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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 494.0
BDBM50012957
Purchase
Wt: 231.2
BDBM50062397
Wt: 375.4
BDBM50409906
Wt: 408.8
BDBM50409907
Wt: 395.8
BDBM50409908
Wt: 374.4
BDBM50409909
Wt: 420.5
BDBM50409910
Wt: 328.7
BDBM50409911
Wt: 531.0
BDBM50409912
Wt: 420.5
BDBM50409913
Wt: 408.8
BDBM50409914
Purchase
Wt: 374.4
BDBM50409915
Wt: 366.4
BDBM50409916
Wt: 531.0
BDBM50409917

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 45 hits in this display   
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
Potassium channel, inwardly rectifying, subfamily J, member 11/Sulfonylurea receptor 2


(Homo sapiens-HUMAN)
BDBM50062397
PNG
(3N-cyanoimino(tert-pentylamino)methyl-3-pyridinami...)
Show SMILES CCC(C)(C)NC(NC#N)=Nc1cccnc1
Show InChI InChI=1S/C12H17N5/c1-4-12(2,3)17-11(15-9-13)16-10-6-5-7-14-8-10/h5-8H,4H2,1-3H3,(H2,15,16,17)
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27n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined by displacement of [3H]-P1075 from its binding sites in canine cardiac membranes


J Med Chem 41: 271-5 (1998)


Article DOI: 10.1021/jm970762d
BindingDB Entry DOI: 10.7270/Q2FN159P
More data for this
Ligand-Target Pair
Potassium channel, inwardly rectifying, subfamily J, member 11/Sulfonylurea receptor 2


(Homo sapiens-HUMAN)
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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130n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined by displacement of [3H]-P1075 from its binding sites in canine cardiac membranes


J Med Chem 41: 271-5 (1998)


Article DOI: 10.1021/jm970762d
BindingDB Entry DOI: 10.7270/Q2FN159P
More data for this
Ligand-Target Pair
Solute carrier family 22 member 6


(Rattus norvegicus)
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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1.60E+3n/an/an/an/an/an/an/an/a



Kyoto University Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PAH uptake in Xenopus laevis oocytes


Eur J Pharmacol 398: 193-7 (2000)


Article DOI: 10.1016/s0014-2999(00)00324-1
BindingDB Entry DOI: 10.7270/Q24Q7W83
More data for this
Ligand-Target Pair
CDGSH iron-sulfur domain-containing protein 1


(Homo sapiens)
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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1.67E+3n/an/an/an/an/an/an/an/a



West Virginia University

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichi...


Bioorg Med Chem Lett 26: 5350-5353 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.009
BindingDB Entry DOI: 10.7270/Q2ZP483C
More data for this
Ligand-Target Pair
Bile salt export pump


(Rattus norvegicus)
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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6.10E+3n/an/an/an/an/an/an/an/a



University Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Taurocholate uptake in membrane vesicles from Bsep-expressing Sf9 cells


Gastroenterology 118: 422-30 (2000)


Article DOI: 10.1016/s0016-5085(00)70224-1
BindingDB Entry DOI: 10.7270/Q2X34ZR0
More data for this
Ligand-Target Pair
Potassium channel, inwardly rectifying, subfamily J, member 11/Sulfonylurea receptor 1


(Homo sapiens-HUMAN)
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/a 4.30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human SUR1/Kir6.2 expressed in CHO cells


J Med Chem 44: 1627-53 (2001)


Article DOI: 10.1021/jm000484+
BindingDB Entry DOI: 10.7270/Q218376D
More data for this
Ligand-Target Pair
Potassium channel, inwardly rectifying, subfamily J, member 11/Sulfonylurea receptor 2


(Homo sapiens-HUMAN)
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/a 220n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human SUR2A/Kir6.2 expressed in Xenopus oocytes


J Med Chem 44: 1627-53 (2001)


Article DOI: 10.1021/jm000484+
BindingDB Entry DOI: 10.7270/Q218376D
More data for this
Ligand-Target Pair
ATP synthase subunit gamma, mitochondrial


(Bos taurus)
BDBM50409907
PNG
(CHEMBL11859)
Show SMILES CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N(Cc1ncc[nH]1)c1ccc(Cl)cc1)C#N
Show InChI InChI=1S/C22H21ClN4O2/c1-22(2)21(28)20(17-11-14(12-24)3-8-18(17)29-22)27(13-19-25-9-10-26-19)16-6-4-15(23)5-7-16/h3-11,20-21,28H,13H2,1-2H3,(H,25,26)/t20-,21+/m1/s1
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n/an/a 240n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration towards rat mitochondrial F1F0 ATP hydrolase using a pyruvate kinase / lactate dehydrogenase system


J Med Chem 47: 1081-4 (2004)


Article DOI: 10.1021/jm030291x
BindingDB Entry DOI: 10.7270/Q23779XF
More data for this
Ligand-Target Pair
ATP synthase subunit gamma, mitochondrial


(Bos taurus)
BDBM50409912
PNG
(CHEMBL11502)
Show SMILES CC1(C)Oc2ccc(cc2[C@@H]([C@H]1O)N(Cc1ncc[nH]1)c1ccc(Cl)cc1)S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C26H31ClN4O4S/c1-26(2)25(32)24(31(17-23-28-12-13-29-23)19-8-6-18(27)7-9-19)21-16-20(10-11-22(21)35-26)36(33,34)30-14-4-3-5-15-30/h6-13,16,24-25,32H,3-5,14-15,17H2,1-2H3,(H,28,29)/t24-,25+/m0/s1
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n/an/a 480n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration towards rat mitochondrial F1F0 ATP hydrolase using a pyruvate kinase / lactate dehydrogenase system


J Med Chem 47: 1081-4 (2004)


Article DOI: 10.1021/jm030291x
BindingDB Entry DOI: 10.7270/Q23779XF
More data for this
Ligand-Target Pair
ATP synthase subunit gamma, mitochondrial


(Bos taurus)
BDBM50409914
PNG
(BMS-191095)
Show SMILES CC1(C)Oc2ccc(cc2[C@@H]([C@H]1O)N(Cc1ncc[nH]1)c1ccc(Cl)cc1)C#N
Show InChI InChI=1S/C22H21ClN4O2/c1-22(2)21(28)20(17-11-14(12-24)3-8-18(17)29-22)27(13-19-25-9-10-26-19)16-6-4-15(23)5-7-16/h3-11,20-21,28H,13H2,1-2H3,(H,25,26)/t20-,21+/m0/s1
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n/an/a 480n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration towards rat mitochondrial F1F0 ATP hydrolase using a pyruvate kinase / lactate dehydrogenase system


J Med Chem 47: 1081-4 (2004)


Article DOI: 10.1021/jm030291x
BindingDB Entry DOI: 10.7270/Q23779XF
More data for this
Ligand-Target Pair
ATP synthase subunit gamma, mitochondrial


(Bos taurus)
BDBM50409917
PNG
(CHEMBL273271)
Show SMILES CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N(Cc1ncc[nH]1)c1ccc(Cl)cc1)S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C26H31ClN4O4S/c1-26(2)25(32)24(31(17-23-28-12-13-29-23)19-8-6-18(27)7-9-19)21-16-20(10-11-22(21)35-26)36(33,34)30-14-4-3-5-15-30/h6-13,16,24-25,32H,3-5,14-15,17H2,1-2H3,(H,28,29)/t24-,25+/m1/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration towards rat mitochondrial F1F0 ATP hydrolase using a pyruvate kinase / lactate dehydrogenase system


J Med Chem 47: 1081-4 (2004)


Article DOI: 10.1021/jm030291x
BindingDB Entry DOI: 10.7270/Q23779XF
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using estradiol-17beta-glucuronide substrate


Drug Metab Dispos 40: 1641-8 (2012)


Article DOI: 10.1124/dmd.111.042382
BindingDB Entry DOI: 10.7270/Q2ZW1NN1
More data for this
Ligand-Target Pair
ATP synthase subunit gamma, mitochondrial


(Bos taurus)
BDBM50409915
PNG
(CHEMBL428891)
Show SMILES CC1(C)Oc2ccc(cc2[C@@H]([C@H]1O)N(Cc1ncc[nH]1)c1ccccc1)C#N
Show InChI InChI=1S/C22H22N4O2/c1-22(2)21(27)20(17-12-15(13-23)8-9-18(17)28-22)26(14-19-24-10-11-25-19)16-6-4-3-5-7-16/h3-12,20-21,27H,14H2,1-2H3,(H,24,25)/t20-,21+/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration towards rat mitochondrial F1F0 ATP hydrolase using a pyruvate kinase / lactate dehydrogenase system


J Med Chem 47: 1081-4 (2004)


Article DOI: 10.1021/jm030291x
BindingDB Entry DOI: 10.7270/Q23779XF
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/a 2.20E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using pitavastatin substrate


Drug Metab Dispos 40: 1641-8 (2012)


Article DOI: 10.1124/dmd.111.042382
BindingDB Entry DOI: 10.7270/Q2ZW1NN1
More data for this
Ligand-Target Pair
Bile salt export pump


(Rattus norvegicus)
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/a 2.80E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate up...


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
More data for this
Ligand-Target Pair
ATP synthase subunit gamma, mitochondrial


(Bos taurus)
BDBM50409909
PNG
(CHEMBL273900)
Show SMILES CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N(Cc1ncc[nH]1)c1ccccc1)C#N
Show InChI InChI=1S/C22H22N4O2/c1-22(2)21(27)20(17-12-15(13-23)8-9-18(17)28-22)26(14-19-24-10-11-25-19)16-6-4-3-5-7-16/h3-12,20-21,27H,14H2,1-2H3,(H,24,25)/t20-,21+/m1/s1
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n/an/a 4.20E+3n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration towards rat mitochondrial F1F0 ATP hydrolase using a pyruvate kinase / lactate dehydrogenase system


J Med Chem 47: 1081-4 (2004)


Article DOI: 10.1021/jm030291x
BindingDB Entry DOI: 10.7270/Q23779XF
More data for this
Ligand-Target Pair
Bile salt export pump (BSEP)


(Homo sapiens (Human))
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/a 5.30E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
More data for this
Ligand-Target Pair
Bile salt export pump


(Rattus norvegicus)
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/a 8.60E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Taurocholate uptake (Taurocholate: 1 uM) in liver canalicular membrane vesicle from male rat


Toxicology 167: 83-98 (2001)


Article DOI: 10.1016/s0300-483x(01)00460-7
BindingDB Entry DOI: 10.7270/Q2HT2QKM
More data for this
Ligand-Target Pair
NLRP3 protein


(Homo sapiens)
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/a 1.20E+4n/an/an/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of NLRP3 in LPS activated human monocytes after 30 mins by ELISA analysis in presence of ATP


J Med Chem 59: 1691-710 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01091
BindingDB Entry DOI: 10.7270/Q2416ZZM
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/a 1.50E+4n/an/an/an/an/an/a



University Joseph Fourier-Grenoble 1/CNRS

Curated by ChEMBL


Assay Description
Inhibition of wild type CFTR expressed in CHO cells by [125I]iodide efflux assay


Eur J Med Chem 46: 1935-41 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.037
BindingDB Entry DOI: 10.7270/Q23R0T6R
More data for this
Ligand-Target Pair
Bile salt export pump


(Rattus norvegicus)
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/a 1.57E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Taurocholate uptake (Taurocholate: 1 uM) in liver canalicular membrane vesicle from female rat


Toxicology 167: 83-98 (2001)


Article DOI: 10.1016/s0300-483x(01)00460-7
BindingDB Entry DOI: 10.7270/Q2HT2QKM
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using estrone-3-sulfate substrate


Drug Metab Dispos 40: 1641-8 (2012)


Article DOI: 10.1124/dmd.111.042382
BindingDB Entry DOI: 10.7270/Q2ZW1NN1
More data for this
Ligand-Target Pair
ATP synthase subunit gamma, mitochondrial


(Bos taurus)
BDBM50409916
PNG
(CHEMBL11392)
Show SMILES CCOC(=O)N(C1C(O)C(C)(C)Oc2ccc(cc12)C#N)c1ccccc1
Show InChI InChI=1S/C21H22N2O4/c1-4-26-20(25)23(15-8-6-5-7-9-15)18-16-12-14(13-22)10-11-17(16)27-21(2,3)19(18)24/h5-12,18-19,24H,4H2,1-3H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration towards rat mitochondrial F1F0 ATP hydrolase using a pyruvate kinase / lactate dehydrogenase system


J Med Chem 47: 1081-4 (2004)


Article DOI: 10.1021/jm030291x
BindingDB Entry DOI: 10.7270/Q23779XF
More data for this
Ligand-Target Pair
CDGSH iron-sulfur domain-containing protein 1


(Homo sapiens)
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/a 3.91E+4n/an/an/an/an/an/a



West Virginia University

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichi...


Bioorg Med Chem Lett 26: 5350-5353 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.009
BindingDB Entry DOI: 10.7270/Q2ZP483C
More data for this
Ligand-Target Pair
ATP synthase subunit gamma, mitochondrial


(Bos taurus)
BDBM50409911
PNG
(CHEMBL274443)
Show SMILES CC1(C)Oc2ccc(cc2C(Nc2ccc(Cl)cc2)C1O)C#N
Show InChI InChI=1S/C18H17ClN2O2/c1-18(2)17(22)16(21-13-6-4-12(19)5-7-13)14-9-11(10-20)3-8-15(14)23-18/h3-9,16-17,21-22H,1-2H3
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n/an/a 4.50E+4n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration towards rat mitochondrial F1F0 ATP hydrolase using a pyruvate kinase / lactate dehydrogenase system


J Med Chem 47: 1081-4 (2004)


Article DOI: 10.1021/jm030291x
BindingDB Entry DOI: 10.7270/Q23779XF
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/a 7.40E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
K+ channel blocking activity in neuroblastoma cells expressing HERG Kv11.1


J Med Chem 45: 3844-53 (2002)


Article DOI: 10.1021/jm0208875
BindingDB Entry DOI: 10.7270/Q2NC61X3
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/a 7.40E+4n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of human ERG potassium channel


Bioorg Med Chem 16: 4107-19 (2008)


Article DOI: 10.1016/j.bmc.2008.01.017
BindingDB Entry DOI: 10.7270/Q23T9J4N
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/a 7.41E+4n/an/an/an/an/an/a



CASMedChem Laboratory

Curated by ChEMBL


Assay Description
Inhibition of human ERG in MCF7 cells


Eur J Med Chem 44: 1926-32 (2009)


Article DOI: 10.1016/j.ejmech.2008.11.009
BindingDB Entry DOI: 10.7270/Q2TM7CCD
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/a 7.41E+4n/an/an/an/an/an/a



TCG Lifesciences Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Eur J Med Chem 46: 618-30 (2011)


Article DOI: 10.1016/j.ejmech.2010.11.042
BindingDB Entry DOI: 10.7270/Q2WQ052W
More data for this
Ligand-Target Pair
ATP synthase subunit gamma, mitochondrial


(Bos taurus)
BDBM50409908
PNG
(CHEMBL11802)
Show SMILES CC1(C)Oc2ccc(cc2[C@H](N=C(NC#N)Nc2ccc(Cl)cc2)[C@H]1O)C#N
Show InChI InChI=1S/C20H18ClN5O2/c1-20(2)18(27)17(15-9-12(10-22)3-8-16(15)28-20)26-19(24-11-23)25-14-6-4-13(21)5-7-14/h3-9,17-18,27H,1-2H3,(H2,24,25,26)/t17-,18+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration towards rat mitochondrial F1F0 ATP hydrolase using a pyruvate kinase / lactate dehydrogenase system


J Med Chem 47: 1081-4 (2004)


Article DOI: 10.1021/jm030291x
BindingDB Entry DOI: 10.7270/Q23779XF
More data for this
Ligand-Target Pair
ATP synthase subunit gamma, mitochondrial


(Bos taurus)
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/a>1.00E+5n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration towards rat mitochondrial F1F0 ATP hydrolase using a pyruvate kinase / lactate dehydrogenase system


J Med Chem 47: 1081-4 (2004)


Article DOI: 10.1021/jm030291x
BindingDB Entry DOI: 10.7270/Q23779XF
More data for this
Ligand-Target Pair
ATP synthase subunit gamma, mitochondrial


(Bos taurus)
BDBM50409913
PNG
(CHEMBL429014)
Show SMILES Cc1nccn1N[C@H]1[C@H](O)C(C)(C)Oc2ccc(cc12)S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C20H28N4O4S/c1-14-21-9-12-24(14)22-18-16-13-15(29(26,27)23-10-5-4-6-11-23)7-8-17(16)28-20(2,3)19(18)25/h7-9,12-13,18-19,22,25H,4-6,10-11H2,1-3H3/t18-,19+/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration towards rat mitochondrial F1F0 ATP hydrolase using a pyruvate kinase / lactate dehydrogenase system


J Med Chem 47: 1081-4 (2004)


Article DOI: 10.1021/jm030291x
BindingDB Entry DOI: 10.7270/Q23779XF
More data for this
Ligand-Target Pair
ATP synthase subunit gamma, mitochondrial


(Bos taurus)
BDBM50409910
PNG
(CHEMBL11183)
Show SMILES Cc1nccn1N[C@@H]1[C@@H](O)C(C)(C)Oc2ccc(cc12)S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C20H28N4O4S/c1-14-21-9-12-24(14)22-18-16-13-15(29(26,27)23-10-5-4-6-11-23)7-8-17(16)28-20(2,3)19(18)25/h7-9,12-13,18-19,22,25H,4-6,10-11H2,1-3H3/t18-,19+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration towards rat mitochondrial F1F0 ATP hydrolase using a pyruvate kinase / lactate dehydrogenase system


J Med Chem 47: 1081-4 (2004)


Article DOI: 10.1021/jm030291x
BindingDB Entry DOI: 10.7270/Q23779XF
More data for this
Ligand-Target Pair
ATP synthase subunit gamma, mitochondrial


(Bos taurus)
BDBM50062397
PNG
(3N-cyanoimino(tert-pentylamino)methyl-3-pyridinami...)
Show SMILES CCC(C)(C)NC(NC#N)=Nc1cccnc1
Show InChI InChI=1S/C12H17N5/c1-4-12(2,3)17-11(15-9-13)16-10-6-5-7-14-8-10/h5-8H,4H2,1-3H3,(H2,15,16,17)
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n/an/a>1.00E+5n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration towards rat mitochondrial F1F0 ATP hydrolase using a pyruvate kinase / lactate dehydrogenase system


J Med Chem 47: 1081-4 (2004)


Article DOI: 10.1021/jm030291x
BindingDB Entry DOI: 10.7270/Q23779XF
More data for this
Ligand-Target Pair
ATP synthase subunit gamma, mitochondrial


(Bos taurus)
BDBM50409906
PNG
(CHEMBL268271)
Show SMILES CC1(C)Oc2ccc(cc2[C@@H]([C@H]1O)N(Cc1ncco1)c1ccccc1)C#N
Show InChI InChI=1S/C22H21N3O3/c1-22(2)21(26)20(17-12-15(13-23)8-9-18(17)28-22)25(14-19-24-10-11-27-19)16-6-4-3-5-7-16/h3-12,20-21,26H,14H2,1-2H3/t20-,21+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration towards rat mitochondrial F1F0 ATP hydrolase using a pyruvate kinase / lactate dehydrogenase system


J Med Chem 47: 1081-4 (2004)


Article DOI: 10.1021/jm030291x
BindingDB Entry DOI: 10.7270/Q23779XF
More data for this
Ligand-Target Pair
Bile salt export pump (BSEP)


(Homo sapiens (Human))
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/a 1.47E+5n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in dihydrofluorescein intracellular accumulation (dihydrofluorescein: 1 uM) in SK-E2 cells (expressing BSEP)


Pharm Res 20: 537-44 (2003)


Article DOI: 10.1023/a:1023278211849
BindingDB Entry DOI: 10.7270/Q2S46T7G
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/a 1.50E+5n/an/an/an/an/an/a



Hospital for Sick Children

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of mitoxantrone efflux in BCRP-expressing MCF7-MX cells


Placenta 27: 1096-102 (2006)


Article DOI: 10.1016/j.placenta.2005.11.012
BindingDB Entry DOI: 10.7270/Q2D21ZV6
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Oryctolagus cuniculus)
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/a 2.39E+5n/an/an/an/an/an/a



Al-Zaytoonah Private University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay


Eur J Med Chem 45: 1598-617 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.070
BindingDB Entry DOI: 10.7270/Q2VQ32VS
More data for this
Ligand-Target Pair
Bile salt export pump (BSEP)


(Homo sapiens (Human))
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/a 2.60E+5n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in bodipy intracellular accumulation (Bodipy: 0.2 uM) in SK-E2 cells (expressing BSEP)


Pharm Res 20: 537-44 (2003)


Article DOI: 10.1023/a:1023278211849
BindingDB Entry DOI: 10.7270/Q2S46T7G
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/a 3.00E+5n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of beta-lactamase


J Med Chem 46: 4477-86 (2003)


Article DOI: 10.1021/jm030191r
BindingDB Entry DOI: 10.7270/Q2X34Z5C
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/a 3.60E+5n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of Chymotrypsinogen


J Med Chem 46: 4477-86 (2003)


Article DOI: 10.1021/jm030191r
BindingDB Entry DOI: 10.7270/Q2X34Z5C
More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens)
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/a 4.00E+5n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of malate dehydrogenase (MDH)


J Med Chem 46: 4477-86 (2003)


Article DOI: 10.1021/jm030191r
BindingDB Entry DOI: 10.7270/Q2X34Z5C
More data for this
Ligand-Target Pair
ATP synthase subunit gamma, mitochondrial


(Bos taurus)
BDBM50409907
PNG
(CHEMBL11859)
Show SMILES CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N(Cc1ncc[nH]1)c1ccc(Cl)cc1)C#N
Show InChI InChI=1S/C22H21ClN4O2/c1-22(2)21(28)20(17-11-14(12-24)3-8-18(17)29-22)27(13-19-25-9-10-26-19)16-6-4-15(23)5-7-16/h3-11,20-21,28H,13H2,1-2H3,(H,25,26)/t20-,21+/m1/s1
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n/an/a 4.70E+5n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration towards rat mitochondrial F1F0 ATP hydrolase using a pyruvate kinase / lactate dehydrogenase system


J Med Chem 47: 1081-4 (2004)


Article DOI: 10.1021/jm030291x
BindingDB Entry DOI: 10.7270/Q23779XF
More data for this
Ligand-Target Pair
Twik-RElated Potassium (K+) channel 1 (TREK1)


(Homo sapiens (Human))
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/an/an/a 6.40E+4n/an/a7.322



Korea Institute of Science and Technology



Assay Description
The hTREK1 stable cell lines were seeded at a density of 10 000 cells/well in a 12-well plate. Whole-cell membrane currents were amplified using the ...


Chem Biol Drug Des 88: 807-819 (2016)


Article DOI: 10.1111/cbdd.12810
BindingDB Entry DOI: 10.7270/Q2S181B1
More data for this
Ligand-Target Pair
Sulfonylurea receptor 2, Kir6.2


(Homo sapiens)
BDBM50062397
PNG
(3N-cyanoimino(tert-pentylamino)methyl-3-pyridinami...)
Show SMILES CCC(C)(C)NC(NC#N)=Nc1cccnc1
Show InChI InChI=1S/C12H17N5/c1-4-12(2,3)17-11(15-9-13)16-10-6-5-7-14-8-10/h5-8H,4H2,1-3H3,(H2,15,16,17)
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n/an/an/an/a 230n/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR


Bioorg Med Chem 17: 855-66 (2009)


Article DOI: 10.1016/j.bmc.2008.11.055
BindingDB Entry DOI: 10.7270/Q2N017FM
More data for this
Ligand-Target Pair