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PubMed code 28595015

Compile data set for download or QSAR
Found 14 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
DNA polymerase (alpha/delta/epsilon)


(Homo sapiens (Human))
BDBM50090910
PNG
(3alpha,16,17,18-tetrahydroxyaphidicolone | 6,13-di...)
Show SMILES C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@]21CC[C@]3(O)CO
Show InChI InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of human DNA polymerase alpha using 5' end radiolabeled 24nt DNA/48nt DNA as primer/template after 5 mins by PAGE analysis


J Med Chem 60: 5424-5437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00067
BindingDB Entry DOI: 10.7270/Q2BZ6873
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM294045
PNG
(US10106571, Example 2 | US10106571, Example 23)
Show SMILES CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1
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n/an/a 6.80E+3n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using ketoconazole as substrate


J Med Chem 60: 5424-5437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00067
BindingDB Entry DOI: 10.7270/Q2BZ6873
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50239940
PNG
(CHEBI:85083 | PSI-7977, GS-7977 | SOFOSBUVIR | Sof...)
Show SMILES CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
Show InChI InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1
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n/an/a 8.40E+3n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using ketoconazole as substrate


J Med Chem 60: 5424-5437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00067
BindingDB Entry DOI: 10.7270/Q2BZ6873
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))
BDBM50020676
PNG
(CHEBI:41846 | CHEMBL566812)
Show SMILES Cc1cn([C@H]2CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H17N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of human DNA polymerase beta using 5' end radiolabeled 24nt DNA/48nt DNA as primer/template after 5 mins by PAGE analysis


J Med Chem 60: 5424-5437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00067
BindingDB Entry DOI: 10.7270/Q2BZ6873
More data for this
Ligand-Target Pair
DNA polymerase (alpha/delta/epsilon)


(Homo sapiens (Human))
BDBM50239939
PNG
(CHEMBL4088430)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@]1(F)Cl
Show InChI InChI=1S/C9H13ClFN2O14P3/c10-9(11)6(15)4(25-7(9)13-2-1-5(14)12-8(13)16)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,4,6-7,15H,3H2,(H,20,21)(H,22,23)(H,12,14,16)(H2,17,18,19)/t4-,6-,7-,9-/m1/s1
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n/an/a 2.02E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of human DNA polymerase alpha using 5' end radiolabeled 24nt DNA/48nt DNA as primer/template after 5 mins by PAGE analysis


J Med Chem 60: 5424-5437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00067
BindingDB Entry DOI: 10.7270/Q2BZ6873
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM294045
PNG
(US10106571, Example 2 | US10106571, Example 23)
Show SMILES CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1
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n/an/a 2.50E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 using sulfaphenazole as substrate


J Med Chem 60: 5424-5437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00067
BindingDB Entry DOI: 10.7270/Q2BZ6873
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50239940
PNG
(CHEBI:85083 | PSI-7977, GS-7977 | SOFOSBUVIR | Sof...)
Show SMILES CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
Show InChI InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1
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n/an/a 6.00E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 using sulfaphenazole as substrate


J Med Chem 60: 5424-5437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00067
BindingDB Entry DOI: 10.7270/Q2BZ6873
More data for this
Ligand-Target Pair
DNA polymerase (alpha/delta/epsilon)


(Homo sapiens (Human))
BDBM50333129
PNG
(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1...)
Show SMILES C[C@@]1(F)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C10H16FN2O14P3/c1-10(11)7(15)5(25-8(10)13-3-2-6(14)12-9(13)16)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,15H,4H2,1H3,(H,20,21)(H,22,23)(H,12,14,16)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Competitive inhibition of leucine aminopeptidase; Ki value reporting the slope effect(Kis)


J Med Chem 60: 5424-5437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00067
BindingDB Entry DOI: 10.7270/Q2BZ6873
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))
BDBM50239939
PNG
(CHEMBL4088430)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@]1(F)Cl
Show InChI InChI=1S/C9H13ClFN2O14P3/c10-9(11)6(15)4(25-7(9)13-2-1-5(14)12-8(13)16)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,4,6-7,15H,3H2,(H,20,21)(H,22,23)(H,12,14,16)(H2,17,18,19)/t4-,6-,7-,9-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of human DNA polymerase beta using 5' end radiolabeled 24nt DNA/48nt DNA as primer/template after 5 mins by PAGE analysis


J Med Chem 60: 5424-5437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00067
BindingDB Entry DOI: 10.7270/Q2BZ6873
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))
BDBM50333129
PNG
(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1...)
Show SMILES C[C@@]1(F)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C10H16FN2O14P3/c1-10(11)7(15)5(25-8(10)13-3-2-6(14)12-9(13)16)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,15H,4H2,1H3,(H,20,21)(H,22,23)(H,12,14,16)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of human DNA polymerase beta using 5' end radiolabeled 24nt DNA/48nt DNA as primer/template after 5 mins by PAGE analysis


J Med Chem 60: 5424-5437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00067
BindingDB Entry DOI: 10.7270/Q2BZ6873
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50239940
PNG
(CHEBI:85083 | PSI-7977, GS-7977 | SOFOSBUVIR | Sof...)
Show SMILES CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
Show InChI InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 using quinidine as substrate


J Med Chem 60: 5424-5437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00067
BindingDB Entry DOI: 10.7270/Q2BZ6873
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM294045
PNG
(US10106571, Example 2 | US10106571, Example 23)
Show SMILES CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 using quinidine as substrate


J Med Chem 60: 5424-5437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00067
BindingDB Entry DOI: 10.7270/Q2BZ6873
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM294045
PNG
(US10106571, Example 2 | US10106571, Example 23)
Show SMILES CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 using alpha-naphthoflavone as substrate


J Med Chem 60: 5424-5437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00067
BindingDB Entry DOI: 10.7270/Q2BZ6873
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50239940
PNG
(CHEBI:85083 | PSI-7977, GS-7977 | SOFOSBUVIR | Sof...)
Show SMILES CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
Show InChI InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 using alpha-naphthoflavone as substrate


J Med Chem 60: 5424-5437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00067
BindingDB Entry DOI: 10.7270/Q2BZ6873
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%