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Compile Data Set for Download or QSAR

Found 271 hits with Last Name = 'müller' and Initial = 't'   
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
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50212323
PNG
((3aS,6aS)-5-methylene-6a-(naphthalen-2-ylmethyl)-h...)
Show SMILES C=C1C[C@@H]2COC(=O)[C@]2(Cc2ccc3ccccc3c2)C1
Show InChI InChI=1S/C19H18O2/c1-13-8-17-12-21-18(20)19(17,10-13)11-14-6-7-15-4-2-3-5-16(15)9-14/h2-7,9,17H,1,8,10-12H2/t17-,19+/m1/s1
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140n/an/an/an/an/an/an/an/a



UPR 9023

Curated by PDSP Ki Database




Mol Pharmacol 59: 965-73 (2001)


BindingDB Entry DOI: 10.7270/Q2125R7R
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50212323
PNG
((3aS,6aS)-5-methylene-6a-(naphthalen-2-ylmethyl)-h...)
Show SMILES C=C1C[C@@H]2COC(=O)[C@]2(Cc2ccc3ccccc3c2)C1
Show InChI InChI=1S/C19H18O2/c1-13-8-17-12-21-18(20)19(17,10-13)11-14-6-7-15-4-2-3-5-16(15)9-14/h2-7,9,17H,1,8,10-12H2/t17-,19+/m1/s1
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240n/an/an/an/an/an/an/an/a



UPR 9023

Curated by PDSP Ki Database




Mol Pharmacol 59: 965-73 (2001)


BindingDB Entry DOI: 10.7270/Q2125R7R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM92913
PNG
(Aryl 1-indanylketone, 2)
Show SMILES Nc1cc(F)cc(-c2ccc(O)c(c2)C(=O)C2CCc3ccccc23)c1O
Show InChI InChI=1S/C22H18FNO3/c23-14-10-17(22(27)19(24)11-14)13-6-8-20(25)18(9-13)21(26)16-7-5-12-3-1-2-4-15(12)16/h1-4,6,8-11,16,25,27H,5,7,24H2
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300 -34.7n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50212323
PNG
((3aS,6aS)-5-methylene-6a-(naphthalen-2-ylmethyl)-h...)
Show SMILES C=C1C[C@@H]2COC(=O)[C@]2(Cc2ccc3ccccc3c2)C1
Show InChI InChI=1S/C19H18O2/c1-13-8-17-12-21-18(20)19(17,10-13)11-14-6-7-15-4-2-3-5-16(15)9-14/h2-7,9,17H,1,8,10-12H2/t17-,19+/m1/s1
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500n/an/an/an/an/an/an/an/a



UPR 9023

Curated by PDSP Ki Database




Mol Pharmacol 59: 965-73 (2001)


BindingDB Entry DOI: 10.7270/Q2125R7R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM92912
PNG
(Aryl 1-indanylketone, 1)
Show SMILES Oc1c(cc(cc1N(=O)=O)-c1cc(F)cc(c1O)N(=O)=O)C(=O)C1CCc2ccccc12
Show InChI InChI=1S/C22H15FN2O7/c23-13-9-16(21(27)19(10-13)25(31)32)12-7-17(22(28)18(8-12)24(29)30)20(26)15-6-5-11-3-1-2-4-14(11)15/h1-4,7-10,15,27-28H,5-6H2
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520 -33.5n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM92915
PNG
(Aryl 1-indanylketone, 4)
Show SMILES COc1ccc(cc1C(=O)C1CCc2ccccc12)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C24H19F3O3/c1-29-22-13-9-17(15-6-10-18(11-7-15)30-24(25,26)27)14-21(22)23(28)20-12-8-16-4-2-3-5-19(16)20/h2-7,9-11,13-14,20H,8,12H2,1H3
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1.20E+3 -31.5n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM92914
PNG
(Aryl 1-indanylketone, 3)
Show SMILES COc1ccc(F)cc1-c1cc(N)c(O)c(c1)C(=O)C1CCc2ccccc12
Show InChI InChI=1S/C23H20FNO3/c1-28-21-9-7-15(24)12-18(21)14-10-19(23(27)20(25)11-14)22(26)17-8-6-13-4-2-3-5-16(13)17/h2-5,7,9-12,17,27H,6,8,25H2,1H3
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1.70E+3 -30.7n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
Cyclophilin B (CypB)


(Homo sapiens (Human))
BDBM92915
PNG
(Aryl 1-indanylketone, 4)
Show SMILES COc1ccc(cc1C(=O)C1CCc2ccccc12)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C24H19F3O3/c1-29-22-13-9-17(15-6-10-18(11-7-15)30-24(25,26)27)14-21(22)23(28)20-12-8-16-4-2-3-5-19(16)20/h2-7,9-11,13-14,20H,8,12H2,1H3
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2.10E+3 -30.2n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
Cyclophilin D (CypD)


(Homo sapiens (Human))
BDBM92912
PNG
(Aryl 1-indanylketone, 1)
Show SMILES Oc1c(cc(cc1N(=O)=O)-c1cc(F)cc(c1O)N(=O)=O)C(=O)C1CCc2ccccc12
Show InChI InChI=1S/C22H15FN2O7/c23-13-9-16(21(27)19(10-13)25(31)32)12-7-17(22(28)18(8-12)24(29)30)20(26)15-6-5-11-3-1-2-4-14(11)15/h1-4,7-10,15,27-28H,5-6H2
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2.42E+3 -29.9n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
Cyclophilin D (CypD)


(Homo sapiens (Human))
BDBM92913
PNG
(Aryl 1-indanylketone, 2)
Show SMILES Nc1cc(F)cc(-c2ccc(O)c(c2)C(=O)C2CCc3ccccc23)c1O
Show InChI InChI=1S/C22H18FNO3/c23-14-10-17(22(27)19(24)11-14)13-6-8-20(25)18(9-13)21(26)16-7-5-12-3-1-2-4-15(12)16/h1-4,6,8-11,16,25,27H,5,7,24H2
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6.28E+3 -27.7n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
Cyclophilin B (CypB)


(Homo sapiens (Human))
BDBM92914
PNG
(Aryl 1-indanylketone, 3)
Show SMILES COc1ccc(F)cc1-c1cc(N)c(O)c(c1)C(=O)C1CCc2ccccc12
Show InChI InChI=1S/C23H20FNO3/c1-28-21-9-7-15(24)12-18(21)14-10-19(23(27)20(25)11-14)22(26)17-8-6-13-4-2-3-5-16(13)17/h2-5,7,9-12,17,27H,6,8,25H2,1H3
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8.60E+3 -27.0n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM92916
PNG
(Aryl 1-indanylketone, 5)
Show SMILES COc1ccc(cc1C(=O)C1CCc2ccccc12)C(F)(F)F
Show InChI InChI=1S/C18H15F3O2/c1-23-16-9-7-12(18(19,20)21)10-15(16)17(22)14-8-6-11-4-2-3-5-13(11)14/h2-5,7,9-10,14H,6,8H2,1H3
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1.00E+4 -26.6n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50212323
PNG
((3aS,6aS)-5-methylene-6a-(naphthalen-2-ylmethyl)-h...)
Show SMILES C=C1C[C@@H]2COC(=O)[C@]2(Cc2ccc3ccccc3c2)C1
Show InChI InChI=1S/C19H18O2/c1-13-8-17-12-21-18(20)19(17,10-13)11-14-6-7-15-4-2-3-5-16(15)9-14/h2-7,9,17H,1,8,10-12H2/t17-,19+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



UPR 9023

Curated by PDSP Ki Database




Mol Pharmacol 59: 965-73 (2001)


BindingDB Entry DOI: 10.7270/Q2125R7R
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50212323
PNG
((3aS,6aS)-5-methylene-6a-(naphthalen-2-ylmethyl)-h...)
Show SMILES C=C1C[C@@H]2COC(=O)[C@]2(Cc2ccc3ccccc3c2)C1
Show InChI InChI=1S/C19H18O2/c1-13-8-17-12-21-18(20)19(17,10-13)11-14-6-7-15-4-2-3-5-16(15)9-14/h2-7,9,17H,1,8,10-12H2/t17-,19+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



UPR 9023

Curated by PDSP Ki Database




Mol Pharmacol 59: 965-73 (2001)


BindingDB Entry DOI: 10.7270/Q2125R7R
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50212323
PNG
((3aS,6aS)-5-methylene-6a-(naphthalen-2-ylmethyl)-h...)
Show SMILES C=C1C[C@@H]2COC(=O)[C@]2(Cc2ccc3ccccc3c2)C1
Show InChI InChI=1S/C19H18O2/c1-13-8-17-12-21-18(20)19(17,10-13)11-14-6-7-15-4-2-3-5-16(15)9-14/h2-7,9,17H,1,8,10-12H2/t17-,19+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



UPR 9023

Curated by PDSP Ki Database




Mol Pharmacol 59: 965-73 (2001)


BindingDB Entry DOI: 10.7270/Q2125R7R
More data for this
Ligand-Target Pair
Cyclophilin B (CypB)


(Homo sapiens (Human))
BDBM92913
PNG
(Aryl 1-indanylketone, 2)
Show SMILES Nc1cc(F)cc(-c2ccc(O)c(c2)C(=O)C2CCc3ccccc23)c1O
Show InChI InChI=1S/C22H18FNO3/c23-14-10-17(22(27)19(24)11-14)13-6-8-20(25)18(9-13)21(26)16-7-5-12-3-1-2-4-15(12)16/h1-4,6,8-11,16,25,27H,5,7,24H2
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1.20E+4 -26.2n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM92918
PNG
(Benzofuranone, 7)
Show SMILES COc1ccc2OC(=O)C3(CC(C)c4ccccc34)c2c1
Show InChI InChI=1S/C18H16O3/c1-11-10-18(14-6-4-3-5-13(11)14)15-9-12(20-2)7-8-16(15)21-17(18)19/h3-9,11H,10H2,1-2H3
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2.10E+4 -24.9n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase-like 1 (PPIL1)


(Homo sapiens (Human))
BDBM92912
PNG
(Aryl 1-indanylketone, 1)
Show SMILES Oc1c(cc(cc1N(=O)=O)-c1cc(F)cc(c1O)N(=O)=O)C(=O)C1CCc2ccccc12
Show InChI InChI=1S/C22H15FN2O7/c23-13-9-16(21(27)19(10-13)25(31)32)12-7-17(22(28)18(8-12)24(29)30)20(26)15-6-5-11-3-1-2-4-14(11)15/h1-4,7-10,15,27-28H,5-6H2
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2.90E+4 -24.2n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
Cyclophilin B (CypB)


(Homo sapiens (Human))
BDBM92920
PNG
(Benzofuranone, 9)
Show SMILES COc1ccc2OC3(Cc4ccccc4C3)C(=O)c2c1
Show InChI InChI=1S/C17H14O3/c1-19-13-6-7-15-14(8-13)16(18)17(20-15)9-11-4-2-3-5-12(11)10-17/h2-8H,9-10H2,1H3
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6.30E+4 -22.4n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
Cyclophilin B (CypB)


(Homo sapiens (Human))
BDBM92916
PNG
(Aryl 1-indanylketone, 5)
Show SMILES COc1ccc(cc1C(=O)C1CCc2ccccc12)C(F)(F)F
Show InChI InChI=1S/C18H15F3O2/c1-23-16-9-7-12(18(19,20)21)10-15(16)17(22)14-8-6-11-4-2-3-5-13(11)14/h2-5,7,9-10,14H,6,8H2,1H3
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>1.00E+5>-21.3n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
Cyclophilin B (CypB)


(Homo sapiens (Human))
BDBM92917
PNG
(Aryl 1-indanylketone, 6)
Show SMILES COc1ccc(F)cc1C(=O)C1(C)CCc2ccccc12
Show InChI InChI=1S/C18H17FO2/c1-18(10-9-12-5-3-4-6-15(12)18)17(20)14-11-13(19)7-8-16(14)21-2/h3-8,11H,9-10H2,1-2H3
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>1.00E+5>-21.3n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
Cyclophilin B (CypB)


(Homo sapiens (Human))
BDBM92918
PNG
(Benzofuranone, 7)
Show SMILES COc1ccc2OC(=O)C3(CC(C)c4ccccc34)c2c1
Show InChI InChI=1S/C18H16O3/c1-11-10-18(14-6-4-3-5-13(11)14)15-9-12(20-2)7-8-16(15)21-17(18)19/h3-9,11H,10H2,1-2H3
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>1.00E+5>-21.3n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
Cyclophilin B (CypB)


(Homo sapiens (Human))
BDBM92919
PNG
(Benzofuranone, 8)
Show SMILES O=C1Oc2ccccc2C11Cc2ccccc2C1
Show InChI InChI=1S/C16H12O2/c17-15-16(13-7-3-4-8-14(13)18-15)9-11-5-1-2-6-12(11)10-16/h1-8H,9-10H2
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>1.00E+5>-21.3n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM92920
PNG
(Benzofuranone, 9)
Show SMILES COc1ccc2OC3(Cc4ccccc4C3)C(=O)c2c1
Show InChI InChI=1S/C17H14O3/c1-19-13-6-7-15-14(8-13)16(18)17(20-15)9-11-4-2-3-5-12(11)10-17/h2-8H,9-10H2,1H3
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>1.00E+5>-21.3n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
Cyclophilin C (CypC)


(Homo sapiens (Human))
BDBM92912
PNG
(Aryl 1-indanylketone, 1)
Show SMILES Oc1c(cc(cc1N(=O)=O)-c1cc(F)cc(c1O)N(=O)=O)C(=O)C1CCc2ccccc12
Show InChI InChI=1S/C22H15FN2O7/c23-13-9-16(21(27)19(10-13)25(31)32)12-7-17(22(28)18(8-12)24(29)30)20(26)15-6-5-11-3-1-2-4-14(11)15/h1-4,7-10,15,27-28H,5-6H2
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>1.00E+5>-21.3n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM92919
PNG
(Benzofuranone, 8)
Show SMILES O=C1Oc2ccccc2C11Cc2ccccc2C1
Show InChI InChI=1S/C16H12O2/c17-15-16(13-7-3-4-8-14(13)18-15)9-11-5-1-2-6-12(11)10-16/h1-8H,9-10H2
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>1.00E+5>-21.3n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM92917
PNG
(Aryl 1-indanylketone, 6)
Show SMILES COc1ccc(F)cc1C(=O)C1(C)CCc2ccccc12
Show InChI InChI=1S/C18H17FO2/c1-18(10-9-12-5-3-4-6-15(12)18)17(20)14-11-13(19)7-8-16(14)21-2/h3-8,11H,9-10H2,1-2H3
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>1.00E+5>-21.3n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase H (USA-Cyp)


(Homo sapiens (Human))
BDBM92912
PNG
(Aryl 1-indanylketone, 1)
Show SMILES Oc1c(cc(cc1N(=O)=O)-c1cc(F)cc(c1O)N(=O)=O)C(=O)C1CCc2ccccc12
Show InChI InChI=1S/C22H15FN2O7/c23-13-9-16(21(27)19(10-13)25(31)32)12-7-17(22(28)18(8-12)24(29)30)20(26)15-6-5-11-3-1-2-4-14(11)15/h1-4,7-10,15,27-28H,5-6H2
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>1.00E+5>-21.3n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
Cyclophilin C (CypC)


(Homo sapiens (Human))
BDBM92913
PNG
(Aryl 1-indanylketone, 2)
Show SMILES Nc1cc(F)cc(-c2ccc(O)c(c2)C(=O)C2CCc3ccccc23)c1O
Show InChI InChI=1S/C22H18FNO3/c23-14-10-17(22(27)19(24)11-14)13-6-8-20(25)18(9-13)21(26)16-7-5-12-3-1-2-4-15(12)16/h1-4,6,8-11,16,25,27H,5,7,24H2
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>1.00E+5>-21.3n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase-like 1 (PPIL1)


(Homo sapiens (Human))
BDBM92913
PNG
(Aryl 1-indanylketone, 2)
Show SMILES Nc1cc(F)cc(-c2ccc(O)c(c2)C(=O)C2CCc3ccccc23)c1O
Show InChI InChI=1S/C22H18FNO3/c23-14-10-17(22(27)19(24)11-14)13-6-8-20(25)18(9-13)21(26)16-7-5-12-3-1-2-4-15(12)16/h1-4,6,8-11,16,25,27H,5,7,24H2
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>1.00E+5>-21.3n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase H (USA-Cyp)


(Homo sapiens (Human))
BDBM92913
PNG
(Aryl 1-indanylketone, 2)
Show SMILES Nc1cc(F)cc(-c2ccc(O)c(c2)C(=O)C2CCc3ccccc23)c1O
Show InChI InChI=1S/C22H18FNO3/c23-14-10-17(22(27)19(24)11-14)13-6-8-20(25)18(9-13)21(26)16-7-5-12-3-1-2-4-15(12)16/h1-4,6,8-11,16,25,27H,5,7,24H2
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>1.00E+5>-21.3n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
Cyclophilin B (CypB)


(Homo sapiens (Human))
BDBM92912
PNG
(Aryl 1-indanylketone, 1)
Show SMILES Oc1c(cc(cc1N(=O)=O)-c1cc(F)cc(c1O)N(=O)=O)C(=O)C1CCc2ccccc12
Show InChI InChI=1S/C22H15FN2O7/c23-13-9-16(21(27)19(10-13)25(31)32)12-7-17(22(28)18(8-12)24(29)30)20(26)15-6-5-11-3-1-2-4-14(11)15/h1-4,7-10,15,27-28H,5-6H2
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>1.00E+5>-21.3n/an/an/an/an/a7.85



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Biochemistry 48: 6268-77 (2009)


Article DOI: 10.1021/bi9007287
BindingDB Entry DOI: 10.7270/Q2X34W26
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50085135
PNG
(4-(8-(3-nitrophenyl)-1,7-naphthyridin-6-yl)benzoic...)
Show SMILES OC(=O)c1ccc(cc1)-c1cc2cccnc2c(n1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H13N3O4/c25-21(26)14-8-6-13(7-9-14)18-12-16-4-2-10-22-19(16)20(23-18)15-3-1-5-17(11-15)24(27)28/h1-12H,(H,25,26)
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibitory activity against Phosphodiesterase 4D (PDE4D) from human source expressed in Saccharomyces cerevisiae


J Med Chem 43: 675-82 (2000)


BindingDB Entry DOI: 10.7270/Q2N58N3G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50043839
PNG
((E)-6-[2-(4-Fluoro-benzenesulfonylamino)-indan-5-y...)
Show SMILES OC(=O)CCC\C=C(\c1cccnc1)c1ccc2CC(Cc2c1)NS(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C26H25FN2O4S/c27-22-9-11-24(12-10-22)34(32,33)29-23-15-18-7-8-19(14-21(18)16-23)25(5-1-2-6-26(30)31)20-4-3-13-28-17-20/h3-5,7-14,17,23,29H,1-2,6,15-16H2,(H,30,31)/b25-5+
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Dr. Karl Thomae GmbH

Curated by ChEMBL


Assay Description
Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.


J Med Chem 37: 26-39 (1994)


BindingDB Entry DOI: 10.7270/Q2SB44T4
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50043826
PNG
(6-{4-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-phe...)
Show SMILES OC(=O)CCCCC(c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C25H27ClN2O4S/c26-22-11-13-23(14-12-22)33(31,32)28-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(29)30)21-4-3-16-27-18-21/h3-4,7-14,16,18,24,28H,1-2,5-6,15,17H2,(H,29,30)
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Dr. Karl Thomae GmbH

Curated by ChEMBL


Assay Description
Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.


J Med Chem 37: 26-39 (1994)


BindingDB Entry DOI: 10.7270/Q2SB44T4
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50085136
PNG
(8-(3-Nitro-phenyl)-6-phenyl-[1,7]naphthyridine | C...)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1nc(cc2cccnc12)-c1ccccc1
Show InChI InChI=1S/C20H13N3O2/c24-23(25)17-10-4-8-15(12-17)20-19-16(9-5-11-21-19)13-18(22-20)14-6-2-1-3-7-14/h1-13H
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibitory activity against Phosphodiesterase 4D (PDE4D) from human source expressed in Saccharomyces cerevisiae


J Med Chem 43: 675-82 (2000)


BindingDB Entry DOI: 10.7270/Q2N58N3G
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50085138
PNG
(4-[8-(3-Chloro-phenyl)-[1,7]naphthyridin-6-yl]-ben...)
Show SMILES OC(=O)c1ccc(cc1)-c1cc2cccnc2c(n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C21H13ClN2O2/c22-17-5-1-3-15(11-17)20-19-16(4-2-10-23-19)12-18(24-20)13-6-8-14(9-7-13)21(25)26/h1-12H,(H,25,26)
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibitory activity against Phosphodiesterase 4D (PDE4D) from human source expressed in Saccharomyces cerevisiae


J Med Chem 43: 675-82 (2000)


BindingDB Entry DOI: 10.7270/Q2N58N3G
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50085146
PNG
(8-(3-Nitro-phenyl)-6-pyridin-3-yl-[1,7]naphthyridi...)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1nc(cc2cccnc12)-c1cccnc1
Show InChI InChI=1S/C19H12N4O2/c24-23(25)16-7-1-4-13(10-16)19-18-14(5-3-9-21-18)11-17(22-19)15-6-2-8-20-12-15/h1-12H
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibitory activity against Phosphodiesterase 4D (PDE4D) from human source expressed in Saccharomyces cerevisiae


J Med Chem 43: 675-82 (2000)


BindingDB Entry DOI: 10.7270/Q2N58N3G
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50075618
PNG
(6-{3-[2-cyano-1-cyclopentylamino-(E)-1-iminomethyl...)
Show SMILES OC(=O)CCCC=C(c1cccnc1)c1cccc(NC(NC2CCCC2)=NC#N)c1 |w:27.29,6.5|
Show InChI InChI=1S/C24H27N5O2/c25-17-27-24(28-20-9-1-2-10-20)29-21-11-5-7-18(15-21)22(12-3-4-13-23(30)31)19-8-6-14-26-16-19/h5-8,11-12,14-16,20H,1-4,9-10,13H2,(H,30,31)(H2,27,28,29)
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Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.


J Med Chem 42: 1235-49 (1999)


Article DOI: 10.1021/jm9707941
BindingDB Entry DOI: 10.7270/Q2H41QMS
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50075644
PNG
((E)-6-[3-({[(E)-Benzenesulfonylimino]-tert-butylam...)
Show SMILES CC(C)(C)N=C(Nc1cccc(c1)C(=CCCCC(O)=O)c1cccnc1)NS(=O)(=O)c1ccccc1 |w:4.3,14.15|
Show InChI InChI=1S/C28H32N4O4S/c1-28(2,3)31-27(32-37(35,36)24-14-5-4-6-15-24)30-23-13-9-11-21(19-23)25(16-7-8-17-26(33)34)22-12-10-18-29-20-22/h4-6,9-16,18-20H,7-8,17H2,1-3H3,(H,33,34)(H2,30,31,32)
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Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.


J Med Chem 42: 1235-49 (1999)


Article DOI: 10.1021/jm9707941
BindingDB Entry DOI: 10.7270/Q2H41QMS
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50075630
PNG
(6-{3-[1-(1-adamantylamino)-2-cyano-(E)-1-iminometh...)
Show SMILES OC(=O)CCCC=C(c1cccnc1)c1cccc(NC(NC23CC4CC(CC(C4)C2)C3)=NC#N)c1 |w:32.36,6.5,TLB:29:28:31:24.23.25,29:24:31:28.30.27,25:26:30:24.23.29,THB:25:24:30:26.31.27|
Show InChI InChI=1S/C29H33N5O2/c30-19-32-28(34-29-15-20-11-21(16-29)13-22(12-20)17-29)33-25-7-3-5-23(14-25)26(8-1-2-9-27(35)36)24-6-4-10-31-18-24/h3-8,10,14,18,20-22H,1-2,9,11-13,15-17H2,(H,35,36)(H2,32,33,34)
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Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.


J Med Chem 42: 1235-49 (1999)


Article DOI: 10.1021/jm9707941
BindingDB Entry DOI: 10.7270/Q2H41QMS
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50075645
PNG
(6-{3-[2-cyano-1-cyclohexylamino-(E)-1-iminomethyla...)
Show SMILES OC(=O)CCCC=C(c1cccnc1)c1cccc(NC(NC2CCCCC2)=NC#N)c1 |w:28.30,6.5|
Show InChI InChI=1S/C25H29N5O2/c26-18-28-25(29-21-10-2-1-3-11-21)30-22-12-6-8-19(16-22)23(13-4-5-14-24(31)32)20-9-7-15-27-17-20/h6-9,12-13,15-17,21H,1-5,10-11,14H2,(H,31,32)(H2,28,29,30)
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Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.


J Med Chem 42: 1235-49 (1999)


Article DOI: 10.1021/jm9707941
BindingDB Entry DOI: 10.7270/Q2H41QMS
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50075643
PNG
((E)-6-[3-(1-tert-Butylamino-2,2-dicyano-vinylamino...)
Show SMILES CC(C)(C)N=C(Nc1cccc(c1)C(=CCCCC(O)=O)c1cccnc1)C(C#N)C#N |w:4.3,14.15|
Show InChI InChI=1S/C25H27N5O2/c1-25(2,3)30-24(20(15-26)16-27)29-21-10-6-8-18(14-21)22(11-4-5-12-23(31)32)19-9-7-13-28-17-19/h6-11,13-14,17,20H,4-5,12H2,1-3H3,(H,29,30)(H,31,32)
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Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
In vitro activity on thromboxane A2 receptor antagonism in gel filtered human platelets.


J Med Chem 42: 1235-49 (1999)


Article DOI: 10.1021/jm9707941
BindingDB Entry DOI: 10.7270/Q2H41QMS
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50075637
PNG
(6-{3-[2-cyano-1-isopentylamino-(E)-1-iminomethylam...)
Show SMILES CC(C)CCNC(Nc1cccc(c1)C(=CCCCC(O)=O)c1cccnc1)=NC#N |w:28.30,15.16|
Show InChI InChI=1S/C24H29N5O2/c1-18(2)12-14-27-24(28-17-25)29-21-9-5-7-19(15-21)22(10-3-4-11-23(30)31)20-8-6-13-26-16-20/h5-10,13,15-16,18H,3-4,11-12,14H2,1-2H3,(H,30,31)(H2,27,28,29)
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Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.


J Med Chem 42: 1235-49 (1999)


Article DOI: 10.1021/jm9707941
BindingDB Entry DOI: 10.7270/Q2H41QMS
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50075624
PNG
(6-{3-[1-(tert-butylamino)-2-cyano-(E)-1-iminomethy...)
Show SMILES CC(C)(C)NC(Nc1cccc(c1)C(=CCCCC(O)=O)c1cccnc1)=NC#N |w:27.29,14.15|
Show InChI InChI=1S/C23H27N5O2/c1-23(2,3)28-22(26-16-24)27-19-10-6-8-17(14-19)20(11-4-5-12-21(29)30)18-9-7-13-25-15-18/h6-11,13-15H,4-5,12H2,1-3H3,(H,29,30)(H2,26,27,28)
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Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.


J Med Chem 42: 1235-49 (1999)


Article DOI: 10.1021/jm9707941
BindingDB Entry DOI: 10.7270/Q2H41QMS
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50075636
PNG
((E)-6-[3-(N'-Benzoyl-N''-cyclopentyl-guanidino)-ph...)
Show SMILES OC(=O)CCCC=C(c1cccnc1)c1cccc(c1)N=C(NC1CCCC1)NC(=O)c1ccccc1 |w:20.21,6.5|
Show InChI InChI=1S/C30H32N4O3/c35-28(36)18-7-6-17-27(24-13-9-19-31-21-24)23-12-8-16-26(20-23)33-30(32-25-14-4-5-15-25)34-29(37)22-10-2-1-3-11-22/h1-3,8-13,16-17,19-21,25H,4-7,14-15,18H2,(H,35,36)(H2,32,33,34,37)
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Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.


J Med Chem 42: 1235-49 (1999)


Article DOI: 10.1021/jm9707941
BindingDB Entry DOI: 10.7270/Q2H41QMS
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50003795
PNG
(5-[1-Pyridin-3-yl-1-(3-trifluoromethyl-phenyl)-met...)
Show SMILES OC(=O)CCCCO\N=C(\c1cccnc1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/b23-17+
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Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.


J Med Chem 42: 1235-49 (1999)


Article DOI: 10.1021/jm9707941
BindingDB Entry DOI: 10.7270/Q2H41QMS
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50043841
PNG
((E)-6-{4-[2-(4-Chloro-benzenesulfonylamino)-ethyl]...)
Show SMILES OC(=O)CCC\C=C(/c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C25H25ClN2O4S/c26-22-11-13-23(14-12-22)33(31,32)28-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(29)30)21-4-3-16-27-18-21/h3-5,7-14,16,18,28H,1-2,6,15,17H2,(H,29,30)/b24-5+
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Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.


J Med Chem 42: 1235-49 (1999)


Article DOI: 10.1021/jm9707941
BindingDB Entry DOI: 10.7270/Q2H41QMS
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50075634
PNG
((E)-6-[3-(3-tert-Butyl-ureido)-phenyl]-6-pyridin-3...)
Show SMILES CC(C)(C)NC(=O)Nc1cccc(c1)C(=C/CCCC(O)=O)\c1cccnc1
Show InChI InChI=1S/C22H27N3O3/c1-22(2,3)25-21(28)24-18-10-6-8-16(14-18)19(11-4-5-12-20(26)27)17-9-7-13-23-15-17/h6-11,13-15H,4-5,12H2,1-3H3,(H,26,27)(H2,24,25,28)/b19-11+
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Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.


J Med Chem 42: 1235-49 (1999)


Article DOI: 10.1021/jm9707941
BindingDB Entry DOI: 10.7270/Q2H41QMS
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50043868
PNG
((E)-6-{4-[2-(4-Fluoro-benzenesulfonylamino)-ethyl]...)
Show SMILES OC(=O)CCC\C=C(/c1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C25H25FN2O4S/c26-22-11-13-23(14-12-22)33(31,32)28-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(29)30)21-4-3-16-27-18-21/h3-5,7-14,16,18,28H,1-2,6,15,17H2,(H,29,30)/b24-5+
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Dr. Karl Thomae GmbH

Curated by ChEMBL


Assay Description
Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.


J Med Chem 37: 26-39 (1994)


BindingDB Entry DOI: 10.7270/Q2SB44T4
More data for this
Ligand-Target Pair
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