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18 similar compounds to monomer 50142270

Compile data set for download or QSAR
Wt: 528.7
BDBM50142256
Wt: 542.7
BDBM50142258
Wt: 555.5
BDBM50142274
Wt: 452.5
BDBM50142271
Wt: 473.4
BDBM50142266
Wt: 473.4
BDBM50142267
Wt: 455.4
BDBM50142268
Wt: 468.5
BDBM50142269
Wt: 481.4
BDBM50142255
Wt: 336.3
BDBM50142259
Wt: 350.3
BDBM50142260
Wt: 350.3
BDBM50142261
Wt: 314.3
BDBM50142263
Wt: 348.8
BDBM50142264
Wt: 334.8
BDBM50142265
Displayed 1 to 15 (of 18 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 42 hits for monomerid = 50142256,50142258,50142274,50142271,50142266,50142267,50142268,50142269,50142255,50142259,50142260,50142261,50142263,50142264,50142265   
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
Collagenase


(Homo sapiens (Human))
BDBM50142269
PNG
(CHEMBL3759811)
Show SMILES COc1cc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@H](CO)CC3)n2)ccc1F
Show InChI InChI=1S/C24H29FN6O3/c1-15-9-19(23-28-30-31(29-23)13-16-3-5-17(14-32)6-4-16)11-21(27-15)24(33)26-12-18-7-8-20(25)22(10-18)34-2/h7-11,16-17,32H,3-6,12-14H2,1-2H3,(H,26,33)/t16-,17-
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1.20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01434
BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142266
PNG
(CHEMBL3759468)
Show SMILES COc1cc(CNC(=O)c2cc(nc(C)n2)-c2nnn(C[C@H]3CO[C@H](CO)CO3)n2)ccc1F
Show InChI InChI=1S/C21H24FN7O5/c1-12-24-17(20-26-28-29(27-20)8-14-10-34-15(9-30)11-33-14)6-18(25-12)21(31)23-7-13-3-4-16(22)19(5-13)32-2/h3-6,14-15,30H,7-11H2,1-2H3,(H,23,31)/t14-,15+/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01434
BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142271
PNG
(CHEMBL3759011)
Show SMILES Cc1cc(cc(n1)C(=O)NCc1ccc(F)c(C)c1)-c1nnn(C[C@H]2CC[C@H](CO)CC2)n1
Show InChI InChI=1S/C24H29FN6O2/c1-15-9-19(7-8-21(15)25)12-26-24(33)22-11-20(10-16(2)27-22)23-28-30-31(29-23)13-17-3-5-18(14-32)6-4-17/h7-11,17-18,32H,3-6,12-14H2,1-2H3,(H,26,33)/t17-,18-
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3.80n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01434
BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142267
PNG
(CHEMBL3758299)
Show SMILES COc1cc(CNC(=O)c2cc(nc(C)n2)-c2nnn(C[C@@H]3CO[C@@H](CO)CO3)n2)ccc1F
Show InChI InChI=1S/C21H24FN7O5/c1-12-24-17(20-26-28-29(27-20)8-14-10-34-15(9-30)11-33-14)6-18(25-12)21(31)23-7-13-3-4-16(22)19(5-13)32-2/h3-6,14-15,30H,7-11H2,1-2H3,(H,23,31)/t14-,15+/m1/s1
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4.20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01434
BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142268
PNG
(CHEMBL3758659)
Show SMILES COc1cccc(CNC(=O)c2cc(nc(C)n2)-c2nnn(C[C@H]3CO[C@H](CO)CO3)n2)c1
Show InChI InChI=1S/C21H25N7O5/c1-13-23-18(20-25-27-28(26-20)9-16-11-33-17(10-29)12-32-16)7-19(24-13)21(30)22-8-14-4-3-5-15(6-14)31-2/h3-7,16-17,29H,8-12H2,1-2H3,(H,22,30)/t16-,17+/m0/s1
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5.80n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01434
BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50142267
PNG
(CHEMBL3758299)
Show SMILES COc1cc(CNC(=O)c2cc(nc(C)n2)-c2nnn(C[C@@H]3CO[C@@H](CO)CO3)n2)ccc1F
Show InChI InChI=1S/C21H24FN7O5/c1-12-24-17(20-26-28-29(27-20)8-14-10-34-15(9-30)11-33-14)6-18(25-12)21(31)23-7-13-3-4-16(22)19(5-13)32-2/h3-6,14-15,30H,7-11H2,1-2H3,(H,23,31)/t14-,15+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MMP3 (unknown origin) catalytic domain using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 60 mins...


J Med Chem 59: 313-27 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01434
BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50142266
PNG
(CHEMBL3759468)
Show SMILES COc1cc(CNC(=O)c2cc(nc(C)n2)-c2nnn(C[C@H]3CO[C@H](CO)CO3)n2)ccc1F
Show InChI InChI=1S/C21H24FN7O5/c1-12-24-17(20-26-28-29(27-20)8-14-10-34-15(9-30)11-33-14)6-18(25-12)21(31)23-7-13-3-4-16(22)19(5-13)32-2/h3-6,14-15,30H,7-11H2,1-2H3,(H,23,31)/t14-,15+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MMP3 (unknown origin) catalytic domain using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 60 mins...


J Med Chem 59: 313-27 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01434
BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50142268
PNG
(CHEMBL3758659)
Show SMILES COc1cccc(CNC(=O)c2cc(nc(C)n2)-c2nnn(C[C@H]3CO[C@H](CO)CO3)n2)c1
Show InChI InChI=1S/C21H25N7O5/c1-13-23-18(20-25-27-28(26-20)9-16-11-33-17(10-29)12-32-16)7-19(24-13)21(30)22-8-14-4-3-5-15(6-14)31-2/h3-7,16-17,29H,8-12H2,1-2H3,(H,22,30)/t16-,17+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MMP3 (unknown origin) catalytic domain using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 60 mins...


J Med Chem 59: 313-27 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01434
BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142264
PNG
(CHEMBL3758186)
Show SMILES CCC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C17H21ClN4O2/c1-4-17(2,3)15(24)21-10-11-5-6-13(18)12(9-11)14(23)22-16-19-7-8-20-16/h5-9H,4,10H2,1-3H3,(H,21,24)(H2,19,20,22,23)
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n/an/a 1.20n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta...


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142265
PNG
(CHEMBL3759119)
Show SMILES CC(C)C(=O)NCc1cc(C(=O)Nc2ncc[nH]2)c(Cl)cc1C
Show InChI InChI=1S/C16H19ClN4O2/c1-9(2)14(22)20-8-11-7-12(13(17)6-10(11)3)15(23)21-16-18-4-5-19-16/h4-7,9H,8H2,1-3H3,(H,20,22)(H2,18,19,21,23)
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n/an/a 8.90n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta...


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142255
PNG
(CHEMBL3758222)
Show SMILES CCC(=O)NCc1cnc(C(F)F)c(c1)C(=O)Nc1nc(C)c([nH]1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H20F5N5O2/c1-3-16(33)28-9-12-8-15(18(19(23)24)29-10-12)20(34)32-21-30-11(2)17(31-21)13-4-6-14(7-5-13)22(25,26)27/h4-8,10,19H,3,9H2,1-2H3,(H,28,33)(H2,30,31,32,34)
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n/an/a 374n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142259
PNG
(CHEMBL3760103)
Show SMILES CC(C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C16H18F2N4O2/c1-9(2)14(23)21-8-10-3-4-11(13(17)18)12(7-10)15(24)22-16-19-5-6-20-16/h3-7,9,13H,8H2,1-2H3,(H,21,23)(H2,19,20,22,24)
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n/an/a 4.60n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142260
PNG
(CHEMBL3760032)
Show SMILES CC[C@H](C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C17H20F2N4O2/c1-3-10(2)15(24)22-9-11-4-5-12(14(18)19)13(8-11)16(25)23-17-20-6-7-21-17/h4-8,10,14H,3,9H2,1-2H3,(H,22,24)(H2,20,21,23,25)/t10-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142261
PNG
(CHEMBL3758743)
Show SMILES CC(C)(C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C17H20F2N4O2/c1-17(2,3)15(25)22-9-10-4-5-11(13(18)19)12(8-10)14(24)23-16-20-6-7-21-16/h4-8,13H,9H2,1-3H3,(H,22,25)(H2,20,21,23,24)
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n/an/a 1.40n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142263
PNG
(CHEMBL3759709)
Show SMILES Cc1ccc(CNC(=O)C(C)(C)C)cc1C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C17H22N4O2/c1-11-5-6-12(10-20-15(23)17(2,3)4)9-13(11)14(22)21-16-18-7-8-19-16/h5-9H,10H2,1-4H3,(H,20,23)(H2,18,19,21,22)
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n/an/a 2.40n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142264
PNG
(CHEMBL3758186)
Show SMILES CCC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C17H21ClN4O2/c1-4-17(2,3)15(24)21-10-11-5-6-13(18)12(9-11)14(23)22-16-19-7-8-20-16/h5-9H,4,10H2,1-3H3,(H,21,24)(H2,19,20,22,23)
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n/an/a 0.853n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142265
PNG
(CHEMBL3759119)
Show SMILES CC(C)C(=O)NCc1cc(C(=O)Nc2ncc[nH]2)c(Cl)cc1C
Show InChI InChI=1S/C16H19ClN4O2/c1-9(2)14(22)20-8-11-7-12(13(17)6-10(11)3)15(23)21-16-18-4-5-19-16/h4-7,9H,8H2,1-3H3,(H,20,22)(H2,18,19,21,23)
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n/an/a 13n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142255
PNG
(CHEMBL3758222)
Show SMILES CCC(=O)NCc1cnc(C(F)F)c(c1)C(=O)Nc1nc(C)c([nH]1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H20F5N5O2/c1-3-16(33)28-9-12-8-15(18(19(23)24)29-10-12)20(34)32-21-30-11(2)17(31-21)13-4-6-14(7-5-13)22(25,26)27/h4-8,10,19H,3,9H2,1-2H3,(H,28,33)(H2,30,31,32,34)
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n/an/a 10n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142259
PNG
(CHEMBL3760103)
Show SMILES CC(C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C16H18F2N4O2/c1-9(2)14(23)21-8-10-3-4-11(13(17)18)12(7-10)15(24)22-16-19-5-6-20-16/h3-7,9,13H,8H2,1-2H3,(H,21,23)(H2,19,20,22,24)
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n/an/a 2.5n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142260
PNG
(CHEMBL3760032)
Show SMILES CC[C@H](C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C17H20F2N4O2/c1-3-10(2)15(24)22-9-11-4-5-12(14(18)19)13(8-11)16(25)23-17-20-6-7-21-17/h4-8,10,14H,3,9H2,1-2H3,(H,22,24)(H2,20,21,23,25)/t10-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142261
PNG
(CHEMBL3758743)
Show SMILES CC(C)(C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C17H20F2N4O2/c1-17(2,3)15(25)22-9-10-4-5-11(13(18)19)12(8-10)14(24)23-16-20-6-7-21-16/h4-8,13H,9H2,1-3H3,(H,22,25)(H2,20,21,23,24)
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n/an/a 0.676n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142263
PNG
(CHEMBL3759709)
Show SMILES Cc1ccc(CNC(=O)C(C)(C)C)cc1C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C17H22N4O2/c1-11-5-6-12(10-20-15(23)17(2,3)4)9-13(11)14(22)21-16-18-7-8-19-16/h5-9H,10H2,1-4H3,(H,20,23)(H2,18,19,21,22)
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142264
PNG
(CHEMBL3758186)
Show SMILES CCC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C17H21ClN4O2/c1-4-17(2,3)15(24)21-10-11-5-6-13(18)12(9-11)14(23)22-16-19-7-8-20-16/h5-9H,4,10H2,1-3H3,(H,21,24)(H2,19,20,22,23)
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n/an/a 0.385n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142265
PNG
(CHEMBL3759119)
Show SMILES CC(C)C(=O)NCc1cc(C(=O)Nc2ncc[nH]2)c(Cl)cc1C
Show InChI InChI=1S/C16H19ClN4O2/c1-9(2)14(22)20-8-11-7-12(13(17)6-10(11)3)15(23)21-16-18-4-5-19-16/h4-7,9H,8H2,1-3H3,(H,20,22)(H2,18,19,21,23)
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n/an/a 2.30n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50142266
PNG
(CHEMBL3759468)
Show SMILES COc1cc(CNC(=O)c2cc(nc(C)n2)-c2nnn(C[C@H]3CO[C@H](CO)CO3)n2)ccc1F
Show InChI InChI=1S/C21H24FN7O5/c1-12-24-17(20-26-28-29(27-20)8-14-10-34-15(9-30)11-33-14)6-18(25-12)21(31)23-7-13-3-4-16(22)19(5-13)32-2/h3-6,14-15,30H,7-11H2,1-2H3,(H,23,31)/t14-,15+/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


J Med Chem 59: 313-27 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01434
BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50142266
PNG
(CHEMBL3759468)
Show SMILES COc1cc(CNC(=O)c2cc(nc(C)n2)-c2nnn(C[C@H]3CO[C@H](CO)CO3)n2)ccc1F
Show InChI InChI=1S/C21H24FN7O5/c1-12-24-17(20-26-28-29(27-20)8-14-10-34-15(9-30)11-33-14)6-18(25-12)21(31)23-7-13-3-4-16(22)19(5-13)32-2/h3-6,14-15,30H,7-11H2,1-2H3,(H,23,31)/t14-,15+/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


J Med Chem 59: 313-27 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01434
BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50142266
PNG
(CHEMBL3759468)
Show SMILES COc1cc(CNC(=O)c2cc(nc(C)n2)-c2nnn(C[C@H]3CO[C@H](CO)CO3)n2)ccc1F
Show InChI InChI=1S/C21H24FN7O5/c1-12-24-17(20-26-28-29(27-20)8-14-10-34-15(9-30)11-33-14)6-18(25-12)21(31)23-7-13-3-4-16(22)19(5-13)32-2/h3-6,14-15,30H,7-11H2,1-2H3,(H,23,31)/t14-,15+/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 59: 313-27 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01434
BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50142266
PNG
(CHEMBL3759468)
Show SMILES COc1cc(CNC(=O)c2cc(nc(C)n2)-c2nnn(C[C@H]3CO[C@H](CO)CO3)n2)ccc1F
Show InChI InChI=1S/C21H24FN7O5/c1-12-24-17(20-26-28-29(27-20)8-14-10-34-15(9-30)11-33-14)6-18(25-12)21(31)23-7-13-3-4-16(22)19(5-13)32-2/h3-6,14-15,30H,7-11H2,1-2H3,(H,23,31)/t14-,15+/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes assessed as reduction of diclofenac metabolism after 8 mins


J Med Chem 59: 313-27 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01434
BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Mitochondrial complex V; ATP synthase


(Bos taurus)
BDBM50142256
PNG
(4-(4-tert-Butyl-benzenesulfonyl)-1-(3H-imidazol-4-...)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N1CC(CCc2ccccc2)N(Cc2cnc[nH]2)c2ccccc2C1
Show InChI InChI=1S/C31H36N4O2S/c1-31(2,3)26-14-17-29(18-15-26)38(36,37)34-20-25-11-7-8-12-30(25)35(21-27-19-32-23-33-27)28(22-34)16-13-24-9-5-4-6-10-24/h4-12,14-15,17-19,23,28H,13,16,20-22H2,1-3H3,(H,32,33)
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Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine mitochondrial F1F0-ATP synthase


Bioorg Med Chem Lett 14: 1031-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.052
BindingDB Entry DOI: 10.7270/Q2D50MCF
More data for this
Ligand-Target Pair
Mitochondrial complex V; ATP synthase


(Bos taurus)
BDBM50142256
PNG
(4-(4-tert-Butyl-benzenesulfonyl)-1-(3H-imidazol-4-...)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N1CC(CCc2ccccc2)N(Cc2cnc[nH]2)c2ccccc2C1
Show InChI InChI=1S/C31H36N4O2S/c1-31(2,3)26-14-17-29(18-15-26)38(36,37)34-20-25-11-7-8-12-30(25)35(21-27-19-32-23-33-27)28(22-34)16-13-24-9-5-4-6-10-24/h4-12,14-15,17-19,23,28H,13,16,20-22H2,1-3H3,(H,32,33)
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n/an/a 8n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine mitochondrial F1F0-ATP synthase


Bioorg Med Chem Lett 14: 1031-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.052
BindingDB Entry DOI: 10.7270/Q2D50MCF
More data for this
Ligand-Target Pair
Mitochondrial complex V; ATP synthase


(Bos taurus)
BDBM50142258
PNG
(4-(4-tert-Butyl-benzenesulfonyl)-1-(5-methyl-3H-im...)
Show SMILES Cc1nc[nH]c1CN1C(CCc2ccccc2)CN(Cc2ccccc12)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C32H38N4O2S/c1-24-30(34-23-33-24)22-36-28(17-14-25-10-6-5-7-11-25)21-35(20-26-12-8-9-13-31(26)36)39(37,38)29-18-15-27(16-19-29)32(2,3)4/h5-13,15-16,18-19,23,28H,14,17,20-22H2,1-4H3,(H,33,34)
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n/an/a 77n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase


Bioorg Med Chem Lett 14: 1031-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.052
BindingDB Entry DOI: 10.7270/Q2D50MCF
More data for this
Ligand-Target Pair
Mitochondrial complex V; ATP synthase


(Bos taurus)
BDBM50142258
PNG
(4-(4-tert-Butyl-benzenesulfonyl)-1-(5-methyl-3H-im...)
Show SMILES Cc1nc[nH]c1CN1C(CCc2ccccc2)CN(Cc2ccccc12)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C32H38N4O2S/c1-24-30(34-23-33-24)22-36-28(17-14-25-10-6-5-7-11-25)21-35(20-26-12-8-9-13-31(26)36)39(37,38)29-18-15-27(16-19-29)32(2,3)4/h5-13,15-16,18-19,23,28H,14,17,20-22H2,1-4H3,(H,33,34)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase


Bioorg Med Chem Lett 14: 1031-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.052
BindingDB Entry DOI: 10.7270/Q2D50MCF
More data for this
Ligand-Target Pair
Mitochondrial complex V; ATP synthase


(Bos taurus)
BDBM50142274
PNG
(4-(3,4-Dichloro-benzenesulfonyl)-1-(5-methyl-3H-im...)
Show SMILES Cc1nc[nH]c1CN1C(CCc2ccccc2)CN(Cc2ccccc12)S(=O)(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C28H28Cl2N4O2S/c1-20-27(32-19-31-20)18-34-23(12-11-21-7-3-2-4-8-21)17-33(16-22-9-5-6-10-28(22)34)37(35,36)24-13-14-25(29)26(30)15-24/h2-10,13-15,19,23H,11-12,16-18H2,1H3,(H,31,32)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine mitochondrial F1F0-ATP synthase


Bioorg Med Chem Lett 14: 1031-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.052
BindingDB Entry DOI: 10.7270/Q2D50MCF
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142263
PNG
(CHEMBL3759709)
Show SMILES Cc1ccc(CNC(=O)C(C)(C)C)cc1C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C17H22N4O2/c1-11-5-6-12(10-20-15(23)17(2,3)4)9-13(11)14(22)21-16-18-7-8-19-16/h5-9H,10H2,1-4H3,(H,20,23)(H2,18,19,21,22)
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n/an/a 4.60n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta...


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142261
PNG
(CHEMBL3758743)
Show SMILES CC(C)(C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C17H20F2N4O2/c1-17(2,3)15(25)22-9-10-4-5-11(13(18)19)12(8-10)14(24)23-16-20-6-7-21-16/h4-8,13H,9H2,1-3H3,(H,22,25)(H2,20,21,23,24)
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n/an/a 3.30n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta...


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142260
PNG
(CHEMBL3760032)
Show SMILES CC[C@H](C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C17H20F2N4O2/c1-3-10(2)15(24)22-9-11-4-5-12(14(18)19)13(8-11)16(25)23-17-20-6-7-21-17/h4-8,10,14H,3,9H2,1-2H3,(H,22,24)(H2,20,21,23,25)/t10-/m0/s1
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n/an/a 8.90n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta...


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142259
PNG
(CHEMBL3760103)
Show SMILES CC(C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C16H18F2N4O2/c1-9(2)14(23)21-8-10-3-4-11(13(17)18)12(7-10)15(24)22-16-19-5-6-20-16/h3-7,9,13H,8H2,1-2H3,(H,21,23)(H2,19,20,22,24)
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n/an/a 3.20n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta...


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142255
PNG
(CHEMBL3758222)
Show SMILES CCC(=O)NCc1cnc(C(F)F)c(c1)C(=O)Nc1nc(C)c([nH]1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H20F5N5O2/c1-3-16(33)28-9-12-8-15(18(19(23)24)29-10-12)20(34)32-21-30-11(2)17(31-21)13-4-6-14(7-5-13)22(25,26)27/h4-8,10,19H,3,9H2,1-2H3,(H,28,33)(H2,30,31,32,34)
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n/an/a 98n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta...


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50142258
PNG
(4-(4-tert-Butyl-benzenesulfonyl)-1-(5-methyl-3H-im...)
Show SMILES Cc1nc[nH]c1CN1C(CCc2ccccc2)CN(Cc2ccccc12)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C32H38N4O2S/c1-24-30(34-23-33-24)22-36-28(17-14-25-10-6-5-7-11-25)21-35(20-26-12-8-9-13-31(26)36)39(37,38)29-18-15-27(16-19-29)32(2,3)4/h5-13,15-16,18-19,23,28H,14,17,20-22H2,1-4H3,(H,33,34)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against cytochrome P450 2C9


Bioorg Med Chem Lett 14: 1031-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.052
BindingDB Entry DOI: 10.7270/Q2D50MCF
More data for this
Ligand-Target Pair
Mitochondrial complex V; ATP synthase


(Bos taurus)
BDBM50142274
PNG
(4-(3,4-Dichloro-benzenesulfonyl)-1-(5-methyl-3H-im...)
Show SMILES Cc1nc[nH]c1CN1C(CCc2ccccc2)CN(Cc2ccccc12)S(=O)(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C28H28Cl2N4O2S/c1-20-27(32-19-31-20)18-34-23(12-11-21-7-3-2-4-8-21)17-33(16-22-9-5-6-10-28(22)34)37(35,36)24-13-14-25(29)26(30)15-24/h2-10,13-15,19,23H,11-12,16-18H2,1H3,(H,31,32)
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n/an/a 22n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase


Bioorg Med Chem Lett 14: 1031-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.052
BindingDB Entry DOI: 10.7270/Q2D50MCF
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50142256
PNG
(4-(4-tert-Butyl-benzenesulfonyl)-1-(3H-imidazol-4-...)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N1CC(CCc2ccccc2)N(Cc2cnc[nH]2)c2ccccc2C1
Show InChI InChI=1S/C31H36N4O2S/c1-31(2,3)26-14-17-29(18-15-26)38(36,37)34-20-25-11-7-8-12-30(25)35(21-27-19-32-23-33-27)28(22-34)16-13-24-9-5-4-6-10-24/h4-12,14-15,17-19,23,28H,13,16,20-22H2,1-3H3,(H,32,33)
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n/an/a 38n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against ccytochrome P450 2C9


Bioorg Med Chem Lett 14: 1031-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.052
BindingDB Entry DOI: 10.7270/Q2D50MCF
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50142274
PNG
(4-(3,4-Dichloro-benzenesulfonyl)-1-(5-methyl-3H-im...)
Show SMILES Cc1nc[nH]c1CN1C(CCc2ccccc2)CN(Cc2ccccc12)S(=O)(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C28H28Cl2N4O2S/c1-20-27(32-19-31-20)18-34-23(12-11-21-7-3-2-4-8-21)17-33(16-22-9-5-6-10-28(22)34)37(35,36)24-13-14-25(29)26(30)15-24/h2-10,13-15,19,23H,11-12,16-18H2,1H3,(H,31,32)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against cytochrome P450 2C9


Bioorg Med Chem Lett 14: 1031-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.052
BindingDB Entry DOI: 10.7270/Q2D50MCF
More data for this
Ligand-Target Pair