NO9/c1-35-20-7-6-14(10-18(20)32)24-25-17-12-22(36-2)19(33)13-21(17)40-30(34)27(25)31-9-8-15-16(26(24)31)11-23(37-3)29(39-5)28(15)38-4/h6-13,32-33H,1-5H3
PDB
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UniChem

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Article
PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of HIV-1 replication


J Med Chem 42: 1901-7 (1999)


Article DOI: 10.1021/jm9806650
BindingDB Entry DOI: 10.7270/Q2PG1QWC
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50077359
PNG
(7-Hydroxy-13-(3-hydroxy-4-methoxy-phenyl)-2,9,10,1...)
Show SMILES COc1ccc(cc1O)-c1c2-c3cc(OC)c(OC)c(OC)c3CC(O)n2c2c1c1cc(OC)c(OS([O-])(=O)=O)cc1oc2=O
Show InChI InChI=1S/C30H27NO13S/c1-38-18-7-6-13(8-17(18)32)24-25-16-10-20(39-2)21(44-45(35,36)37)12-19(16)43-30(34)27(25)31-23(33)11-15-14(26(24)31)9-22(40-3)29(42-5)28(15)41-4/h6-10,12,23,32-33H,11H2,1-5H3,(H,35,36,37)/p-1
PDB
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Article
PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of HIV-1 replication


J Med Chem 42: 1901-7 (1999)


Article DOI: 10.1021/jm9806650
BindingDB Entry DOI: 10.7270/Q2PG1QWC
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50077358
PNG
(3-Hydroxy-13-(3-hydroxy-4-methoxy-phenyl)-2,9,10,1...)
Show SMILES COc1ccc(cc1O)-c1c2-c3cc(OC)c(OC)c(OC)c3CCn2c2c1c1cc(OC)c(O)cc1oc2=O
Show InChI InChI=1S/C30H27NO9/c1-35-20-7-6-14(10-18(20)32)24-25-17-12-22(36-2)19(33)13-21(17)40-30(34)27(25)31-9-8-15-16(26(24)31)11-23(37-3)29(39-5)28(15)38-4/h6-7,10-13,32-33H,8-9H2,1-5H3
PDB
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Article
PubMed
n/an/a 2.70E+4n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibitory activity agaginst integrase as yield of terminal cleavage products


J Med Chem 42: 1901-7 (1999)


Article DOI: 10.1021/jm9806650
BindingDB Entry DOI: 10.7270/Q2PG1QWC
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50077362
PNG
(14-(3-hydroxy-4-methoxyphenyl)-2,11,12-trimethoxy-...)
Show SMILES COc1ccc(cc1O)-c1c2-c3cc(OC)c(OC)cc3CCn2c2c1c1cc(OC)c(OS([O-])(=O)=O)cc1oc2=O
Show InChI InChI=1S/C29H25NO11S/c1-36-19-6-5-15(9-18(19)31)25-26-17-12-23(39-4)24(41-42(33,34)35)13-20(17)40-29(32)28(26)30-8-7-14-10-21(37-2)22(38-3)11-16(14)27(25)30/h5-6,9-13,31H,7-8H2,1-4H3,(H,33,34,35)/p-1
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Article
PubMed
n/an/a 3.40E+4n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibitory activity agaginst integrase as yield of terminal cleavage products


J Med Chem 42: 1901-7 (1999)


Article DOI: 10.1021/jm9806650
BindingDB Entry DOI: 10.7270/Q2PG1QWC
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50077359
PNG
(7-Hydroxy-13-(3-hydroxy-4-methoxy-phenyl)-2,9,10,1...)
Show SMILES COc1ccc(cc1O)-c1c2-c3cc(OC)c(OC)c(OC)c3CC(O)n2c2c1c1cc(OC)c(OS([O-])(=O)=O)cc1oc2=O
Show InChI InChI=1S/C30H27NO13S/c1-38-18-7-6-13(8-17(18)32)24-25-16-10-20(39-2)21(44-45(35,36)37)12-19(16)43-30(34)27(25)31-23(33)11-15-14(26(24)31)9-22(40-3)29(42-5)28(15)41-4/h6-10,12,23,32-33H,11H2,1-5H3,(H,35,36,37)/p-1
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Article
PubMed
n/an/a 7.30E+4n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibitory activity agaginst integrase as yield of terminal cleavage products


J Med Chem 42: 1901-7 (1999)


Article DOI: 10.1021/jm9806650
BindingDB Entry DOI: 10.7270/Q2PG1QWC
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%