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PubMed code 8411014

Compile data set for download or QSAR
Found 20 hits of Enzyme Inhibition Constant Data   
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-A synthase


(Rattus norvegicus)		BDBM50045948
PNG
(4-(3-Imidazol-1-yl-phenyl)-2,6-dimethyl-1,4-dihydr...)
Show SMILES CCOC(=O)C1C(C(C(=O)OCC)=C(C)N=C1C)c1cccc(c1)-n1ccnc1 |c:15,t:12|
Show InChI InChI=1S/C22H25N3O4/c1-5-28-21(26)18-14(3)24-15(4)19(22(27)29-6-2)20(18)16-8-7-9-17(12-16)25-11-10-23-13-25/h7-13,18,20H,5-6H2,1-4H3
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n/an/a 170n/an/an/an/an/an/a



Farmitalia Carlo Erba

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane B2 production in rat whole blood.

J Med Chem 36: 2964-72 (1993)


BindingDB Entry DOI: 10.7270/Q22R3S9H
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)		BDBM50045939
PNG
(4-(3-Imidazol-1-yl-phenyl)-2,6-dimethyl-1,4-dihydr...)
Show SMILES CCOC(=O)C1C(C(C(=O)OCCN(C)Cc2ccccc2)=C(C)N=C1C)c1cccc(c1)-n1ccnc1 |c:25,t:22|
Show InChI InChI=1S/C30H34N4O4/c1-5-37-29(35)26-21(2)32-22(3)27(28(26)24-12-9-13-25(18-24)34-15-14-31-20-34)30(36)38-17-16-33(4)19-23-10-7-6-8-11-23/h6-15,18,20,26,28H,5,16-17,19H2,1-4H3
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n/an/a 220n/an/an/an/an/an/a



Farmitalia Carlo Erba

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane B2 production in rat whole blood.

J Med Chem 36: 2964-72 (1993)


BindingDB Entry DOI: 10.7270/Q22R3S9H
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)		BDBM50045944
PNG
(4-(3-Imidazol-1-yl-phenyl)-2,6-dimethyl-1,4-dihydr...)
Show SMILES CCOC(=O)C1=C(C)N=C(C)C(C1c1cccc(c1)-n1ccnc1)C(=O)OC |c:5,t:8|
Show InChI InChI=1S/C21H23N3O4/c1-5-28-21(26)18-14(3)23-13(2)17(20(25)27-4)19(18)15-7-6-8-16(11-15)24-10-9-22-12-24/h6-12,17,19H,5H2,1-4H3
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n/an/a 240n/an/an/an/an/an/a



Farmitalia Carlo Erba

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane B2 production in rat whole blood.

J Med Chem 36: 2964-72 (1993)


BindingDB Entry DOI: 10.7270/Q22R3S9H
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)		BDBM50045952
PNG
(5-Acetyl-4-(3-imidazol-1-yl-phenyl)-2,6-dimethyl-1...)
Show SMILES COC(=O)C1=C(C)N=C(C)C(C1c1cccc(c1)-n1ccnc1)C(C)=O |c:4,t:7|
Show InChI InChI=1S/C20H21N3O3/c1-12-17(14(3)24)19(18(13(2)22-12)20(25)26-4)15-6-5-7-16(10-15)23-9-8-21-11-23/h5-11,17,19H,1-4H3
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n/an/a 260n/an/an/an/an/an/a



Farmitalia Carlo Erba

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane B2 production in rat whole blood.

J Med Chem 36: 2964-72 (1993)


BindingDB Entry DOI: 10.7270/Q22R3S9H
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)		BDBM50045943
PNG
(4-(3-Imidazol-1-yl-phenyl)-2,6-dimethyl-1,4-dihydr...)
Show SMILES COC(=O)C1C(C(C(=O)OC)=C(C)N=C1C)c1cccc(c1)-n1ccnc1 |c:13,t:10|
Show InChI InChI=1S/C20H21N3O4/c1-12-16(19(24)26-3)18(17(13(2)22-12)20(25)27-4)14-6-5-7-15(10-14)23-9-8-21-11-23/h5-11,16,18H,1-4H3
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n/an/a 270n/an/an/an/an/an/a



Farmitalia Carlo Erba

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane B2 production in rat whole blood.

J Med Chem 36: 2964-72 (1993)


BindingDB Entry DOI: 10.7270/Q22R3S9H
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)		BDBM50045949
PNG
(2,6-Dimethyl-4-(3-pyridin-3-yl-phenyl)-1,4-dihydro...)
Show SMILES CCOC(=O)C1C(C(C(=O)OCC)=C(C)N=C1C)c1cccc(c1)-c1cccnc1 |c:15,t:12|
Show InChI InChI=1S/C24H26N2O4/c1-5-29-23(27)20-15(3)26-16(4)21(24(28)30-6-2)22(20)18-10-7-9-17(13-18)19-11-8-12-25-14-19/h7-14,20,22H,5-6H2,1-4H3
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n/an/a 280n/an/an/an/an/an/a



Farmitalia Carlo Erba

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane B2 production in rat whole blood.

J Med Chem 36: 2964-72 (1993)


BindingDB Entry DOI: 10.7270/Q22R3S9H
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)		BDBM50045946
PNG
(2-(2-Amino-ethoxymethyl)-4-(3-imidazol-1-yl-phenyl...)
Show SMILES CCOC(=O)C1=C(COCCN)N=C(C)C(C1c1cccc(c1)-n1ccnc1)C(=O)OC |c:5,t:12|
Show InChI InChI=1S/C23H28N4O5/c1-4-32-23(29)21-18(13-31-11-8-24)26-15(2)19(22(28)30-3)20(21)16-6-5-7-17(12-16)27-10-9-25-14-27/h5-7,9-10,12,14,19-20H,4,8,11,13,24H2,1-3H3
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n/an/a 300n/an/an/an/an/an/a



Farmitalia Carlo Erba

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane B2 production in rat whole blood.

J Med Chem 36: 2964-72 (1993)


BindingDB Entry DOI: 10.7270/Q22R3S9H
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)		BDBM50045954
PNG
(4-(3-Imidazol-1-yl-phenyl)-2-methoxymethyl-6-methy...)
Show SMILES CCOC(=O)C1=C(COC)N=C(C)C(C1c1cccc(c1)-n1ccnc1)C(=O)OC |c:5,t:10|
Show InChI InChI=1S/C22H25N3O5/c1-5-30-22(27)20-17(12-28-3)24-14(2)18(21(26)29-4)19(20)15-7-6-8-16(11-15)25-10-9-23-13-25/h6-11,13,18-19H,5,12H2,1-4H3
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n/an/a 400n/an/an/an/an/an/a



Farmitalia Carlo Erba

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane B2 production in rat whole blood.

J Med Chem 36: 2964-72 (1993)


BindingDB Entry DOI: 10.7270/Q22R3S9H
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)		BDBM50045947
PNG
(4-(3-Imidazol-1-yl-phenyl)-1,2,6-trimethyl-1,4-dih...)
Show SMILES CCOC(=O)C1=C(C)N(C)C(C)=C(C1c1cccc(c1)-n1ccnc1)C(=O)OCC |c:5,11|
Show InChI InChI=1S/C23H27N3O4/c1-6-29-22(27)19-15(3)25(5)16(4)20(23(28)30-7-2)21(19)17-9-8-10-18(13-17)26-12-11-24-14-26/h8-14,21H,6-7H2,1-5H3
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n/an/a 640n/an/an/an/an/an/a



Farmitalia Carlo Erba

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane B2 production in rat whole blood.

J Med Chem 36: 2964-72 (1993)


BindingDB Entry DOI: 10.7270/Q22R3S9H
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)		BDBM50045940
PNG
(2-[2-(2-Carboxy-benzoylamino)-ethoxymethyl]-4-(3-i...)
Show SMILES CCOC(=O)C1=C(COCCNC(=O)c2ccccc2C(O)=O)N=C(C)C(C1c1cccc(c1)-n1ccnc1)C(=O)OC |c:5,t:24|
Show InChI InChI=1S/C31H32N4O8/c1-4-43-31(40)27-24(17-42-15-13-33-28(36)22-10-5-6-11-23(22)29(37)38)34-19(2)25(30(39)41-3)26(27)20-8-7-9-21(16-20)35-14-12-32-18-35/h5-12,14,16,18,25-26H,4,13,15,17H2,1-3H3,(H,33,36)(H,37,38)
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n/an/a 700n/an/an/an/an/an/a



Farmitalia Carlo Erba

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane B2 production in rat whole blood.

J Med Chem 36: 2964-72 (1993)


BindingDB Entry DOI: 10.7270/Q22R3S9H
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)		BDBM50045941
PNG
(4-(3-Imidazol-1-ylmethyl-phenyl)-2,6-dimethyl-1,4-...)
Show SMILES CCOC(=O)C1C(C(C(=O)OCC)=C(C)N=C1C)c1cccc(Cn2ccnc2)c1 |c:15,t:12|
Show InChI InChI=1S/C23H27N3O4/c1-5-29-22(27)19-15(3)25-16(4)20(23(28)30-6-2)21(19)18-9-7-8-17(12-18)13-26-11-10-24-14-26/h7-12,14,19,21H,5-6,13H2,1-4H3
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n/an/a 730n/an/an/an/an/an/a



Farmitalia Carlo Erba

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane B2 production in rat whole blood.

J Med Chem 36: 2964-72 (1993)


BindingDB Entry DOI: 10.7270/Q22R3S9H
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)		BDBM50045942
PNG
(4-(2-Imidazol-1-yl-phenyl)-2,6-dimethyl-1,4-dihydr...)
Show SMILES CCOC(=O)C1C(C(C(=O)OCC)=C(C)N=C1C)c1ccccc1-n1ccnc1 |c:15,t:12|
Show InChI InChI=1S/C22H25N3O4/c1-5-28-21(26)18-14(3)24-15(4)19(22(27)29-6-2)20(18)16-9-7-8-10-17(16)25-12-11-23-13-25/h7-13,18,20H,5-6H2,1-4H3
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n/an/a>1.00E+3n/an/an/an/an/an/a



Farmitalia Carlo Erba

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane B2 production in rat whole blood.

J Med Chem 36: 2964-72 (1993)


BindingDB Entry DOI: 10.7270/Q22R3S9H
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)		BDBM50045938
PNG
(4-(3-Imidazol-1-yl-phenyl)-2,6-dimethyl-1,4-dihydr...)
Show SMILES CCOC(=O)C1=C(C)N=C(C)C(C1c1cccc(c1)-n1ccnc1)C(O)=O |c:5,t:8|
Show InChI InChI=1S/C20H21N3O4/c1-4-27-20(26)17-13(3)22-12(2)16(19(24)25)18(17)14-6-5-7-15(10-14)23-9-8-21-11-23/h5-11,16,18H,4H2,1-3H3,(H,24,25)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Farmitalia Carlo Erba

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane B2 production in rat whole blood.

J Med Chem 36: 2964-72 (1993)


BindingDB Entry DOI: 10.7270/Q22R3S9H
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)		BDBM50045951
PNG
(2,6-Diethyl-4-(3-imidazol-1-yl-phenyl)-1,4-dihydro...)
Show SMILES CCOC(=O)C1C(C(C(=O)OCC)=C(CC)N=C1CC)c1cccc(c1)-n1ccnc1 |c:16,t:12|
Show InChI InChI=1S/C24H29N3O4/c1-5-18-21(23(28)30-7-3)20(22(19(6-2)26-18)24(29)31-8-4)16-10-9-11-17(14-16)27-13-12-25-15-27/h9-15,20-21H,5-8H2,1-4H3
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n/an/a>1.00E+3n/an/an/an/an/an/a



Farmitalia Carlo Erba

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane B2 production in rat whole blood.

J Med Chem 36: 2964-72 (1993)


BindingDB Entry DOI: 10.7270/Q22R3S9H
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)		BDBM50045955
PNG
(2,6-Dimethyl-4-(3-pyridin-3-yl-phenyl)-1,4-dihydro...)
Show SMILES CC(C)COC(=O)C1C(C(C(=O)OCC(C)C)=C(C)N=C1C)c1cccc(c1)-c1cccnc1 |c:19,t:16|
Show InChI InChI=1S/C28H34N2O4/c1-17(2)15-33-27(31)24-19(5)30-20(6)25(28(32)34-16-18(3)4)26(24)22-10-7-9-21(13-22)23-11-8-12-29-14-23/h7-14,17-18,24,26H,15-16H2,1-6H3
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n/an/a>1.00E+3n/an/an/an/an/an/a



Farmitalia Carlo Erba

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane B2 production in rat whole blood.

J Med Chem 36: 2964-72 (1993)


BindingDB Entry DOI: 10.7270/Q22R3S9H
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)		BDBM50045953
PNG
(4-(3-Imidazol-1-yl-phenyl)-2,6-dimethyl-pyridine-3...)
Show SMILES CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccc(c1)-n1ccnc1
Show InChI InChI=1S/C22H23N3O4/c1-5-28-21(26)18-14(3)24-15(4)19(22(27)29-6-2)20(18)16-8-7-9-17(12-16)25-11-10-23-13-25/h7-13H,5-6H2,1-4H3
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n/an/a>1.00E+3n/an/an/an/an/an/a



Farmitalia Carlo Erba

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane B2 production in rat whole blood.

J Med Chem 36: 2964-72 (1993)


BindingDB Entry DOI: 10.7270/Q22R3S9H
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)		BDBM50045950
PNG
(4-(4-Imidazol-1-yl-phenyl)-2,6-dimethyl-1,4-dihydr...)
Show SMILES CCOC(=O)C1C(C(C(=O)OCC)=C(C)N=C1C)c1ccc(cc1)-n1ccnc1 |c:15,t:12|
Show InChI InChI=1S/C22H25N3O4/c1-5-28-21(26)18-14(3)24-15(4)19(22(27)29-6-2)20(18)16-7-9-17(10-8-16)25-12-11-23-13-25/h7-13,18,20H,5-6H2,1-4H3
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n/an/a>1.00E+3n/an/an/an/an/an/a



Farmitalia Carlo Erba

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane B2 production in rat whole blood.

J Med Chem 36: 2964-72 (1993)


BindingDB Entry DOI: 10.7270/Q22R3S9H
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)		BDBM50045945
PNG
(2,6-Dimethyl-4-(3-pyridin-3-yl-phenyl)-1,4-dihydro...)
Show SMILES CCOC(=O)C1C(C(C(=O)OCCN(C)Cc2ccccc2)=C(C)N=C1C)c1cccc(c1)-c1cccnc1 |c:25,t:22|
Show InChI InChI=1S/C32H35N3O4/c1-5-38-31(36)28-22(2)34-23(3)29(32(37)39-18-17-35(4)21-24-11-7-6-8-12-24)30(28)26-14-9-13-25(19-26)27-15-10-16-33-20-27/h6-16,19-20,28,30H,5,17-18,21H2,1-4H3
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n/an/a>1.00E+3n/an/an/an/an/an/a



Farmitalia Carlo Erba

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane B2 production in rat whole blood.

J Med Chem 36: 2964-72 (1993)


BindingDB Entry DOI: 10.7270/Q22R3S9H
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)		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 1.20E+3n/an/an/an/an/an/a



Farmitalia Carlo Erba

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane B2 production in rat whole blood.

J Med Chem 36: 2964-72 (1993)


BindingDB Entry DOI: 10.7270/Q22R3S9H
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)		BDBM50336640
PNG
((nifedipine) 2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-d...)
Show SMILES COC(=O)C1C(C(C(=O)OC)=C(C)N=C1C)c1ccccc1[N+]([O-])=O |c:13,t:10|
Show InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,13,15H,1-4H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Farmitalia Carlo Erba

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane B2 production in rat whole blood.

J Med Chem 36: 2964-72 (1993)


BindingDB Entry DOI: 10.7270/Q22R3S9H
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%