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Compile Data Set for Download or QSAR

Found 85 hits with Last Name = 'jain' 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
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50029257
PNG
((3-((4-(2-isopropoxyphenyl)piperazin-1-yl)methyl)p...)
Show SMILES CC(C)Oc1ccccc1N1CCN(Cc2cccc(c2)C(=O)N2CCCCC2)CC1
Show InChI InChI=1S/C26H35N3O2/c1-21(2)31-25-12-5-4-11-24(25)28-17-15-27(16-18-28)20-22-9-8-10-23(19-22)26(30)29-13-6-3-7-14-29/h4-5,8-12,19,21H,3,6-7,13-18,20H2,1-2H3
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0.0200n/an/an/an/an/an/an/an/a



Sinhgad College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity to adrenergic alpha1A receptor (unknown origin)


Bioorg Med Chem 16: 4759-800 (2008)


Article DOI: 10.1016/j.bmc.2008.02.091
BindingDB Entry DOI: 10.7270/Q2DV1JPX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50270453
PNG
((R)-4-(3-(2-amino-4-(4-fluorophenyl)thiazol-5-yl)p...)
Show SMILES Nc1nc(c(s1)[C@@H]1CCN(CCCC(=O)c2ccc(F)cc2)C1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C23H23F2N3OS/c24-18-7-3-15(4-8-18)20(29)2-1-12-28-13-11-17(14-28)22-21(27-23(26)30-22)16-5-9-19(25)10-6-16/h3-10,17H,1-2,11-14H2,(H2,26,27)/t17-/m1/s1
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1.92n/an/an/an/an/an/an/an/a



Sinhgad College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A (unknown origin)


Bioorg Med Chem 16: 4759-800 (2008)


Article DOI: 10.1016/j.bmc.2008.02.091
BindingDB Entry DOI: 10.7270/Q2DV1JPX
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50029257
PNG
((3-((4-(2-isopropoxyphenyl)piperazin-1-yl)methyl)p...)
Show SMILES CC(C)Oc1ccccc1N1CCN(Cc2cccc(c2)C(=O)N2CCCCC2)CC1
Show InChI InChI=1S/C26H35N3O2/c1-21(2)31-25-12-5-4-11-24(25)28-17-15-27(16-18-28)20-22-9-8-10-23(19-22)26(30)29-13-6-3-7-14-29/h4-5,8-12,19,21H,3,6-7,13-18,20H2,1-2H3
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47n/an/an/an/an/an/an/an/a



Sinhgad College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity to adrenergic alpha1B receptor (unknown origin)


Bioorg Med Chem 16: 4759-800 (2008)


Article DOI: 10.1016/j.bmc.2008.02.091
BindingDB Entry DOI: 10.7270/Q2DV1JPX
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Rattus norvegicus)
BDBM50213693
PNG
((3S,5S,8R,9S,10S,13R,14R,17R)-5,13-dimethyl-17-((R...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(CC3CO3)[C@@H]3CC[C@@]4(C)C[C@@H](O)CC[C@]4(O)[C@H]3CC[C@]12C |w:13.12|
Show InChI InChI=1S/C30H52O3/c1-20(2)7-6-8-21(3)24-12-15-29(18-23-19-33-23)25-10-13-27(4)17-22(31)9-16-30(27,32)26(25)11-14-28(24,29)5/h20-26,31-32H,6-19H2,1-5H3/t21-,22+,23?,24-,25-,26+,27+,28-,29-,30+/m1/s1
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600n/an/an/an/an/an/an/an/a



Sinhgad College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of rat liver LDM


Bioorg Med Chem 15: 4674-99 (2007)


Article DOI: 10.1016/j.bmc.2007.04.031
BindingDB Entry DOI: 10.7270/Q24J0FZ9
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens (Human))
BDBM50066683
PNG
((S)-2-((R)-8-(2,4-dichlorophenyl)-2-hydroxyoctyl)-...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1Cl)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C18H24Cl2O6/c19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14(21)10-18(26,17(24)25)11-16(22)23/h7-9,14,21,26H,1-6,10-11H2,(H,22,23)(H,24,25)/t14-,18+/m1/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Sinhgad College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of human ATP citrate lyase


Bioorg Med Chem 15: 4674-99 (2007)


Article DOI: 10.1016/j.bmc.2007.04.031
BindingDB Entry DOI: 10.7270/Q24J0FZ9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50029257
PNG
((3-((4-(2-isopropoxyphenyl)piperazin-1-yl)methyl)p...)
Show SMILES CC(C)Oc1ccccc1N1CCN(Cc2cccc(c2)C(=O)N2CCCCC2)CC1
Show InChI InChI=1S/C26H35N3O2/c1-21(2)31-25-12-5-4-11-24(25)28-17-15-27(16-18-28)20-22-9-8-10-23(19-22)26(30)29-13-6-3-7-14-29/h4-5,8-12,19,21H,3,6-7,13-18,20H2,1-2H3
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2.88E+3n/an/an/an/an/an/an/an/a



Sinhgad College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1B (unknown origin)


Bioorg Med Chem 16: 4759-800 (2008)


Article DOI: 10.1016/j.bmc.2008.02.091
BindingDB Entry DOI: 10.7270/Q2DV1JPX
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50365267
PNG
(CHEMBL1958349)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)Oc1ccc(CCO)cc1
Show InChI InChI=1S/C21H26O3/c1-15(2)14-18-4-8-19(9-5-18)16(3)21(23)24-20-10-6-17(7-11-20)12-13-22/h4-11,15-16,22H,12-14H2,1-3H3
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n/an/a 0.200n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


J Med Chem 55: 688-96 (2012)


Article DOI: 10.1021/jm200973j
BindingDB Entry DOI: 10.7270/Q2HM58Z7
More data for this
Ligand-Target Pair
Lanosterol synthase


(Candida albicans (strain SC5314 / ATCC MYA-2876) (...)
BDBM50055641
PNG
(2,2-dimethyl-3-((3E,7E,11E)-3,7,12-trimethyl-14-(6...)
Show SMILES [#6]-[#6](-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])-[#16]-[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]-[#6]1-[#8]C1([#6])[#6]
Show InChI InChI=1S/C29H50OS/c1-23(2)13-11-18-27(6)31-22-21-26(5)15-10-9-14-24(3)16-12-17-25(4)19-20-28-29(7,8)30-28/h13-15,17,27-28H,9-12,16,18-22H2,1-8H3/b24-14+,25-17+,26-15+
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n/an/a 0.220n/an/an/an/an/an/a



Sinhgad College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans OSC


Bioorg Med Chem 15: 4674-99 (2007)


Article DOI: 10.1016/j.bmc.2007.04.031
BindingDB Entry DOI: 10.7270/Q24J0FZ9
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 8.5n/an/an/an/an/an/a



University of Hacettepe

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by fluorescence assay


Bioorg Med Chem 20: 2912-22 (2012)


Article DOI: 10.1016/j.bmc.2012.03.021
BindingDB Entry DOI: 10.7270/Q2F76DKX
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50397360
PNG
(CHEMBL2170177 | US10188756, Compound CN110)
Show SMILES COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1
Show InChI InChI=1S/C17H16N2O3/c1-22-15-6-2-12(3-7-15)11-19-9-8-13-4-5-14(10-16(13)19)17(20)18-21/h2-10,21H,11H2,1H3,(H,18,20)
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n/an/a 10n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 4826-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.060
BindingDB Entry DOI: 10.7270/Q2HX1F7G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50380399
PNG
(CHEMBL2018302 | Tubastatin A | US10227295, Compoun...)
Show SMILES CN1CCc2c(C1)c1ccccc1n2Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
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n/an/a 15n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin)


Bioorg Med Chem Lett 24: 4826-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.060
BindingDB Entry DOI: 10.7270/Q2HX1F7G
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50094519
PNG
((R)-1,1,1-Trifluoro-3-{(3-phenoxy-phenyl)-[3-(1,1,...)
Show SMILES O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
Show InChI InChI=1S/C24H20F7NO3/c25-22(26)24(30,31)35-20-11-4-6-16(12-20)14-32(15-21(33)23(27,28)29)17-7-5-10-19(13-17)34-18-8-2-1-3-9-18/h1-13,21-22,33H,14-15H2/t21-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Sinhgad College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of CETP assessed as transfer of [3H]cholesterol esters from HDL to LDL


Bioorg Med Chem 15: 4674-99 (2007)


Article DOI: 10.1016/j.bmc.2007.04.031
BindingDB Entry DOI: 10.7270/Q24J0FZ9
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50365266
PNG
(CHEMBL1958348)
Show SMILES CC(=O)Oc1ccccc1C(=O)Oc1ccc(CCO)cc1
Show InChI InChI=1S/C17H16O5/c1-12(19)21-16-5-3-2-4-15(16)17(20)22-14-8-6-13(7-9-14)10-11-18/h2-9,18H,10-11H2,1H3
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n/an/a 30n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


J Med Chem 55: 688-96 (2012)


Article DOI: 10.1021/jm200973j
BindingDB Entry DOI: 10.7270/Q2HM58Z7
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50029600
PNG
(5-Bromo-2-(4-fluoro-phenyl)-3-(4-methanesulfonyl-p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1
Show InChI InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
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n/an/a 40n/an/an/an/an/an/a



University of Hacettepe

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2912-22 (2012)


Article DOI: 10.1016/j.bmc.2012.03.021
BindingDB Entry DOI: 10.7270/Q2F76DKX
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50029600
PNG
(5-Bromo-2-(4-fluoro-phenyl)-3-(4-methanesulfonyl-p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1
Show InChI InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
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n/an/a 41.6n/an/an/an/an/an/a



University of Hacettepe

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by fluorescence assay


Bioorg Med Chem 20: 2912-22 (2012)


Article DOI: 10.1016/j.bmc.2012.03.021
BindingDB Entry DOI: 10.7270/Q2F76DKX
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50213696
PNG
(3-((3E,7E)-11-((E)-4,8-dimethylnona-4,7-dienylthio...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]\[#6]=[#6](/[#6])-[#6]-[#6]-[#6]-[#16]-[#6]-[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]-[#6]1-[#8]C1([#6])[#6] |w:25.24|
Show InChI InChI=1S/C28H48OS/c1-23(2)13-10-15-25(4)18-12-22-30-21-9-8-14-24(3)16-11-17-26(5)19-20-27-28(6,7)29-27/h13-15,17,27H,8-12,16,18-22H2,1-7H3/b24-14+,25-15+,26-17+
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n/an/a 50n/an/an/an/an/an/a



Sinhgad College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of rat OSC


Bioorg Med Chem 15: 4674-99 (2007)


Article DOI: 10.1016/j.bmc.2007.04.031
BindingDB Entry DOI: 10.7270/Q24J0FZ9
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50055641
PNG
(2,2-dimethyl-3-((3E,7E,11E)-3,7,12-trimethyl-14-(6...)
Show SMILES [#6]-[#6](-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])-[#16]-[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]-[#6]1-[#8]C1([#6])[#6]
Show InChI InChI=1S/C29H50OS/c1-23(2)13-11-18-27(6)31-22-21-26(5)15-10-9-14-24(3)16-12-17-25(4)19-20-28-29(7,8)30-28/h13-15,17,27-28H,9-12,16,18-22H2,1-8H3/b24-14+,25-17+,26-15+
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n/an/a 50n/an/an/an/an/an/a



Sinhgad College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of rat OSC


Bioorg Med Chem 15: 4674-99 (2007)


Article DOI: 10.1016/j.bmc.2007.04.031
BindingDB Entry DOI: 10.7270/Q24J0FZ9
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50213692
PNG
(2,2-dimethyl-3-((E)-3-methyl-7-((3E,8E)-4,8,12-tri...)
Show SMILES [#6]-[#6](-[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]-[#6]1-[#8]C1([#6])[#6])-[#16]-[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]-[#6]\[#6](-[#6])=[#6]\[#6]\[#6]=[#6](\[#6])-[#6] |w:9.8,1.0|
Show InChI InChI=1S/C29H50OS/c1-23(2)13-9-14-24(3)15-10-16-25(4)18-12-22-31-27(6)19-11-17-26(5)20-21-28-29(7,8)30-28/h13-14,17-18,27-28H,9-12,15-16,19-22H2,1-8H3/b24-14+,25-18+,26-17+
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n/an/a 50n/an/an/an/an/an/a



Sinhgad College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of rat OSC


Bioorg Med Chem 15: 4674-99 (2007)


Article DOI: 10.1016/j.bmc.2007.04.031
BindingDB Entry DOI: 10.7270/Q24J0FZ9
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 100n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


J Med Chem 55: 688-96 (2012)


Article DOI: 10.1021/jm200973j
BindingDB Entry DOI: 10.7270/Q2HM58Z7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM22360
PNG
(2-(acetyloxy)benzoate | 2-(acetyloxy)benzoic acid ...)
Show SMILES CC(=O)Oc1ccccc1C(O)=O
Show InChI InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
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n/an/a 300n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


J Med Chem 55: 688-96 (2012)


Article DOI: 10.1021/jm200973j
BindingDB Entry DOI: 10.7270/Q2HM58Z7
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50189885
PNG
(ROHITUKINE | Rohitukine)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(C)cc2=O |r|
Show InChI InChI=1/C16H19NO5/c1-8-5-10(18)15-12(20)6-11(19)14(16(15)22-8)9-3-4-17(2)7-13(9)21/h5-6,9,13,19-21H,3-4,7H2,1-2H3/t9-,13+/s2
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n/an/a 300n/an/an/an/an/an/a



India; Academy of Scientific& Innovative Research (AcSIR)

Curated by ChEMBL


Assay Description
Inhibition of human Cdk9/T1 using YSPTSPSYSPTSPSYSPTSPKKK peptide as substrate after 30 mins by 33P-ATP filter-binding assay


Bioorg Med Chem Lett 26: 3457-63 (2016)


BindingDB Entry DOI: 10.7270/Q2M90BMH
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50365266
PNG
(CHEMBL1958348)
Show SMILES CC(=O)Oc1ccccc1C(=O)Oc1ccc(CCO)cc1
Show InChI InChI=1S/C17H16O5/c1-12(19)21-16-5-3-2-4-15(16)17(20)22-14-8-6-13(7-9-14)10-11-18/h2-9,18H,10-11H2,1H3
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n/an/a 380n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


J Med Chem 55: 688-96 (2012)


Article DOI: 10.1021/jm200973j
BindingDB Entry DOI: 10.7270/Q2HM58Z7
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50058028
PNG
(CHEMBL3330297)
Show SMILES NCC(O)C(F)(F)F
Show InChI InChI=1/C3H6F3NO/c4-3(5,6)2(8)1-7/h2,8H,1,7H2
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n/an/a 600n/an/an/an/an/an/a



Banasthali University

Curated by ChEMBL


Assay Description
Inhibition of CETP-mediated [3H]-CE from HDL to LDL in human plasma


Eur J Med Chem 85: 535-68 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.013
BindingDB Entry DOI: 10.7270/Q2KP83V8
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50094519
PNG
((R)-1,1,1-Trifluoro-3-{(3-phenoxy-phenyl)-[3-(1,1,...)
Show SMILES O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
Show InChI InChI=1S/C24H20F7NO3/c25-22(26)24(30,31)35-20-11-4-6-16(12-20)14-32(15-21(33)23(27,28)29)17-7-5-10-19(13-17)34-18-8-2-1-3-9-18/h1-13,21-22,33H,14-15H2/t21-/m1/s1
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n/an/a 600n/an/an/an/an/an/a



Sinhgad College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of human CETP assessed as transfer of [3H]cholesterol esters from HDL to LDL in humna plasma


Bioorg Med Chem 15: 4674-99 (2007)


Article DOI: 10.1016/j.bmc.2007.04.031
BindingDB Entry DOI: 10.7270/Q24J0FZ9
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50213691
PNG
(1-((5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-octahydrois...)
Show SMILES CCCCCCCCCCCCC(=O)N1CCC2[C@H](C)[C@@H](O)CC[C@]2(C)C1 |w:17.16|
Show InChI InChI=1S/C24H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-23(27)25-18-16-21-20(2)22(26)15-17-24(21,3)19-25/h20-22,26H,4-19H2,1-3H3/t20-,21?,22-,24+/m0/s1
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n/an/a 700n/an/an/an/an/an/a



Sinhgad College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of rat OSC


Bioorg Med Chem 15: 4674-99 (2007)


Article DOI: 10.1016/j.bmc.2007.04.031
BindingDB Entry DOI: 10.7270/Q24J0FZ9
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50380399
PNG
(CHEMBL2018302 | Tubastatin A | US10227295, Compoun...)
Show SMILES CN1CCc2c(C1)c1ccccc1n2Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
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n/an/a 854n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin)


Bioorg Med Chem Lett 24: 4826-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.060
BindingDB Entry DOI: 10.7270/Q2HX1F7G
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50381251
PNG
(CHEMBL2018668)
Show SMILES CCn1c(Cn2nc(Cc3ccccc3)c3onc(C)c3c2=O)n[nH]c1=S
Show InChI InChI=1S/C18H18N6O2S/c1-3-23-14(19-20-18(23)27)10-24-17(25)15-11(2)22-26-16(15)13(21-24)9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,20,27)
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n/an/a 900n/an/an/an/an/an/a



University of Hacettepe

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by fluorescence assay


Bioorg Med Chem 20: 2912-22 (2012)


Article DOI: 10.1016/j.bmc.2012.03.021
BindingDB Entry DOI: 10.7270/Q2F76DKX
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


J Med Chem 55: 688-96 (2012)


Article DOI: 10.1021/jm200973j
BindingDB Entry DOI: 10.7270/Q2HM58Z7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM50381256
PNG
(CHEMBL2018673)
Show SMILES COc1ccc(Cc2nn(Cc3n[nH]c(=S)n3C)c(=O)c3c(C)noc23)cc1
Show InChI InChI=1S/C18H18N6O3S/c1-10-15-16(27-22-10)13(8-11-4-6-12(26-3)7-5-11)21-24(17(15)25)9-14-19-20-18(28)23(14)2/h4-7H,8-9H2,1-3H3,(H,20,28)
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n/an/a 2.10E+3n/an/an/an/an/an/a



University of Hacettepe

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2912-22 (2012)


Article DOI: 10.1016/j.bmc.2012.03.021
BindingDB Entry DOI: 10.7270/Q2F76DKX
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50381257
PNG
(CHEMBL2018674)
Show SMILES CCn1c(Cn2nc(Cc3ccc(OC)cc3)c3onc(C)c3c2=O)n[nH]c1=S
Show InChI InChI=1S/C19H20N6O3S/c1-4-24-15(20-21-19(24)29)10-25-18(26)16-11(2)23-28-17(16)14(22-25)9-12-5-7-13(27-3)8-6-12/h5-8H,4,9-10H2,1-3H3,(H,21,29)
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n/an/a 2.20E+3n/an/an/an/an/an/a



University of Hacettepe

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2912-22 (2012)


Article DOI: 10.1016/j.bmc.2012.03.021
BindingDB Entry DOI: 10.7270/Q2F76DKX
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 2.31E+3n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human LNCAP cells assessed as tubulin acetylation by Western blot analysis


Bioorg Med Chem Lett 24: 4826-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.060
BindingDB Entry DOI: 10.7270/Q2HX1F7G
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM22360
PNG
(2-(acetyloxy)benzoate | 2-(acetyloxy)benzoic acid ...)
Show SMILES CC(=O)Oc1ccccc1C(O)=O
Show InChI InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


J Med Chem 55: 688-96 (2012)


Article DOI: 10.1021/jm200973j
BindingDB Entry DOI: 10.7270/Q2HM58Z7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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n/an/a 2.90E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


J Med Chem 55: 688-96 (2012)


Article DOI: 10.1021/jm200973j
BindingDB Entry DOI: 10.7270/Q2HM58Z7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50397360
PNG
(CHEMBL2170177 | US10188756, Compound CN110)
Show SMILES COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1
Show InChI InChI=1S/C17H16N2O3/c1-22-15-6-2-12(3-7-15)11-19-9-8-13-4-5-14(10-16(13)19)17(20)18-21/h2-10,21H,11H2,1H3,(H,18,20)
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n/an/a 2.90E+3n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 4826-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.060
BindingDB Entry DOI: 10.7270/Q2HX1F7G
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50365268
PNG
(CHEMBL1958350)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)Oc3ccc(CCO)cc3)c2c1
Show InChI InChI=1S/C27H24ClNO5/c1-17-23(16-26(31)34-21-9-3-18(4-10-21)13-14-30)24-15-22(33-2)11-12-25(24)29(17)27(32)19-5-7-20(28)8-6-19/h3-12,15,30H,13-14,16H2,1-2H3
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n/an/a 4.60E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


J Med Chem 55: 688-96 (2012)


Article DOI: 10.1021/jm200973j
BindingDB Entry DOI: 10.7270/Q2HM58Z7
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50381253
PNG
(CHEMBL2018670)
Show SMILES Cc1noc2c(Cc3ccc(cc3)[N+]([O-])=O)nn(Cc3n[nH]c(=S)n3C)c(=O)c12
Show InChI InChI=1S/C17H15N7O4S/c1-9-14-15(28-21-9)12(7-10-3-5-11(6-4-10)24(26)27)20-23(16(14)25)8-13-18-19-17(29)22(13)2/h3-6H,7-8H2,1-2H3,(H,19,29)
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n/an/a 4.60E+3n/an/an/an/an/an/a



University of Hacettepe

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2912-22 (2012)


Article DOI: 10.1016/j.bmc.2012.03.021
BindingDB Entry DOI: 10.7270/Q2F76DKX
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50381250
PNG
(CHEMBL2018667)
Show SMILES Cc1noc2c(Cc3ccccc3)nn(Cc3n[nH]c(=S)n3C)c(=O)c12
Show InChI InChI=1S/C17H16N6O2S/c1-10-14-15(25-21-10)12(8-11-6-4-3-5-7-11)20-23(16(14)24)9-13-18-19-17(26)22(13)2/h3-7H,8-9H2,1-2H3,(H,19,26)
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n/an/a 5.50E+3n/an/an/an/an/an/a



University of Hacettepe

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2912-22 (2012)


Article DOI: 10.1016/j.bmc.2012.03.021
BindingDB Entry DOI: 10.7270/Q2F76DKX
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 5.70E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


J Med Chem 55: 688-96 (2012)


Article DOI: 10.1021/jm200973j
BindingDB Entry DOI: 10.7270/Q2HM58Z7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM50381244
PNG
(CHEMBL2018565)
Show SMILES CNc1nnc(Cn2nc(Cc3ccc(cc3)[N+]([O-])=O)c3onc(C)c3c2=O)s1
Show InChI InChI=1S/C17H15N7O4S/c1-9-14-15(28-22-9)12(7-10-3-5-11(6-4-10)24(26)27)21-23(16(14)25)8-13-19-20-17(18-2)29-13/h3-6H,7-8H2,1-2H3,(H,18,20)
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of Hacettepe

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2912-22 (2012)


Article DOI: 10.1016/j.bmc.2012.03.021
BindingDB Entry DOI: 10.7270/Q2F76DKX
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50381251
PNG
(CHEMBL2018668)
Show SMILES CCn1c(Cn2nc(Cc3ccccc3)c3onc(C)c3c2=O)n[nH]c1=S
Show InChI InChI=1S/C18H18N6O2S/c1-3-23-14(19-20-18(23)27)10-24-17(25)15-11(2)22-26-16(15)13(21-24)9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,20,27)
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n/an/a 6.10E+3n/an/an/an/an/an/a



University of Hacettepe

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2912-22 (2012)


Article DOI: 10.1016/j.bmc.2012.03.021
BindingDB Entry DOI: 10.7270/Q2F76DKX
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50155759
PNG
(CHEMBL3781453)
Show SMILES [H][C@@]12CCC(=C)[C@H](CC[C@H](C)CCO)[C@@]1(C)CCC[C@]2(C)NC(N)=O |r|
Show InChI InChI=1/C20H36N2O2/c1-14(10-13-23)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)22-18(21)24/h14,16-17,23H,2,5-13H2,1,3-4H3,(H3,21,22,24)/t14-,16-,17+,19+,20-/s2
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n/an/a 6.30E+3n/an/an/an/an/an/a



University of Lucknow

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP-1B using IR5 insulin receptor residues as substrate after 30 mins by malachite green assay


Bioorg Med Chem Lett 26: 1988-92 (2016)


BindingDB Entry DOI: 10.7270/Q2514147
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50381250
PNG
(CHEMBL2018667)
Show SMILES Cc1noc2c(Cc3ccccc3)nn(Cc3n[nH]c(=S)n3C)c(=O)c12
Show InChI InChI=1S/C17H16N6O2S/c1-10-14-15(25-21-10)12(8-11-6-4-3-5-7-11)20-23(16(14)24)9-13-18-19-17(26)22(13)2/h3-7H,8-9H2,1-2H3,(H,19,26)
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n/an/a 6.40E+3n/an/an/an/an/an/a



University of Hacettepe

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by fluorescence assay


Bioorg Med Chem 20: 2912-22 (2012)


Article DOI: 10.1016/j.bmc.2012.03.021
BindingDB Entry DOI: 10.7270/Q2F76DKX
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50365267
PNG
(CHEMBL1958349)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)Oc1ccc(CCO)cc1
Show InChI InChI=1S/C21H26O3/c1-15(2)14-18-4-8-19(9-5-18)16(3)21(23)24-20-10-6-17(7-11-20)12-13-22/h4-11,15-16,22H,12-14H2,1-3H3
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n/an/a 6.44E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


J Med Chem 55: 688-96 (2012)


Article DOI: 10.1021/jm200973j
BindingDB Entry DOI: 10.7270/Q2HM58Z7
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50155760
PNG
(CHEMBL3780639)
Show SMILES [H][C@@]12CCC(=C)[C@H](CC[C@H](C)CNC(N)=O)[C@@]1(C)CCC[C@]2(C)NC(N)=O |r|
Show InChI InChI=1/C20H36N4O2/c1-13(12-23-17(21)25)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)24-18(22)26/h13,15-16H,2,5-12H2,1,3-4H3,(H3,21,23,25)(H3,22,24,26)/t13-,15-,16+,19+,20-/s2
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n/an/a 6.80E+3n/an/an/an/an/an/a



University of Lucknow

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP-1B using IR5 insulin receptor residues as substrate after 30 mins by malachite green assay


Bioorg Med Chem Lett 26: 1988-92 (2016)


BindingDB Entry DOI: 10.7270/Q2514147
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50155761
PNG
(CHEMBL3782051)
Show SMILES [H][C@@]12CCC(=C)[C@H](CC[C@H](C)C\C=N\OC(C)=O)[C@@]1(C)CCC[C@]2(C)NC(N)=O |r|
Show InChI InChI=1/C22H37N3O3/c1-15(11-14-24-28-17(3)26)7-9-18-16(2)8-10-19-21(18,4)12-6-13-22(19,5)25-20(23)27/h14-15,18-19H,2,6-13H2,1,3-5H3,(H3,23,25,27)/b24-14+/t15-,18-,19+,21+,22-/s2
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n/an/a 7.00E+3n/an/an/an/an/an/a



University of Lucknow

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP-1B using IR5 insulin receptor residues as substrate after 30 mins by malachite green assay


Bioorg Med Chem Lett 26: 1988-92 (2016)


BindingDB Entry DOI: 10.7270/Q2514147
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50189885
PNG
(ROHITUKINE | Rohitukine)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(C)cc2=O |r|
Show InChI InChI=1/C16H19NO5/c1-8-5-10(18)15-12(20)6-11(19)14(16(15)22-8)9-3-4-17(2)7-13(9)21/h5-6,9,13,19-21H,3-4,7H2,1-2H3/t9-,13+/s2
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n/an/a 7.30E+3n/an/an/an/an/an/a



India; Academy of Scientific& Innovative Research (AcSIR)

Curated by ChEMBL


Assay Description
Inhibition of human Cdk2/cyclin A using histone H1 substrate after 30 mins by 33P-ATP filter-binding assay


Bioorg Med Chem Lett 26: 3457-63 (2016)


BindingDB Entry DOI: 10.7270/Q2M90BMH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50430975
PNG
(CHEMBL2337867)
Show SMILES Cc1ccccc1-c1ccc(Cn2cccc(O)c2=S)cc1
Show InChI InChI=1S/C19H17NOS/c1-14-5-2-3-6-17(14)16-10-8-15(9-11-16)13-20-12-4-7-18(21)19(20)22/h2-12,21H,13H2,1H3
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n/an/a 7.75E+3n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human LNCAP cells assessed as tubulin acetylation by Western blot analysis


Bioorg Med Chem Lett 24: 4826-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.060
BindingDB Entry DOI: 10.7270/Q2HX1F7G
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50155762
PNG
(CHEMBL3781672)
Show SMILES [H][C@@]12CCC(=C)[C@H](CC[C@H](C)C\C=N\O)[C@@]1(C)CCC[C@]2(C)NC(N)=O |r|
Show InChI InChI=1/C20H35N3O2/c1-14(10-13-22-25)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)23-18(21)24/h13-14,16-17,25H,2,5-12H2,1,3-4H3,(H3,21,23,24)/b22-13+/t14-,16-,17+,19+,20-/s2
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n/an/a 7.80E+3n/an/an/an/an/an/a



University of Lucknow

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP-1B using IR5 insulin receptor residues as substrate after 30 mins by malachite green assay


Bioorg Med Chem Lett 26: 1988-92 (2016)


BindingDB Entry DOI: 10.7270/Q2514147
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50155758
PNG
(IMBRICATOLIC ACID | Imbricatolic Acid)
Show SMILES [H][C@@]12CCC(=C)[C@H](CC[C@H](C)CCO)[C@@]1(C)CCC[C@]2(C)C(O)=O |r|
Show InChI InChI=1/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/t14-,16-,17+,19+,20-/s2
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n/an/a 8.80E+3n/an/an/an/an/an/a



University of Lucknow

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP-1B using IR5 insulin receptor residues as substrate after 30 mins by malachite green assay


Bioorg Med Chem Lett 26: 1988-92 (2016)


BindingDB Entry DOI: 10.7270/Q2514147
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50381254
PNG
(CHEMBL2018671)
Show SMILES CCn1c(Cn2nc(Cc3ccc(cc3)[N+]([O-])=O)c3onc(C)c3c2=O)n[nH]c1=S
Show InChI InChI=1S/C18H17N7O4S/c1-3-23-14(19-20-18(23)30)9-24-17(26)15-10(2)22-29-16(15)13(21-24)8-11-4-6-12(7-5-11)25(27)28/h4-7H,3,8-9H2,1-2H3,(H,20,30)
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n/an/a 9.20E+3n/an/an/an/an/an/a



University of Hacettepe

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by fluorescence assay


Bioorg Med Chem 20: 2912-22 (2012)


Article DOI: 10.1016/j.bmc.2012.03.021
BindingDB Entry DOI: 10.7270/Q2F76DKX
More data for this
Ligand-Target Pair
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