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15 similar compounds to monomer 22164

Compile data set for download or QSAR
Wt: 574.6
BDBM24426
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Wt: 510.5
BDBM24427
Wt: 540.6
BDBM50011032
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Wt: 1155.3
BDBM50442868
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Wt: 557.6
BDBM50221993
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Wt: 573.6
BDBM50432559
Wt: 628.7
BDBM50019858
Wt: 627.7
BDBM50019859
Wt: 717.8
BDBM50019860
Wt: 584.7
BDBM155385
Wt: 624.7
BDBM155386
Wt: 674.8
BDBM155387
Wt: 688.8
BDBM155388
Wt: 672.8
BDBM155389
Wt: 580.6
BDBM50011213
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 37 hits for monomerid = 24426,24427,50011032,50442868,50221993,50432559,50019858,50019859,50019860,155385,155386,155387,155388,155389,50011213   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM50442868
PNG
(ATORVASTATIN CALCIUM | Atorvastatin | Atorvastatin...)
Show SMILES [Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1.CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1
Show InChI InChI=1S/2C33H35FN2O5.Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1
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450n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells


Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM50442868
PNG
(ATORVASTATIN CALCIUM | Atorvastatin | Atorvastatin...)
Show SMILES [Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1.CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1
Show InChI InChI=1S/2C33H35FN2O5.Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1
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2.58E+3n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells


Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair
Bile Salt Export Pump, BSEP


(Rattus norvegicus)
BDBM50011032
PNG
(5-(4-Fluoro-phenyl)-1-[2-(4-hydroxy-6-oxo-tetrahyd...)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1)-c1ccccc1
Show InChI InChI=1S/C33H33FN2O4/c1-21(2)31-30(33(39)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 876-82 (2005)


Article DOI: 10.1124/jpet.105.084830
BindingDB Entry DOI: 10.7270/Q23X8573
More data for this
Ligand-Target Pair
Bile salt export pump (BSEP)


(Homo sapiens (Human))
BDBM50011032
PNG
(5-(4-Fluoro-phenyl)-1-[2-(4-hydroxy-6-oxo-tetrahyd...)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1)-c1ccccc1
Show InChI InChI=1S/C33H33FN2O4/c1-21(2)31-30(33(39)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 876-82 (2005)


Article DOI: 10.1124/jpet.105.084830
BindingDB Entry DOI: 10.7270/Q23X8573
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM155387
PNG
(US9006282, Example 3, Compound 6)
Show SMILES CC(C)OC1C[C@@H](C[C@@H](CCn2c(C(C)C)c(C(=O)Nc3ccccc3)c(c2-c2ccc(F)cc2)-c2ccccc2)O1)OCc1ccccc1
Show InChI InChI=1S/C43H47FN2O4/c1-29(2)41-40(43(47)45-35-18-12-7-13-19-35)39(32-16-10-6-11-17-32)42(33-20-22-34(44)23-21-33)46(41)25-24-36-26-37(27-38(50-36)49-30(3)4)48-28-31-14-8-5-9-15-31/h5-23,29-30,36-38H,24-28H2,1-4H3,(H,45,47)/t36-,37-,38?/m1/s1
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n/an/a 4n/an/an/an/a7.2n/a



Redx Pharma Limited

US Patent


Assay Description
All assays were carried out in a reaction buffer containing 100 nM KxPO4 at pH 7.2, 1 mM EDTA, 500 mM KCl and 1 mg/ml BSA. The concentrations of NADP...


US Patent US9006282 (2015)


BindingDB Entry DOI: 10.7270/Q28K77T8
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM155388
PNG
(US9006282, Example 3, Compound 7)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(OC(C)(C)C)O1)OCc1ccccc1)-c1ccccc1
Show InChI InChI=1S/C44H49FN2O4/c1-30(2)41-40(43(48)46-35-19-13-8-14-20-35)39(32-17-11-7-12-18-32)42(33-21-23-34(45)24-22-33)47(41)26-25-36-27-37(28-38(50-36)51-44(3,4)5)49-29-31-15-9-6-10-16-31/h6-24,30,36-38H,25-29H2,1-5H3,(H,46,48)/t36-,37-,38?/m1/s1
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n/an/a 3n/an/an/an/a7.2n/a



Redx Pharma Limited

US Patent


Assay Description
All assays were carried out in a reaction buffer containing 100 nM KxPO4 at pH 7.2, 1 mM EDTA, 500 mM KCl and 1 mg/ml BSA. The concentrations of NADP...


US Patent US9006282 (2015)


BindingDB Entry DOI: 10.7270/Q28K77T8
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM155389
PNG
(US9006282, Example 3, Compound 8)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(OCC=C)O1)OCc1ccccc1)-c1ccccc1
Show InChI InChI=1S/C43H45FN2O4/c1-4-26-48-38-28-37(49-29-31-14-8-5-9-15-31)27-36(50-38)24-25-46-41(30(2)3)40(43(47)45-35-18-12-7-13-19-35)39(32-16-10-6-11-17-32)42(46)33-20-22-34(44)23-21-33/h4-23,30,36-38H,1,24-29H2,2-3H3,(H,45,47)/t36-,37-,38?/m1/s1
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n/an/a 1n/an/an/an/a7.2n/a



Redx Pharma Limited

US Patent


Assay Description
All assays were carried out in a reaction buffer containing 100 nM KxPO4 at pH 7.2, 1 mM EDTA, 500 mM KCl and 1 mg/ml BSA. The concentrations of NADP...


US Patent US9006282 (2015)


BindingDB Entry DOI: 10.7270/Q28K77T8
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50432559
PNG
(CHEMBL2347008 | US9353061, Atorva-HA (5))
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NO)-c1ccccc1
Show InChI InChI=1S/C33H36FN3O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)37(31)18-17-26(38)19-27(39)20-28(40)36-42/h3-16,21,26-27,38-39,42H,17-20H2,1-2H3,(H,35,41)(H,36,40)/t26-,27-/m1/s1
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n/an/a 9.20n/an/an/an/a7.4n/a



ACADEMIA SINICA; NATIONAL TAIWAN UNIVERSITY

US Patent


Assay Description
The HMGR activity was performed using HMG-CoA reductase assay kit from Sigma-Aldrich with the human recombinant protein or 100 μg total cell lys...


US Patent US9353061 (2016)


BindingDB Entry DOI: 10.7270/Q2C24V9M
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50432559
PNG
(CHEMBL2347008 | US9353061, Atorva-HA (5))
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NO)-c1ccccc1
Show InChI InChI=1S/C33H36FN3O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)37(31)18-17-26(38)19-27(39)20-28(40)36-42/h3-16,21,26-27,38-39,42H,17-20H2,1-2H3,(H,35,41)(H,36,40)/t26-,27-/m1/s1
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n/an/a 118n/an/an/an/an/a25



ACADEMIA SINICA; NATIONAL TAIWAN UNIVERSITY

US Patent


Assay Description
The HDAC activity was performed using the HDAC fluorescent activity assay kit (BIOMOL, Plymouth Meeting, Pa., USA) according to the manufacturer'...


US Patent US9353061 (2016)


BindingDB Entry DOI: 10.7270/Q2C24V9M
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50432559
PNG
(CHEMBL2347008 | US9353061, Atorva-HA (5))
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NO)-c1ccccc1
Show InChI InChI=1S/C33H36FN3O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)37(31)18-17-26(38)19-27(39)20-28(40)36-42/h3-16,21,26-27,38-39,42H,17-20H2,1-2H3,(H,35,41)(H,36,40)/t26-,27-/m1/s1
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n/an/a 467n/an/an/an/an/a25



ACADEMIA SINICA; NATIONAL TAIWAN UNIVERSITY

US Patent


Assay Description
The HDAC activity was performed using the HDAC fluorescent activity assay kit (BIOMOL, Plymouth Meeting, Pa., USA) according to the manufacturer'...


US Patent US9353061 (2016)


BindingDB Entry DOI: 10.7270/Q2C24V9M
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50432559
PNG
(CHEMBL2347008 | US9353061, Atorva-HA (5))
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NO)-c1ccccc1
Show InChI InChI=1S/C33H36FN3O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)37(31)18-17-26(38)19-27(39)20-28(40)36-42/h3-16,21,26-27,38-39,42H,17-20H2,1-2H3,(H,35,41)(H,36,40)/t26-,27-/m1/s1
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n/an/a 83.7n/an/an/an/an/a25



ACADEMIA SINICA; NATIONAL TAIWAN UNIVERSITY

US Patent


Assay Description
The HDAC activity was performed using the HDAC fluorescent activity assay kit (BIOMOL, Plymouth Meeting, Pa., USA) according to the manufacturer'...


US Patent US9353061 (2016)


BindingDB Entry DOI: 10.7270/Q2C24V9M
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50011032
PNG
(5-(4-Fluoro-phenyl)-1-[2-(4-hydroxy-6-oxo-tetrahyd...)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1)-c1ccccc1
Show InChI InChI=1S/C33H33FN2O4/c1-21(2)31-30(33(39)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-/m1/s1
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n/an/a 440n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase activity in partially purified rat liver


J Med Chem 34: 357-66 (1991)


Article DOI: 10.1021/jm00105a056
BindingDB Entry DOI: 10.7270/Q2NV9H6F
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM50442868
PNG
(ATORVASTATIN CALCIUM | Atorvastatin | Atorvastatin...)
Show SMILES [Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1.CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1
Show InChI InChI=1S/2C33H35FN2O5.Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1
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n/an/a 3.39E+3n/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells


Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM50442868
PNG
(ATORVASTATIN CALCIUM | Atorvastatin | Atorvastatin...)
Show SMILES [Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1.CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1
Show InChI InChI=1S/2C33H35FN2O5.Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1
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n/an/a 813n/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells


Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta


(Homo sapiens (Human))
BDBM50019858
PNG
(CHEMBL3286922)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NCCN(C)C)-c1ccccc1
Show InChI InChI=1S/C37H45FN4O4/c1-25(2)35-34(37(46)40-29-13-9-6-10-14-29)33(26-11-7-5-8-12-26)36(27-15-17-28(38)18-16-27)42(35)21-19-30(43)23-31(44)24-32(45)39-20-22-41(3)4/h5-18,25,30-31,43-44H,19-24H2,1-4H3,(H,39,45)(H,40,46)/t30-,31-/m1/s1
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n/an/an/a 35n/an/an/an/an/a



Max Planck Institute of Molecular Physiology

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay


J Med Chem 57: 5435-48 (2014)


Article DOI: 10.1021/jm500632s
BindingDB Entry DOI: 10.7270/Q24Q7WJP
More data for this
Ligand-Target Pair
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta


(Homo sapiens (Human))
BDBM50019859
PNG
(CHEMBL3286923)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)N1CCOCC1)-c1ccccc1
Show InChI InChI=1S/C37H42FN3O5/c1-25(2)35-34(37(45)39-29-11-7-4-8-12-29)33(26-9-5-3-6-10-26)36(27-13-15-28(38)16-14-27)41(35)18-17-30(42)23-31(43)24-32(44)40-19-21-46-22-20-40/h3-16,25,30-31,42-43H,17-24H2,1-2H3,(H,39,45)/t30-,31-/m1/s1
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n/an/an/a 16n/an/an/an/an/a



Max Planck Institute of Molecular Physiology

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay


J Med Chem 57: 5435-48 (2014)


Article DOI: 10.1021/jm500632s
BindingDB Entry DOI: 10.7270/Q24Q7WJP
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 2


(Homo sapiens (Human))
BDBM50221993
PNG
(CHEMBL393220 | Calcium (betaR,deltaR)-2-(p-fluorop...)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1
Show InChI InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1/t26-,27-/m1/s1
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n/an/a 1.42E+4n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50011213
PNG
(CHEMBL3349878 | CHEMBL356308 | Sodium; 7-[2-(4-flu...)
Show SMILES [Na+].CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1
Show InChI InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1/t26?,27-/m1/s1
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n/an/a 7.5n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.


J Med Chem 34: 463-6 (1991)


Article DOI: 10.1021/jm00105a071
BindingDB Entry DOI: 10.7270/Q2MS3TC4
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50221993
PNG
(CHEMBL393220 | Calcium (betaR,deltaR)-2-(p-fluorop...)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1
Show InChI InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1/t26-,27-/m1/s1
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n/an/a 1.32E+4n/an/an/an/an/an/a



Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins


Bioorg Med Chem 15: 7809-29 (2007)


Article DOI: 10.1016/j.bmc.2007.08.044
BindingDB Entry DOI: 10.7270/Q22R3SH6
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50011032
PNG
(5-(4-Fluoro-phenyl)-1-[2-(4-hydroxy-6-oxo-tetrahyd...)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1)-c1ccccc1
Show InChI InChI=1S/C33H33FN2O4/c1-21(2)31-30(33(39)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-/m1/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of calcein-AM efflux in MDR1-expressing MDCK cells


Drug Metab Dispos 33: 537-46 (2005)


Article DOI: 10.1124/dmd.104.002477
BindingDB Entry DOI: 10.7270/Q2SB4712
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50011032
PNG
(5-(4-Fluoro-phenyl)-1-[2-(4-hydroxy-6-oxo-tetrahyd...)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1)-c1ccccc1
Show InChI InChI=1S/C33H33FN2O4/c1-21(2)31-30(33(39)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-/m1/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of calcein-AM efflux in MRP2-expressing MDCK cells


Drug Metab Dispos 33: 537-46 (2005)


Article DOI: 10.1124/dmd.104.002477
BindingDB Entry DOI: 10.7270/Q2SB4712
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM50011032
PNG
(5-(4-Fluoro-phenyl)-1-[2-(4-hydroxy-6-oxo-tetrahyd...)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1)-c1ccccc1
Show InChI InChI=1S/C33H33FN2O4/c1-21(2)31-30(33(39)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-/m1/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of estradiol-17beta-glucuronide uptake(estradiol-17beta-glucuronide:0.02uM) in OATP1B1-expressing HEK293 cells


Drug Metab Dispos 33: 537-46 (2005)


Article DOI: 10.1124/dmd.104.002477
BindingDB Entry DOI: 10.7270/Q2SB4712
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50432559
PNG
(CHEMBL2347008 | US9353061, Atorva-HA (5))
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NO)-c1ccccc1
Show InChI InChI=1S/C33H36FN3O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)37(31)18-17-26(38)19-27(39)20-28(40)36-42/h3-16,21,26-27,38-39,42H,17-20H2,1-2H3,(H,35,41)(H,36,40)/t26-,27-/m1/s1
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n/an/a 5.70E+3n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase in human A549 cells after 5 mins by spectrophotometric analysis


J Med Chem 56: 3645-55 (2013)


Article DOI: 10.1021/jm400179b
BindingDB Entry DOI: 10.7270/Q2542PXP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50432559
PNG
(CHEMBL2347008 | US9353061, Atorva-HA (5))
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NO)-c1ccccc1
Show InChI InChI=1S/C33H36FN3O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)37(31)18-17-26(38)19-27(39)20-28(40)36-42/h3-16,21,26-27,38-39,42H,17-20H2,1-2H3,(H,35,41)(H,36,40)/t26-,27-/m1/s1
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n/an/a 87n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) after 10 mins by fluorimetric analysis


J Med Chem 56: 3645-55 (2013)


Article DOI: 10.1021/jm400179b
BindingDB Entry DOI: 10.7270/Q2542PXP
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50432559
PNG
(CHEMBL2347008 | US9353061, Atorva-HA (5))
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NO)-c1ccccc1
Show InChI InChI=1S/C33H36FN3O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)37(31)18-17-26(38)19-27(39)20-28(40)36-42/h3-16,21,26-27,38-39,42H,17-20H2,1-2H3,(H,35,41)(H,36,40)/t26-,27-/m1/s1
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n/an/a 467n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC2 (unknown origin) after 10 mins by fluorimetric analysis


J Med Chem 56: 3645-55 (2013)


Article DOI: 10.1021/jm400179b
BindingDB Entry DOI: 10.7270/Q2542PXP
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50432559
PNG
(CHEMBL2347008 | US9353061, Atorva-HA (5))
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NO)-c1ccccc1
Show InChI InChI=1S/C33H36FN3O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)37(31)18-17-26(38)19-27(39)20-28(40)36-42/h3-16,21,26-27,38-39,42H,17-20H2,1-2H3,(H,35,41)(H,36,40)/t26-,27-/m1/s1
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n/an/a 123n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 (unknown origin) after 10 mins by fluorimetric analysis


J Med Chem 56: 3645-55 (2013)


Article DOI: 10.1021/jm400179b
BindingDB Entry DOI: 10.7270/Q2542PXP
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50432559
PNG
(CHEMBL2347008 | US9353061, Atorva-HA (5))
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NO)-c1ccccc1
Show InChI InChI=1S/C33H36FN3O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)37(31)18-17-26(38)19-27(39)20-28(40)36-42/h3-16,21,26-27,38-39,42H,17-20H2,1-2H3,(H,35,41)(H,36,40)/t26-,27-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HMG-CoA reductase (unknown origin) after 10 mins by spectrophotometric analysis


J Med Chem 56: 3645-55 (2013)


Article DOI: 10.1021/jm400179b
BindingDB Entry DOI: 10.7270/Q2542PXP
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50011032
PNG
(5-(4-Fluoro-phenyl)-1-[2-(4-hydroxy-6-oxo-tetrahyd...)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1)-c1ccccc1
Show InChI InChI=1S/C33H33FN2O4/c1-21(2)31-30(33(39)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase activity in partially purified rat liver


J Med Chem 34: 357-66 (1991)


Article DOI: 10.1021/jm00105a056
BindingDB Entry DOI: 10.7270/Q2NV9H6F
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50011032
PNG
(5-(4-Fluoro-phenyl)-1-[2-(4-hydroxy-6-oxo-tetrahyd...)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1)-c1ccccc1
Show InChI InChI=1S/C33H33FN2O4/c1-21(2)31-30(33(39)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase activity in partially purified rat liver


J Med Chem 34: 357-66 (1991)


Article DOI: 10.1021/jm00105a056
BindingDB Entry DOI: 10.7270/Q2NV9H6F
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50221993
PNG
(CHEMBL393220 | Calcium (betaR,deltaR)-2-(p-fluorop...)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1
Show InChI InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1/t26-,27-/m1/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Homo sapiens (Human))
BDBM50221993
PNG
(CHEMBL393220 | Calcium (betaR,deltaR)-2-(p-fluorop...)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1
Show InChI InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1/t26-,27-/m1/s1
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 4


(Homo sapiens (Human))
BDBM50221993
PNG
(CHEMBL393220 | Calcium (betaR,deltaR)-2-(p-fluorop...)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1
Show InChI InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1/t26-,27-/m1/s1
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n/an/a 8.85E+4n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM155386
PNG
(US9006282, Example 3, Compound 5)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(OC2CCCCC2)O1)-c1ccccc1
Show InChI InChI=1S/C39H45FN2O4/c1-26(2)37-36(39(44)41-30-14-8-4-9-15-30)35(27-12-6-3-7-13-27)38(28-18-20-29(40)21-19-28)42(37)23-22-33-24-31(43)25-34(46-33)45-32-16-10-5-11-17-32/h3-4,6-9,12-15,18-21,26,31-34,43H,5,10-11,16-17,22-25H2,1-2H3,(H,41,44)/t31-,33-,34?/m1/s1
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n/an/a<1n/an/an/an/a7.2n/a



Redx Pharma Limited

US Patent


Assay Description
All assays were carried out in a reaction buffer containing 100 nM KxPO4 at pH 7.2, 1 mM EDTA, 500 mM KCl and 1 mg/ml BSA. The concentrations of NADP...


US Patent US9006282 (2015)


BindingDB Entry DOI: 10.7270/Q28K77T8
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM155385
PNG
(US9006282, Example 3, Compound 4)
Show SMILES CCCOC1C[C@H](O)C[C@@H](CCn2c(C(C)C)c(C(=O)Nc3ccccc3)c(c2-c2ccc(F)cc2)-c2ccccc2)O1
Show InChI InChI=1S/C36H41FN2O4/c1-4-21-42-31-23-29(40)22-30(43-31)19-20-39-34(24(2)3)33(36(41)38-28-13-9-6-10-14-28)32(25-11-7-5-8-12-25)35(39)26-15-17-27(37)18-16-26/h5-18,24,29-31,40H,4,19-23H2,1-3H3,(H,38,41)/t29-,30-,31?/m1/s1
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n/an/a<1n/an/an/an/a7.2n/a



Redx Pharma Limited

US Patent


Assay Description
All assays were carried out in a reaction buffer containing 100 nM KxPO4 at pH 7.2, 1 mM EDTA, 500 mM KCl and 1 mg/ml BSA. The concentrations of NADP...


US Patent US9006282 (2015)


BindingDB Entry DOI: 10.7270/Q28K77T8
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50011032
PNG
(5-(4-Fluoro-phenyl)-1-[2-(4-hydroxy-6-oxo-tetrahyd...)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1)-c1ccccc1
Show InChI InChI=1S/C33H33FN2O4/c1-21(2)31-30(33(39)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-/m1/s1
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n/an/a 3n/an/an/an/a7.2n/a



Redx Pharma Limited

US Patent


Assay Description
All assays were carried out in a reaction buffer containing 100 nM KxPO4 at pH 7.2, 1 mM EDTA, 500 mM KCl and 1 mg/ml BSA. The concentrations of NADP...


US Patent US9006282 (2015)


BindingDB Entry DOI: 10.7270/Q28K77T8
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50221993
PNG
(CHEMBL393220 | Calcium (betaR,deltaR)-2-(p-fluorop...)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1
Show InChI InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1/t26-,27-/m1/s1
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n/an/a 7n/an/an/an/a7.2n/a



Redx Pharma Limited

US Patent


Assay Description
All assays were carried out in a reaction buffer containing 100 nM KxPO4 at pH 7.2, 1 mM EDTA, 500 mM KCl and 1 mg/ml BSA. The concentrations of NADP...


US Patent US9006282 (2015)


BindingDB Entry DOI: 10.7270/Q28K77T8
More data for this
Ligand-Target Pair
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta


(Homo sapiens (Human))
BDBM50019860
PNG
(CHEMBL3286924)
Show SMILES COCCOCCOCCCNC(=O)C[C@H](O)C[C@H](O)CCn1c(C(C)C)c(C(=O)Nc2ccccc2)c(c1-c1ccc(F)cc1)-c1ccccc1
Show InChI InChI=1S/C41H52FN3O7/c1-29(2)39-38(41(49)44-33-13-8-5-9-14-33)37(30-11-6-4-7-12-30)40(31-15-17-32(42)18-16-31)45(39)21-19-34(46)27-35(47)28-36(48)43-20-10-22-51-25-26-52-24-23-50-3/h4-9,11-18,29,34-35,46-47H,10,19-28H2,1-3H3,(H,43,48)(H,44,49)/t34-,35-/m1/s1
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n/an/an/a 36n/an/an/an/an/a



Max Planck Institute of Molecular Physiology

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay


J Med Chem 57: 5435-48 (2014)


Article DOI: 10.1021/jm500632s
BindingDB Entry DOI: 10.7270/Q24Q7WJP
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 24426,24427,50011032,50442868,50221993,50432559,50019858,50019859,50019860,155385,155386,155387,155388,155389,50011213
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)

(Homo sapiens (Human))
BDBM24426
JPEG
((3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)...)
GoogleScholar
PDB
KEGG
MMDB
PC cid
PC sid
PDB
-10.51.20-11.77.567.2030



Pfizer Inc.





J Med Chem 51: 3804-13 (2008)

3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)

(Homo sapiens (Human))
BDBM24427
JPEG
((3R,5R)-7-[2-ethyl-5-(4-fluorophenyl)-3-(phenylcar...)
GoogleScholar
PDB
KEGG
PC cid
PC sid
-9.880.398-10.37.167.2030



Pfizer Inc.





J Med Chem 51: 3804-13 (2008)