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Compile Data Set for Download or QSAR

Found 24 hits with Last Name = 'shepperson' and Initial = 'nb'   
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
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50014917
PNG
(4-(2-Chloro-phenyl)-2-imidazol-1-ylmethyl-6-methyl...)
Show SMILES CCOC(=O)C1=C(Cn2ccnc2)N=C(C)C(C1c1ccccc1Cl)C(=O)OC |c:5,t:14|
Show InChI InChI=1S/C21H22ClN3O4/c1-4-29-21(27)19-16(11-25-10-9-23-12-25)24-13(2)17(20(26)28-3)18(19)14-7-5-6-8-15(14)22/h5-10,12,17-18H,4,11H2,1-3H3
KEGG

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n/an/a 500n/an/an/an/an/an/a



Wyeth Research UK

Curated by ChEMBL


Assay Description
Inhibition of Thromboxane A2 synthase after oral administration of 0.03 mmol/kg


J Med Chem 33: 646-52 (1990)


BindingDB Entry DOI: 10.7270/Q25X29HP
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50368043
PNG
(CHEMBL1203671)
Show SMILES CCOC(=O)C1=C(Cn2ccnc2)N=C(Cn2ccnc2)C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC |c:5,t:14|
Show InChI InChI=1S/C24H24N6O6/c1-3-36-24(32)22-19(13-29-10-8-26-15-29)27-18(12-28-9-7-25-14-28)21(23(31)35-2)20(22)16-5-4-6-17(11-16)30(33)34/h4-11,14-15,20-21H,3,12-13H2,1-2H3
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n/an/a 600n/an/an/an/an/an/a



Wyeth Research UK

Curated by ChEMBL


Assay Description
Inhibition of Thromboxane A2 synthase after oral administration of 0.03 mmol/kg


J Med Chem 33: 646-52 (1990)


BindingDB Entry DOI: 10.7270/Q25X29HP
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50014907
PNG
(4-(2-Difluoromethoxy-phenyl)-2-imidazol-1-ylmethyl...)
Show SMILES CCOC(=O)C1=C(Cn2ccnc2)N=C(C)C(C1c1ccccc1OC(F)F)C(=O)OC |c:5,t:14|
Show InChI InChI=1S/C22H23F2N3O5/c1-4-31-21(29)19-15(11-27-10-9-25-12-27)26-13(2)17(20(28)30-3)18(19)14-7-5-6-8-16(14)32-22(23)24/h5-10,12,17-18,22H,4,11H2,1-3H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



Wyeth Research UK

Curated by ChEMBL


Assay Description
Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg


J Med Chem 33: 646-52 (1990)


BindingDB Entry DOI: 10.7270/Q25X29HP
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50368045
PNG
(CHEMBL1203652)
Show SMILES CCOC(=O)C1=C(COCc2ccncc2)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC |c:5,t:17|
Show InChI InChI=1S/C24H25N3O7/c1-4-34-24(29)22-19(14-33-13-16-8-10-25-11-9-16)26-15(2)20(23(28)32-3)21(22)17-6-5-7-18(12-17)27(30)31/h5-12,20-21H,4,13-14H2,1-3H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



Wyeth Research UK

Curated by ChEMBL


Assay Description
Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg


J Med Chem 33: 646-52 (1990)


BindingDB Entry DOI: 10.7270/Q25X29HP
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50368036
PNG
(CHEMBL1203682)
Show SMILES CCOC(=O)C1C(C(C(=O)OCC)=C(Cn2ccnc2)N=C1C)c1cccc(c1)[N+]([O-])=O |c:21,t:12|
Show InChI InChI=1S/C22H24N4O6/c1-4-31-21(27)18-14(3)24-17(12-25-10-9-23-13-25)20(22(28)32-5-2)19(18)15-7-6-8-16(11-15)26(29)30/h6-11,13,18-19H,4-5,12H2,1-3H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



Wyeth Research UK

Curated by ChEMBL


Assay Description
Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg


J Med Chem 33: 646-52 (1990)


BindingDB Entry DOI: 10.7270/Q25X29HP
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50368040
PNG
(CHEMBL1203686)
Show SMILES CCOC(=O)C1=C(Cn2ccnc2)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC(C)C |c:5,t:14|
Show InChI InChI=1S/C23H26N4O6/c1-5-32-22(28)21-18(12-26-10-9-24-13-26)25-15(4)19(23(29)33-14(2)3)20(21)16-7-6-8-17(11-16)27(30)31/h6-11,13-14,19-20H,5,12H2,1-4H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Wyeth Research UK

Curated by ChEMBL


Assay Description
Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg


J Med Chem 33: 646-52 (1990)


BindingDB Entry DOI: 10.7270/Q25X29HP
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50368033
PNG
(CHEMBL1203626)
Show SMILES CCOC(=O)C1C(C(C(=O)OC)=C(Cn2ccnc2)N=C1C)c1cccc(c1)[N+]([O-])=O |c:20,t:11|
Show InChI InChI=1S/C21H22N4O6/c1-4-31-21(27)17-13(2)23-16(11-24-9-8-22-12-24)19(20(26)30-3)18(17)14-6-5-7-15(10-14)25(28)29/h5-10,12,17-18H,4,11H2,1-3H3
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n/an/a 2.20E+3n/an/an/an/an/an/a



Wyeth Research UK

Curated by ChEMBL


Assay Description
Inhibition of Thromboxane A2 synthase after oral administration of 0.03 mmol/kg


J Med Chem 33: 646-52 (1990)


BindingDB Entry DOI: 10.7270/Q25X29HP
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50368037
PNG
(CHEMBL1744226)
Show SMILES CCOC(=O)C1C(C(C(=O)OCC)=C(CCn2ccnc2)N=C1C)c1ccccc1[N+]([O-])=O |c:22,t:12|
Show InChI InChI=1S/C23H26N4O6/c1-4-32-22(28)19-15(3)25-17(10-12-26-13-11-24-14-26)21(23(29)33-5-2)20(19)16-8-6-7-9-18(16)27(30)31/h6-9,11,13-14,19-20H,4-5,10,12H2,1-3H3
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n/an/a 2.30E+3n/an/an/an/an/an/a



Wyeth Research UK

Curated by ChEMBL


Assay Description
Inhibition of Thromboxane A2 synthase after oral administration of 0.03 mmol/kg


J Med Chem 33: 646-52 (1990)


BindingDB Entry DOI: 10.7270/Q25X29HP
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM7962
PNG
(4-(2-Imidazol-1-yl-ethoxy)-benzoic acid; hydrochlo...)
Show SMILES OC(=O)c1ccc(OCCn2ccnc2)cc1
Show InChI InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Wyeth Research UK

Curated by ChEMBL


Assay Description
Inhibition of Thromboxane A2 synthase after oral administration of 0.03 mmol/kg


J Med Chem 33: 646-52 (1990)


BindingDB Entry DOI: 10.7270/Q25X29HP
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50014918
PNG
(2-Imidazol-1-ylmethyl-6-methyl-4-(2-nitro-phenyl)-...)
Show SMILES CCOC(=O)C1=C(Cn2ccnc2)N=C(C)C(C1c1ccccc1[N+]([O-])=O)C(=O)OC |c:5,t:14|
Show InChI InChI=1S/C21H22N4O6/c1-4-31-21(27)19-15(11-24-10-9-22-12-24)23-13(2)17(20(26)30-3)18(19)14-7-5-6-8-16(14)25(28)29/h5-10,12,17-18H,4,11H2,1-3H3
KEGG

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n/an/a 3.20E+3n/an/an/an/an/an/a



Wyeth Research UK

Curated by ChEMBL


Assay Description
Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg


J Med Chem 33: 646-52 (1990)


BindingDB Entry DOI: 10.7270/Q25X29HP
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50368034
PNG
(CHEMBL1203674)
Show SMILES CCOC(=O)C1=C(Cn2ccnc2)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC |c:5,t:14|
Show InChI InChI=1S/C21H22N4O6/c1-4-31-21(27)19-16(11-24-9-8-22-12-24)23-13(2)17(20(26)30-3)18(19)14-6-5-7-15(10-14)25(28)29/h5-10,12,17-18H,4,11H2,1-3H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Wyeth Research UK

Curated by ChEMBL


Assay Description
Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg


J Med Chem 33: 646-52 (1990)


BindingDB Entry DOI: 10.7270/Q25X29HP
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50368032
PNG
(CHEMBL1203662)
Show SMILES CCOC(=O)C1C(C(C(=O)OCC)=C(CCn2ccnc2)N=C1CCn1ccnc1)c1cccc(c1)[N+]([O-])=O |c:22,t:12|
Show InChI InChI=1S/C27H30N6O6/c1-3-38-26(34)24-21(8-12-31-14-10-28-17-31)30-22(9-13-32-15-11-29-18-32)25(27(35)39-4-2)23(24)19-6-5-7-20(16-19)33(36)37/h5-7,10-11,14-18,23-24H,3-4,8-9,12-13H2,1-2H3
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n/an/a 5.30E+3n/an/an/an/an/an/a



Wyeth Research UK

Curated by ChEMBL


Assay Description
Inhibition of Thromboxane A2 synthase after oral administration of 0.03 mmol/kg


J Med Chem 33: 646-52 (1990)


BindingDB Entry DOI: 10.7270/Q25X29HP
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50368031
PNG
(CHEMBL1203654)
Show SMILES CCOC(=O)C1C(C(C(=O)OCC)=C(CCn2ccnc2)N=C1C)c1cccc(c1)[N+]([O-])=O |c:22,t:12|
Show InChI InChI=1S/C23H26N4O6/c1-4-32-22(28)19-15(3)25-18(9-11-26-12-10-24-14-26)21(23(29)33-5-2)20(19)16-7-6-8-17(13-16)27(30)31/h6-8,10,12-14,19-20H,4-5,9,11H2,1-3H3
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n/an/a 1.10E+4n/an/an/an/an/an/a



Wyeth Research UK

Curated by ChEMBL


Assay Description
Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg


J Med Chem 33: 646-52 (1990)


BindingDB Entry DOI: 10.7270/Q25X29HP
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50368042
PNG
(CHEMBL1203687)
Show SMILES COC(=O)C1C(C(C(=O)OC)=C(Cn2ccnc2)N=C1C)c1cccc(c1)[N+]([O-])=O |c:19,t:10|
Show InChI InChI=1S/C20H20N4O6/c1-12-16(19(25)29-2)17(13-5-4-6-14(9-13)24(27)28)18(20(26)30-3)15(22-12)10-23-8-7-21-11-23/h4-9,11,16-17H,10H2,1-3H3
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n/an/a 1.18E+4n/an/an/an/an/an/a



Wyeth Research UK

Curated by ChEMBL


Assay Description
Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg


J Med Chem 33: 646-52 (1990)


BindingDB Entry DOI: 10.7270/Q25X29HP
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50368041
PNG
(CHEMBL1203653)
Show SMILES CCOC(=O)C1=C(COc2ccncc2)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC |c:5,t:16|
Show InChI InChI=1S/C23H23N3O7/c1-4-32-23(28)21-18(13-33-17-8-10-24-11-9-17)25-14(2)19(22(27)31-3)20(21)15-6-5-7-16(12-15)26(29)30/h5-12,19-20H,4,13H2,1-3H3
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n/an/a 1.28E+4n/an/an/an/an/an/a



Wyeth Research UK

Curated by ChEMBL


Assay Description
Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg


J Med Chem 33: 646-52 (1990)


BindingDB Entry DOI: 10.7270/Q25X29HP
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50014919
PNG
(4-(2,3-Dichloro-phenyl)-2-imidazol-1-ylmethyl-6-me...)
Show SMILES CCOC(=O)C1=C(Cn2ccnc2)N=C(C)C(C1c1cccc(Cl)c1Cl)C(=O)OC |c:5,t:14|
Show InChI InChI=1S/C21H21Cl2N3O4/c1-4-30-21(28)18-15(10-26-9-8-24-11-26)25-12(2)16(20(27)29-3)17(18)13-6-5-7-14(22)19(13)23/h5-9,11,16-17H,4,10H2,1-3H3
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n/an/a 1.30E+4n/an/an/an/an/an/a



Wyeth Research UK

Curated by ChEMBL


Assay Description
Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg


J Med Chem 33: 646-52 (1990)


BindingDB Entry DOI: 10.7270/Q25X29HP
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50014908
PNG
(4-(2-Chloro-3-trifluoromethyl-phenyl)-2-imidazol-1...)
Show SMILES CCOC(=O)C1=C(Cn2ccnc2)N=C(C)C(C1c1cccc(c1Cl)C(F)(F)F)C(=O)OC |c:5,t:14|
Show InChI InChI=1S/C22H21ClF3N3O4/c1-4-33-21(31)18-15(10-29-9-8-27-11-29)28-12(2)16(20(30)32-3)17(18)13-6-5-7-14(19(13)23)22(24,25)26/h5-9,11,16-17H,4,10H2,1-3H3
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n/an/a 1.60E+4n/an/an/an/an/an/a



Wyeth Research UK

Curated by ChEMBL


Assay Description
Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg


J Med Chem 33: 646-52 (1990)


BindingDB Entry DOI: 10.7270/Q25X29HP
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50368039
PNG
(CHEMBL1202293)
Show SMILES CCOC(=O)C1=C(Cn2ccnc2)N=C(C)C(C1c1c(F)cccc1Cl)C(=O)OC |c:5,t:14|
Show InChI InChI=1S/C21H21ClFN3O4/c1-4-30-21(28)18-15(10-26-9-8-24-11-26)25-12(2)16(20(27)29-3)19(18)17-13(22)6-5-7-14(17)23/h5-9,11,16,19H,4,10H2,1-3H3
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n/an/a 1.95E+4n/an/an/an/an/an/a



Wyeth Research UK

Curated by ChEMBL


Assay Description
Inhibition of Thromboxane A2 synthase after oral administration of 0.03 mmol/kg


J Med Chem 33: 646-52 (1990)


BindingDB Entry DOI: 10.7270/Q25X29HP
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50368044
PNG
(CHEMBL1203649)
Show SMILES CCOC(=O)C1=C(Cn2ccnc2)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC(C)(C)C |c:5,t:14|
Show InChI InChI=1S/C24H28N4O6/c1-6-33-22(29)21-18(13-27-11-10-25-14-27)26-15(2)19(23(30)34-24(3,4)5)20(21)16-8-7-9-17(12-16)28(31)32/h7-12,14,19-20H,6,13H2,1-5H3
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n/an/a 2.30E+4n/an/an/an/an/an/a



Wyeth Research UK

Curated by ChEMBL


Assay Description
Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg


J Med Chem 33: 646-52 (1990)


BindingDB Entry DOI: 10.7270/Q25X29HP
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50014902
PNG
(4-(2-Difluoromethoxy-phenyl)-2-imidazol-1-ylmethyl...)
Show SMILES CCOC(=O)C1C(C(C(=O)OC)=C(Cn2ccnc2)N=C1C)c1ccccc1OC(F)F |c:20,t:11|
Show InChI InChI=1S/C22H23F2N3O5/c1-4-31-21(29)17-13(2)26-15(11-27-10-9-25-12-27)19(20(28)30-3)18(17)14-7-5-6-8-16(14)32-22(23)24/h5-10,12,17-18,22H,4,11H2,1-3H3
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
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n/an/a 2.50E+4n/an/an/an/an/an/a



Wyeth Research UK

Curated by ChEMBL


Assay Description
Inhibition of Thromboxane A2 synthase after oral administration of 0.03 mmol/kg


J Med Chem 33: 646-52 (1990)


BindingDB Entry DOI: 10.7270/Q25X29HP
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50368038
PNG
(CHEMBL1203655)
Show SMILES CCOC(=O)C1=C(COCCc2ccncc2)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC |c:5,t:18|
Show InChI InChI=1S/C25H27N3O7/c1-4-35-25(30)23-20(15-34-13-10-17-8-11-26-12-9-17)27-16(2)21(24(29)33-3)22(23)18-6-5-7-19(14-18)28(31)32/h5-9,11-12,14,21-22H,4,10,13,15H2,1-3H3
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n/an/a 7.20E+4n/an/an/an/an/an/a



Wyeth Research UK

Curated by ChEMBL


Assay Description
Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg


J Med Chem 33: 646-52 (1990)


BindingDB Entry DOI: 10.7270/Q25X29HP
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50368035
PNG
(CHEMBL1203656)
Show SMILES CCOC(=O)C1=C(COCCn2ccnc2)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC |c:5,t:17|
Show InChI InChI=1S/C23H26N4O7/c1-4-34-23(29)21-18(13-33-11-10-26-9-8-24-14-26)25-15(2)19(22(28)32-3)20(21)16-6-5-7-17(12-16)27(30)31/h5-9,12,14,19-20H,4,10-11,13H2,1-3H3
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n/an/a 1.15E+5n/an/an/an/an/an/a



Wyeth Research UK

Curated by ChEMBL


Assay Description
Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg


J Med Chem 33: 646-52 (1990)


BindingDB Entry DOI: 10.7270/Q25X29HP
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50014915
PNG
(4-(2-Chloro-3-trifluoromethyl-phenyl)-2-imidazol-1...)
Show SMILES CCOC(=O)C1C(C(C(=O)OC)=C(Cn2ccnc2)N=C1C)c1cccc(c1Cl)C(F)(F)F |c:20,t:11|
Show InChI InChI=1S/C22H21ClF3N3O4/c1-4-33-21(31)16-12(2)28-15(10-29-9-8-27-11-29)18(20(30)32-3)17(16)13-6-5-7-14(19(13)23)22(24,25)26/h5-9,11,16-17H,4,10H2,1-3H3
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n/an/a 1.25E+5n/an/an/an/an/an/a



Wyeth Research UK

Curated by ChEMBL


Assay Description
Inhibition of Thromboxane A2 synthase after oral administration of 0.03 mmol/kg


J Med Chem 33: 646-52 (1990)


BindingDB Entry DOI: 10.7270/Q25X29HP
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50318494
PNG
(3-ethyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,...)
Show SMILES CCOC(=O)C1=C(C)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC |c:5,t:8|
Show InChI InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,14,16H,5H2,1-4H3
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n/an/a 1.00E+6n/an/an/an/an/an/a



Wyeth Research UK

Curated by ChEMBL


Assay Description
Inhibition of Thromboxane A2 synthase after oral administration of 0.03 mmol/kg


J Med Chem 33: 646-52 (1990)


BindingDB Entry DOI: 10.7270/Q25X29HP
More data for this
Ligand-Target Pair