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Compile Data Set for Download or QSAR

Found 294 hits with Last Name = 'skinner' and Initial = 's'   
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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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7n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using midazolam as a substrate by LC/MS analysis


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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11n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using nifedipine as a substrate by LC/MS analysis


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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49n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using testosterone as a substrate by LC/MS analysis


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
More data for this
Ligand-Target Pair
Hypoxanthine-guanine phosphoribosyltransferase (HGPRT)


(Homo sapiens (Human))
BDBM50293820
PNG
(2-(2-(2-amino-6-oxo-1,6,7,8-tetrahydropurin-9-yl)e...)
Show SMILES Nc1nc2N(CCOCCP(O)(O)=O)CNc2c(=O)[nH]1
Show InChI InChI=1S/C9H16N5O5P/c10-9-12-7-6(8(15)13-9)11-5-14(7)1-2-19-3-4-20(16,17)18/h11H,1-5H2,(H2,16,17,18)(H3,10,12,13,15)
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1.00E+3n/an/an/an/an/an/a7.4n/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay


J Med Chem 52: 4391-9 (2009)


Article DOI: 10.1021/jm900267n
BindingDB Entry DOI: 10.7270/Q27M0809
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Hypoxanthine-guanine phosphoribosyltransferase (HGPRT)


(Homo sapiens (Human))
BDBM50293821
PNG
(2-(2-(6-oxo-1,6,7,8-tetrahydropurin-9-yl)ethoxy)et...)
Show SMILES OP(O)(=O)CCOCCN1CNc2c1nc[nH]c2=O
Show InChI InChI=1S/C9H15N4O5P/c14-9-7-8(10-5-11-9)13(6-12-7)1-2-18-3-4-19(15,16)17/h5,12H,1-4,6H2,(H,10,11,14)(H2,15,16,17)
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3.60E+3n/an/an/an/an/an/a7.4n/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay


J Med Chem 52: 4391-9 (2009)


Article DOI: 10.1021/jm900267n
BindingDB Entry DOI: 10.7270/Q27M0809
More data for this
Ligand-Target Pair
Hypoxanthine-guanine phosphoribosyltransferase (HGPRT)


(Homo sapiens (Human))
BDBM50293826
PNG
((2-(4-oxo-2,3,4,5-tetrahydropyrazolo[3,4-d]pyrimid...)
Show SMILES OP(O)(=O)COCCN1NCc2c1nc[nH]c2=O
Show InChI InChI=1S/C8H13N4O5P/c13-8-6-3-11-12(7(6)9-4-10-8)1-2-17-5-18(14,15)16/h4,11H,1-3,5H2,(H,9,10,13)(H2,14,15,16)
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4.30E+3n/an/an/an/an/an/a7.4n/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay


J Med Chem 52: 4391-9 (2009)


Article DOI: 10.1021/jm900267n
BindingDB Entry DOI: 10.7270/Q27M0809
More data for this
Ligand-Target Pair
Hypoxanthine-guanine phosphoribosyltransferase (HGPRT)


(Homo sapiens (Human))
BDBM50293819
PNG
(((2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1,6,7,8-tetr...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1CNc2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C10H15N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2,4,6-7,10,13,15-16H,1,3H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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5.40E+3n/an/an/an/an/an/a7.4n/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay


J Med Chem 52: 4391-9 (2009)


Article DOI: 10.1021/jm900267n
BindingDB Entry DOI: 10.7270/Q27M0809
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Hypoxanthine-guanine phosphoribosyltransferase (HGPRT)


(Homo sapiens (Human))
BDBM50293818
PNG
(((2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6,7,8-tetrahydro...)
Show SMILES Nc1nc2N(CNc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H16N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h3,5-6,9,12,16-17H,1-2H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
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5.80E+3n/an/an/an/an/an/a7.4n/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay


J Med Chem 52: 4391-9 (2009)


Article DOI: 10.1021/jm900267n
BindingDB Entry DOI: 10.7270/Q27M0809
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Hypoxanthine-guanine phosphoribosyltransferase (HGPRT)


(Homo sapiens (Human))
BDBM50293830
PNG
(CHEMBL561493 | RS-(3-(2-amino-6-oxo-1,6,7,8-tetrah...)
Show SMILES Nc1nc2N(CC(CO)OCP(O)(O)=O)CNc2c(=O)[nH]1
Show InChI InChI=1S/C9H16N5O6P/c10-9-12-7-6(8(16)13-9)11-3-14(7)1-5(2-15)20-4-21(17,18)19/h5,11,15H,1-4H2,(H2,17,18,19)(H3,10,12,13,16)
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5.90E+3n/an/an/an/an/an/a7.4n/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay


J Med Chem 52: 4391-9 (2009)


Article DOI: 10.1021/jm900267n
BindingDB Entry DOI: 10.7270/Q27M0809
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Hypoxanthine-guanine phosphoribosyltransferase (HGPRT)


(Homo sapiens (Human))
BDBM50293835
PNG
((R)-5-(2-Amino-6-oxo-1,6,7,8-tetrahydro-purin-9-yl...)
Show SMILES Nc1nc2N(C[C@@H]3COP(O)(=O)CO3)CNc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C9H14N5O5P/c10-9-12-7-6(8(15)13-9)11-3-14(7)1-5-2-19-20(16,17)4-18-5/h5,11H,1-4H2,(H,16,17)(H3,10,12,13,15)/t5-/m1/s1
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1.23E+4n/an/an/an/an/an/a8.5n/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HGPRT at pH 8.5 by spectrophotometric assay


J Med Chem 52: 4391-9 (2009)


Article DOI: 10.1021/jm900267n
BindingDB Entry DOI: 10.7270/Q27M0809
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Hypoxanthine-guanine phosphoribosyltransferase (HGPRT)


(Homo sapiens (Human))
BDBM50293831
PNG
((S)-(1-(5-amino-7-oxo-1,2,6,7-tetrahydro-[1,2,3]tr...)
Show SMILES C[C@@H](CN1NNc2c1nc(N)[nH]c2=O)OCP(O)(O)=O |r|
Show InChI InChI=1S/C8H15N6O5P/c1-4(19-3-20(16,17)18)2-14-6-5(12-13-14)7(15)11-8(9)10-6/h4,12-13H,2-3H2,1H3,(H2,16,17,18)(H3,9,10,11,15)/t4-/m0/s1
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1.50E+4n/an/an/an/an/an/a7.4n/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay


J Med Chem 52: 4391-9 (2009)


Article DOI: 10.1021/jm900267n
BindingDB Entry DOI: 10.7270/Q27M0809
More data for this
Ligand-Target Pair
Hypoxanthine-guanine phosphoribosyltransferase (HGPRT)


(Homo sapiens (Human))
BDBM50293835
PNG
((R)-5-(2-Amino-6-oxo-1,6,7,8-tetrahydro-purin-9-yl...)
Show SMILES Nc1nc2N(C[C@@H]3COP(O)(=O)CO3)CNc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C9H14N5O5P/c10-9-12-7-6(8(15)13-9)11-3-14(7)1-5-2-19-20(16,17)4-18-5/h5,11H,1-4H2,(H,16,17)(H3,10,12,13,15)/t5-/m1/s1
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1.90E+4n/an/an/an/an/an/a7.4n/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay


J Med Chem 52: 4391-9 (2009)


Article DOI: 10.1021/jm900267n
BindingDB Entry DOI: 10.7270/Q27M0809
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Hypoxanthine-guanine phosphoribosyltransferase (HGPRT)


(Homo sapiens (Human))
BDBM50293836
PNG
(CHEMBL541006 | RS-(1-(2-amino-6-oxo-7,8-dihydro-1H...)
Show SMILES Nc1nc2N(CC(CF)OCP(O)(O)=O)CNc2c(=O)[nH]1
Show InChI InChI=1S/C9H15FN5O5P/c10-1-5(20-4-21(17,18)19)2-15-3-12-6-7(15)13-9(11)14-8(6)16/h5,12H,1-4H2,(H2,17,18,19)(H3,11,13,14,16)
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2.27E+4n/an/an/an/an/an/a8.5n/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HGPRT at pH 8.5 by spectrophotometric assay


J Med Chem 52: 4391-9 (2009)


Article DOI: 10.1021/jm900267n
BindingDB Entry DOI: 10.7270/Q27M0809
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Hypoxanthine-guanine phosphoribosyltransferase (HGPRT)


(Homo sapiens (Human))
BDBM50225188
PNG
((2-(2-amino-6-oxo-1,6,7,8-tetrahydropurin-9-yl)eth...)
Show SMILES Nc1nc2N(CCOCP(O)(O)=O)CNc2c(=O)[nH]1
Show InChI InChI=1S/C8H14N5O5P/c9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-18-4-19(15,16)17/h10H,1-4H2,(H2,15,16,17)(H3,9,11,12,14)
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2.90E+4n/an/an/an/an/an/a7.4n/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay


J Med Chem 52: 4391-9 (2009)


Article DOI: 10.1021/jm900267n
BindingDB Entry DOI: 10.7270/Q27M0809
More data for this
Ligand-Target Pair
Hypoxanthine-guanine phosphoribosyltransferase (HGPRT)


(Homo sapiens (Human))
BDBM50293833
PNG
(((R)-1-(2-amino-8-bromo-6-oxo-1,6,7,8-tetrahydropu...)
Show SMILES C[C@H](CN1C(Br)Nc2c1nc(N)[nH]c2=O)OCP(O)(O)=O |r|
Show InChI InChI=1S/C9H15BrN5O5P/c1-4(20-3-21(17,18)19)2-15-6-5(12-8(15)10)7(16)14-9(11)13-6/h4,8,12H,2-3H2,1H3,(H2,17,18,19)(H3,11,13,14,16)/t4-,8?/m1/s1
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4.10E+4n/an/an/an/an/an/a7.4n/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay


J Med Chem 52: 4391-9 (2009)


Article DOI: 10.1021/jm900267n
BindingDB Entry DOI: 10.7270/Q27M0809
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Hypoxanthine-guanine phosphoribosyltransferase (HGPRT)


(Homo sapiens (Human))
BDBM50225188
PNG
((2-(2-amino-6-oxo-1,6,7,8-tetrahydropurin-9-yl)eth...)
Show SMILES Nc1nc2N(CCOCP(O)(O)=O)CNc2c(=O)[nH]1
Show InChI InChI=1S/C8H14N5O5P/c9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-18-4-19(15,16)17/h10H,1-4H2,(H2,15,16,17)(H3,9,11,12,14)
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5.59E+4n/an/an/an/an/an/a8.5n/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HGPRT at pH 8.5 by spectrophotometric assay


J Med Chem 52: 4391-9 (2009)


Article DOI: 10.1021/jm900267n
BindingDB Entry DOI: 10.7270/Q27M0809
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50088527
PNG
(CHEMBL3527358)
Show SMILES [H][C@@]1([#6@H](-[#8]-[#6])-[#6@@H](-[#6]-[#6][C@]11[#6]-[#8]1)-[#8]-[#6](=O)-[#7]-[#6@H](-[#6](-[#6])-[#6])-[#6](-[#7])=O)[C@@]1([#6])[#8]-[#6@@H]1-[#6]\[#6]=[#6](\[#6])-[#6] |r|
Show InChI InChI=1/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t14-,15-,16-,17-,18-,21+,22+/s2
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5.80E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using midazolam as a substrate by LC/MS analysis


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
More data for this
Ligand-Target Pair
Hypoxanthine-guanine phosphoribosyltransferase (HGPRT)


(Homo sapiens (Human))
BDBM50293824
PNG
((2-(2-amino-8-hydroxy-6-oxo-1,6,7,8-tetrahydropuri...)
Show SMILES Nc1nc2N(CCOCP(O)(O)=O)C(O)Nc2c(=O)[nH]1
Show InChI InChI=1S/C8H14N5O6P/c9-7-11-5-4(6(14)12-7)10-8(15)13(5)1-2-19-3-20(16,17)18/h8,10,15H,1-3H2,(H2,16,17,18)(H3,9,11,12,14)
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6.80E+4n/an/an/an/an/an/a7.4n/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay


J Med Chem 52: 4391-9 (2009)


Article DOI: 10.1021/jm900267n
BindingDB Entry DOI: 10.7270/Q27M0809
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Hypoxanthine-guanine phosphoribosyltransferase (HGPRT)


(Homo sapiens (Human))
BDBM50293834
PNG
((S)-5-(2-Amino-6-oxo-1,6,7,8-tetrahydro-purin-9-yl...)
Show SMILES Nc1nc2N(C[C@H]3COP(O)(=O)CO3)CNc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C9H14N5O5P/c10-9-12-7-6(8(15)13-9)11-3-14(7)1-5-2-19-20(16,17)4-18-5/h5,11H,1-4H2,(H,16,17)(H3,10,12,13,15)/t5-/m0/s1
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9.00E+4n/an/an/an/an/an/a7.4n/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay


J Med Chem 52: 4391-9 (2009)


Article DOI: 10.1021/jm900267n
BindingDB Entry DOI: 10.7270/Q27M0809
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Hypoxanthine-guanine phosphoribosyltransferase (HGPRT)


(Homo sapiens (Human))
BDBM50293834
PNG
((S)-5-(2-Amino-6-oxo-1,6,7,8-tetrahydro-purin-9-yl...)
Show SMILES Nc1nc2N(C[C@H]3COP(O)(=O)CO3)CNc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C9H14N5O5P/c10-9-12-7-6(8(15)13-9)11-3-14(7)1-5-2-19-20(16,17)4-18-5/h5,11H,1-4H2,(H,16,17)(H3,10,12,13,15)/t5-/m0/s1
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1.15E+5n/an/an/an/an/an/a8.5n/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HGPRT at pH 8.5 by spectrophotometric assay


J Med Chem 52: 4391-9 (2009)


Article DOI: 10.1021/jm900267n
BindingDB Entry DOI: 10.7270/Q27M0809
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Hypoxanthine-guanine phosphoribosyltransferase (HGPRT)


(Homo sapiens (Human))
BDBM50293828
PNG
(CHEMBL560759 | isopropyl(2-(2-amino-6-oxo-1,6,7,8-...)
Show SMILES CC(C)OP(O)(=O)COCCN1CNc2c1nc(N)[nH]c2=O
Show InChI InChI=1S/C11H20N5O5P/c1-7(2)21-22(18,19)6-20-4-3-16-5-13-8-9(16)14-11(12)15-10(8)17/h7,13H,3-6H2,1-2H3,(H,18,19)(H3,12,14,15,17)
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1.40E+5n/an/an/an/an/an/a7.4n/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay


J Med Chem 52: 4391-9 (2009)


Article DOI: 10.1021/jm900267n
BindingDB Entry DOI: 10.7270/Q27M0809
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Hypoxanthine-guanine phosphoribosyltransferase (HGPRT)


(Homo sapiens (Human))
BDBM50293823
PNG
((2-(5-amino-7-oxo-1,2,6,7-tetrahydro-[1,2,3]triazo...)
Show SMILES Nc1nc2N(CCOCP(O)(O)=O)NNc2c(=O)[nH]1
Show InChI InChI=1S/C7H13N6O5P/c8-7-9-5-4(6(14)10-7)11-12-13(5)1-2-18-3-19(15,16)17/h11-12H,1-3H2,(H2,15,16,17)(H3,8,9,10,14)
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1.75E+5n/an/an/an/an/an/a7.4n/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay


J Med Chem 52: 4391-9 (2009)


Article DOI: 10.1021/jm900267n
BindingDB Entry DOI: 10.7270/Q27M0809
More data for this
Ligand-Target Pair
Hypoxanthine-guanine phosphoribosyltransferase (HGPRT)


(Homo sapiens (Human))
BDBM50293837
PNG
((S)-9-[3-hydroxy-2-(phosphonomethoxy)propyl]guanin...)
Show SMILES Nc1nc2N(C[C@@H](CO)OCP(O)(O)=O)CNc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C9H16N5O6P/c10-9-12-7-6(8(16)13-9)11-3-14(7)1-5(2-15)20-4-21(17,18)19/h5,11,15H,1-4H2,(H2,17,18,19)(H3,10,12,13,16)/t5-/m0/s1
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1.77E+5n/an/an/an/an/an/a8.5n/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HGPRT at pH 8.5 by spectrophotometric assay


J Med Chem 52: 4391-9 (2009)


Article DOI: 10.1021/jm900267n
BindingDB Entry DOI: 10.7270/Q27M0809
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Hypoxanthine-guanine phosphoribosyltransferase (HGPRT)


(Homo sapiens (Human))
BDBM50293838
PNG
((2-(6-oxo-1,6,7,8-tetrahydropurin-9-yl)ethoxy)meth...)
Show SMILES OP(O)(=O)COCCN1CNc2c1nc[nH]c2=O
Show InChI InChI=1S/C8H13N4O5P/c13-8-6-7(9-3-10-8)12(4-11-6)1-2-17-5-18(14,15)16/h3,11H,1-2,4-5H2,(H,9,10,13)(H2,14,15,16)
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1.82E+5n/an/an/an/an/an/a8.5n/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HGPRT at pH 8.5 by spectrophotometric assay


J Med Chem 52: 4391-9 (2009)


Article DOI: 10.1021/jm900267n
BindingDB Entry DOI: 10.7270/Q27M0809
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50088527
PNG
(CHEMBL3527358)
Show SMILES [H][C@@]1([#6@H](-[#8]-[#6])-[#6@@H](-[#6]-[#6][C@]11[#6]-[#8]1)-[#8]-[#6](=O)-[#7]-[#6@H](-[#6](-[#6])-[#6])-[#6](-[#7])=O)[C@@]1([#6])[#8]-[#6@@H]1-[#6]\[#6]=[#6](\[#6])-[#6] |r|
Show InChI InChI=1/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t14-,15-,16-,17-,18-,21+,22+/s2
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2.87E+5n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using testosterone as a substrate by LC/MS analysis


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
More data for this
Ligand-Target Pair
Hypoxanthine-guanine phosphoribosyltransferase (HGPRT)


(Homo sapiens (Human))
BDBM50293832
PNG
(((S)-1-(2-amino-8-bromo-6-oxo-1,6,7,8-tetrahydropu...)
Show SMILES C[C@@H](CN1C(Br)Nc2c1nc(N)[nH]c2=O)OCP(O)(O)=O |r|
Show InChI InChI=1S/C9H15BrN5O5P/c1-4(20-3-21(17,18)19)2-15-6-5(12-8(15)10)7(16)14-9(11)13-6/h4,8,12H,2-3H2,1H3,(H2,17,18,19)(H3,11,13,14,16)/t4-,8?/m0/s1
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>3.00E+5n/an/an/an/an/an/a7.4n/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay


J Med Chem 52: 4391-9 (2009)


Article DOI: 10.1021/jm900267n
BindingDB Entry DOI: 10.7270/Q27M0809
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Hypoxanthine-guanine phosphoribosyltransferase (HGPRT)


(Homo sapiens (Human))
BDBM50293825
PNG
((2-(2-amino-8-bromo-6-oxo-1,6,7,8-tetrahydropurin-...)
Show SMILES Nc1nc2N(CCOCP(O)(O)=O)C(Br)Nc2c(=O)[nH]1
Show InChI InChI=1S/C8H13BrN5O5P/c9-7-11-4-5(12-8(10)13-6(4)15)14(7)1-2-19-3-20(16,17)18/h7,11H,1-3H2,(H2,16,17,18)(H3,10,12,13,15)
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>4.00E+5n/an/an/an/an/an/a7.4n/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay


J Med Chem 52: 4391-9 (2009)


Article DOI: 10.1021/jm900267n
BindingDB Entry DOI: 10.7270/Q27M0809
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50088527
PNG
(CHEMBL3527358)
Show SMILES [H][C@@]1([#6@H](-[#8]-[#6])-[#6@@H](-[#6]-[#6][C@]11[#6]-[#8]1)-[#8]-[#6](=O)-[#7]-[#6@H](-[#6](-[#6])-[#6])-[#6](-[#7])=O)[C@@]1([#6])[#8]-[#6@@H]1-[#6]\[#6]=[#6](\[#6])-[#6] |r|
Show InChI InChI=1/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t14-,15-,16-,17-,18-,21+,22+/s2
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4.03E+5n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using nifedipine as a substrate by LC/MS analysis


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
More data for this
Ligand-Target Pair
Hypoxanthine-guanine phosphoribosyltransferase (HGPRT)


(Homo sapiens (Human))
BDBM50293829
PNG
(6-methylheptyl(2-(2-amino-6-oxo-1,6,7,8-tetrahydro...)
Show SMILES CC(C)CCCCCOP(O)(=O)COCCN1CNc2c1nc(N)[nH]c2=O
Show InChI InChI=1S/C16H30N5O5P/c1-12(2)6-4-3-5-8-26-27(23,24)11-25-9-7-21-10-18-13-14(21)19-16(17)20-15(13)22/h12,18H,3-11H2,1-2H3,(H,23,24)(H3,17,19,20,22)
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>1.00E+6n/an/an/an/an/an/a7.4n/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay


J Med Chem 52: 4391-9 (2009)


Article DOI: 10.1021/jm900267n
BindingDB Entry DOI: 10.7270/Q27M0809
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Hypoxanthine-guanine phosphoribosyltransferase (HGPRT)


(Homo sapiens (Human))
BDBM50293827
PNG
((2-(2-amino-6-thioxo-1,6,7,8-tetrahydropurin-9-yl)...)
Show SMILES Nc1nc2N(CCOCP(O)(O)=O)CNc2c(=S)[nH]1
Show InChI InChI=1S/C8H14N5O4PS/c9-8-11-6-5(7(19)12-8)10-3-13(6)1-2-17-4-18(14,15)16/h10H,1-4H2,(H2,14,15,16)(H3,9,11,12,19)
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>1.00E+6n/an/an/an/an/an/a7.4n/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay


J Med Chem 52: 4391-9 (2009)


Article DOI: 10.1021/jm900267n
BindingDB Entry DOI: 10.7270/Q27M0809
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50168737
PNG
((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)
Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of MMP-13 using 5-FAM-TPGPLGL[Dap- (DNP)]ARRK(5-TAMRA)-amide as substrate after 45 mins


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50168737
PNG
((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)
Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using Mca-PLAQAV-Dpa-RSSSR-NH2 as substrate preincubated 15 mins measured every 30 sec for 30 mins


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM36463
PNG
(3-(4-((3-(Aminomethyl)cyclohexyl)methylamino)-6-(3...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC3CCCCC3)n2)c1
Show InChI InChI=1S/C26H40N8O2/c1-17-11-12-20(23(35)34-36-2)14-22(17)30-26-32-24(28-16-19-8-6-7-18(13-19)15-27)31-25(33-26)29-21-9-4-3-5-10-21/h11-12,14,18-19,21H,3-10,13,15-16,27H2,1-2H3,(H,34,35)(H3,28,29,30,31,32,33)
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n/an/a<2n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50091691
PNG
(CHEMBL3582356)
Show SMILES Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(cc(c3)-c3ccc4OCCOc4c3)C(O)=O)cc2)s1
Show InChI InChI=1S/C25H22N4O6S2/c1-15-27-28-25(36-15)29-37(32,33)21-5-3-20(4-6-21)26-14-16-10-18(12-19(11-16)24(30)31)17-2-7-22-23(13-17)35-9-8-34-22/h2-7,10-13,26H,8-9,14H2,1H3,(H,28,29)(H,30,31)
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM36462
PNG
(3-(4-((3-(Aminomethyl)cyclohexyl)methylamino)-6-(3...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC(C)C(C)(C)C)n2)c1
Show InChI InChI=1S/C26H42N8O2/c1-16-10-11-20(22(35)34-36-6)13-21(16)30-25-32-23(28-15-19-9-7-8-18(12-19)14-27)31-24(33-25)29-17(2)26(3,4)5/h10-11,13,17-19H,7-9,12,14-15,27H2,1-6H3,(H,34,35)(H3,28,29,30,31,32,33)
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n/an/a<2n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50091689
PNG
(CHEMBL3582354)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(O)=O
Show InChI InChI=1S/C23H21N5O5S2/c1-14-26-27-23(34-14)28-35(31,32)20-6-4-19(5-7-20)24-12-15-9-17(11-18(10-15)22(29)30)16-3-8-21(33-2)25-13-16/h3-11,13,24H,12H2,1-2H3,(H,27,28)(H,29,30)
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n/an/a 2.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50168737
PNG
((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)
Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM8798
PNG
(CHEMBL47787 | Pyrazolo[3,4-d]pyrimidine 6 | benzyl...)
Show SMILES COc1cc(ccc1NC(=O)OCc1ccccc1)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(C)CC2)c2ncnc(N)c12 |r,wU:22.23,wD:25.30,(.85,5.16,;-.29,6.2,;-1.75,5.73,;-2.08,4.23,;-3.55,3.76,;-4.69,4.8,;-4.36,6.3,;-2.89,6.77,;-2.56,8.27,;-1.1,8.74,;.04,7.7,;-.77,10.25,;.7,10.71,;1.03,12.22,;-.05,13.31,;.36,14.8,;1.85,15.19,;2.93,14.09,;2.52,12.61,;-4.03,2.3,;-3.12,1.05,;-4.03,-.2,;-3.55,-1.66,;-2.06,-2.04,;-1.64,-3.52,;-2.72,-4.63,;-4.21,-4.25,;-4.63,-2.76,;-2.3,-6.11,;-3.34,-7.24,;-2.87,-8.71,;-1.37,-9.04,;-.91,-10.51,;-.33,-7.91,;-.8,-6.44,;-5.49,.28,;-6.82,-.49,;-8.16,.28,;-8.16,1.82,;-6.82,2.59,;-6.82,4.13,;-5.49,1.82,)|
Show InChI InChI=1S/C31H38N8O3/c1-37-14-16-38(17-15-37)23-9-11-24(12-10-23)39-30-27(29(32)33-20-34-30)28(36-39)22-8-13-25(26(18-22)41-2)35-31(40)42-19-21-6-4-3-5-7-21/h3-8,13,18,20,23-24H,9-12,14-17,19H2,1-2H3,(H,35,40)(H2,32,33,34)/t23-,24-
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n/an/a 4n/an/an/an/a7.422



Abbott Bioresearch Center



Assay Description
The assay uses purified enzyme interacting with biotinylated peptide substrate. HTRF is based on the proximity of europium cryptate (donor fluorophor...


Bioorg Med Chem Lett 12: 1687-90 (2002)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q2154F84
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50091692
PNG
(CHEMBL3582357)
Show SMILES Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(cc(c3)-c3ccc4OCOc4c3)C(O)=O)cc2)s1
Show InChI InChI=1S/C24H20N4O6S2/c1-14-26-27-24(35-14)28-36(31,32)20-5-3-19(4-6-20)25-12-15-8-17(10-18(9-15)23(29)30)16-2-7-21-22(11-16)34-13-33-21/h2-11,25H,12-13H2,1H3,(H,27,28)(H,29,30)
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50091696
PNG
(CHEMBL3582351)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCC(C)C
Show InChI InChI=1S/C28H32N6O4S2/c1-18(2)11-12-29-27(35)23-14-20(13-22(15-23)21-5-10-26(38-4)31-17-21)16-30-24-6-8-25(9-7-24)40(36,37)34-28-33-32-19(3)39-28/h5-10,13-15,17-18,30H,11-12,16H2,1-4H3,(H,29,35)(H,33,34)
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50091695
PNG
(CHEMBL3582350)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCc1ccccc1F
Show InChI InChI=1S/C31H29FN6O4S2/c1-20-36-37-31(43-20)38-44(40,41)27-10-8-26(9-11-27)34-18-21-15-24(23-7-12-29(42-2)35-19-23)17-25(16-21)30(39)33-14-13-22-5-3-4-6-28(22)32/h3-12,15-17,19,34H,13-14,18H2,1-2H3,(H,33,39)(H,37,38)
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n/an/a 4.40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122453
PNG
(CHEMBL3622491)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(NCCN3CCN(C)CC3)nc(n2)N2CCc3ccccc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C36H45N9O/c1-4-45(32-11-7-8-27(2)24-32)33(46)30-14-12-28(13-15-30)25-38-35-39-34(37-17-19-43-22-20-42(3)21-23-43)40-36(41-35)44-18-16-29-9-5-6-10-31(29)26-44/h5-15,24H,4,16-23,25-26H2,1-3H3,(H2,37,38,39,40,41)
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n/an/a 6n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50168737
PNG
((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)
Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1
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n/an/a 6.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091695
PNG
(CHEMBL3582350)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCc1ccccc1F
Show InChI InChI=1S/C31H29FN6O4S2/c1-20-36-37-31(43-20)38-44(40,41)27-10-8-26(9-11-27)34-18-21-15-24(23-7-12-29(42-2)35-19-23)17-25(16-21)30(39)33-14-13-22-5-3-4-6-28(22)32/h3-12,15-17,19,34H,13-14,18H2,1-2H3,(H,33,39)(H,37,38)
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n/an/a 6.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of wild type his-tagged PI3Kalpha (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122451
PNG
(CHEMBL3622492)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(NCCN(C)C)nc(n2)N2CCc3ccccc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C33H40N8O/c1-5-41(29-12-8-9-24(2)21-29)30(42)27-15-13-25(14-16-27)22-35-32-36-31(34-18-20-39(3)4)37-33(38-32)40-19-17-26-10-6-7-11-28(26)23-40/h6-16,21H,5,17-20,22-23H2,1-4H3,(H2,34,35,36,37,38)
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n/an/a 8n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091689
PNG
(CHEMBL3582354)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(O)=O
Show InChI InChI=1S/C23H21N5O5S2/c1-14-26-27-23(34-14)28-35(31,32)20-6-4-19(5-7-20)24-12-15-9-17(11-18(10-15)22(29)30)16-3-8-21(33-2)25-13-16/h3-11,13,24H,12H2,1-2H3,(H,27,28)(H,29,30)
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n/an/a 8.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha H1047R mutant (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091696
PNG
(CHEMBL3582351)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCC(C)C
Show InChI InChI=1S/C28H32N6O4S2/c1-18(2)11-12-29-27(35)23-14-20(13-22(15-23)21-5-10-26(38-4)31-17-21)16-30-24-6-8-25(9-7-24)40(36,37)34-28-33-32-19(3)39-28/h5-10,13-15,17-18,30H,11-12,16H2,1-4H3,(H,29,35)(H,33,34)
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n/an/a 9.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of wild type his-tagged PI3Kalpha (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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n/an/a 9.80n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes assessed as dibenzo fluuorescene oxidation up to 40 uM


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50091695
PNG
(CHEMBL3582350)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCc1ccccc1F
Show InChI InChI=1S/C31H29FN6O4S2/c1-20-36-37-31(43-20)38-44(40,41)27-10-8-26(9-11-27)34-18-21-15-24(23-7-12-29(42-2)35-19-23)17-25(16-21)30(39)33-14-13-22-5-3-4-6-28(22)32/h3-12,15-17,19,34H,13-14,18H2,1-2H3,(H,33,39)(H,37,38)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122449
PNG
(CHEMBL3622483)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(NCCN3CCN(C)CC3)nc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C38H49N9O3/c1-6-47(32-9-7-8-27(2)22-32)35(48)29-12-10-28(11-13-29)25-40-37-41-36(39-15-17-45-20-18-44(3)19-21-45)42-38(43-37)46-16-14-30-23-33(49-4)34(50-5)24-31(30)26-46/h7-13,22-24H,6,14-21,25-26H2,1-5H3,(H2,39,40,41,42,43)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
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