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Compile Data Set for Download or QSAR

Found 165 hits with Last Name = 'hoshi' and Initial = 'k'   
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
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50171475
PNG
(CHEMBL190288 | {3-[2-(Diphenyl-ethanesulfonyl)-eth...)
Show SMILES CC(c1ccccc1)(c1ccccc1)S(=O)(=O)CCc1c(CO)oc2c(OCC(O)=O)cccc12
Show InChI InChI=1S/C27H26O7S/c1-27(19-9-4-2-5-10-19,20-11-6-3-7-12-20)35(31,32)16-15-21-22-13-8-14-23(33-18-25(29)30)26(22)34-24(21)17-28/h2-14,28H,15-18H2,1H3,(H,29,30)
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4.30n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-SQ-29,548 binding to thromboxane A2 receptors (TP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50171478
PNG
(CHEMBL190236 | {3-[2-(1,1-Diphenyl-ethylsulfanyl)-...)
Show SMILES CC(SCCc1c(CO)oc2c(OCC(O)=O)cccc12)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H26O5S/c1-27(19-9-4-2-5-10-19,20-11-6-3-7-12-20)33-16-15-21-22-13-8-14-23(31-18-25(29)30)26(22)32-24(21)17-28/h2-14,28H,15-18H2,1H3,(H,29,30)
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4.5n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-SQ-29,548 binding to thromboxane A2 receptors (TP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50332807
PNG
((8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,7,8,9,10,11...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@]34C)[C@@H]1CCC2=O |r,t:8|
Show InChI InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h5,14-16H,3-4,6-12H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
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13n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot


J Med Chem 37: 2198-205 (1994)


BindingDB Entry DOI: 10.7270/Q22F7MG3
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50332808
PNG
((8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@]34CO)[C@@H]1CCC2=O |r,t:8|
Show InChI InChI=1S/C19H28O2/c1-18-11-9-16-14(15(18)7-8-17(18)21)6-5-13-4-2-3-10-19(13,16)12-20/h4,14-16,20H,2-3,5-12H2,1H3/t14-,15-,16-,18-,19+/m0/s1
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13n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of 1 uM [1-beta-3H]-androstenedione binding to human placental microsome Cytochrome P450 19A1


J Med Chem 34: 2496-504 (1991)


BindingDB Entry DOI: 10.7270/Q2MG7Q45
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50025428
PNG
(10,13-Dimethyl-1,6,7,8,9,10,11,12,13,14,15,16-dode...)
Show SMILES CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2=O |t:8|
Show InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3
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20n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity for aromatase cytochrome P45019A1 by analysis of Dixon plot


J Med Chem 37: 2198-205 (1994)


BindingDB Entry DOI: 10.7270/Q22F7MG3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50171477
PNG
(CHEMBL191056 | {3-[2-(1,1-Diphenyl-ethylsulfanyl)-...)
Show SMILES CC(SCCc1coc2c(OCC(O)=O)cccc12)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H24O4S/c1-26(20-9-4-2-5-10-20,21-11-6-3-7-12-21)31-16-15-19-17-30-25-22(19)13-8-14-23(25)29-18-24(27)28/h2-14,17H,15-16,18H2,1H3,(H,27,28)
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26n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-SQ-29,548 binding to thromboxane A2 receptors (TP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50332807
PNG
((8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,7,8,9,10,11...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@]34C)[C@@H]1CCC2=O |r,t:8|
Show InChI InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h5,14-16H,3-4,6-12H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
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37n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1-beta-3H]-androstenedione


J Med Chem 34: 2496-504 (1991)


BindingDB Entry DOI: 10.7270/Q2MG7Q45
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50171483
PNG
(CHEMBL365501 | {3-[2-(Diphenyl-ethanesulfinyl)-eth...)
Show SMILES CC(c1ccccc1)(c1ccccc1)S(=O)CCc1c(CO)oc2c(OCC(O)=O)cccc12
Show InChI InChI=1S/C27H26O6S/c1-27(19-9-4-2-5-10-19,20-11-6-3-7-12-20)34(31)16-15-21-22-13-8-14-23(32-18-25(29)30)26(22)33-24(21)17-28/h2-14,28H,15-18H2,1H3,(H,29,30)
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51n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-SQ-29,548 binding to thromboxane A2 receptors (TP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50039154
PNG
(10,13-Dimethyl-1,2,7,8,9,10,11,12,13,14,15,16-dode...)
Show SMILES CC12CCC3C(CC=C4C=CCCC34C)C1CCC2=O |c:9,t:7|
Show InChI InChI=1S/C19H26O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3,5-6,14-16H,4,7-12H2,1-2H3
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58n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot


J Med Chem 37: 2198-205 (1994)


BindingDB Entry DOI: 10.7270/Q22F7MG3
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50171472
PNG
(CHEMBL190840 | [3-[2-(1,1-Diphenyl-ethylsulfanyl)-...)
Show SMILES CC(SCCc1c(CCCO)oc2c(OCC(O)=O)cccc12)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H30O5S/c1-29(21-10-4-2-5-11-21,22-12-6-3-7-13-22)35-19-17-23-24-14-8-15-26(33-20-27(31)32)28(24)34-25(23)16-9-18-30/h2-8,10-15,30H,9,16-20H2,1H3,(H,31,32)
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72n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-SQ-29,548 binding to thromboxane A2 receptors (TP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50171474
PNG
(CHEMBL192662 | [3-[2-(1,1-Diphenyl-ethylsulfanyl)-...)
Show SMILES CC(SCCc1c(CCO)oc2c(OCC(O)=O)cccc12)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H28O5S/c1-28(20-9-4-2-5-10-20,21-11-6-3-7-12-21)34-18-16-22-23-13-8-14-25(32-19-26(30)31)27(23)33-24(22)15-17-29/h2-14,29H,15-19H2,1H3,(H,30,31)
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78n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-SQ-29,548 binding to thromboxane A2 receptors (TP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50171466
PNG
(CHEMBL361939 | {3-[2-(2,2-Diphenyl-ethylsulfanyl)-...)
Show SMILES OC(=O)COc1cccc2c(CCSCC(c3ccccc3)c3ccccc3)coc12
Show InChI InChI=1S/C26H24O4S/c27-25(28)17-29-24-13-7-12-22-21(16-30-26(22)24)14-15-31-18-23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,16,23H,14-15,17-18H2,(H,27,28)
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80n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-APS-314d binding to prostacyclin receptors (IP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50171466
PNG
(CHEMBL361939 | {3-[2-(2,2-Diphenyl-ethylsulfanyl)-...)
Show SMILES OC(=O)COc1cccc2c(CCSCC(c3ccccc3)c3ccccc3)coc12
Show InChI InChI=1S/C26H24O4S/c27-25(28)17-29-24-13-7-12-22-21(16-30-26(22)24)14-15-31-18-23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,16,23H,14-15,17-18H2,(H,27,28)
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80n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-APS-314d binding to prostacyclin receptors (IP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50171465
PNG
(CHEMBL190708 | [3-(2-Benzhydrylsulfanyl-ethyl)-2-h...)
Show SMILES OCc1oc2c(OCC(O)=O)cccc2c1CCSC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H24O5S/c27-16-23-20(21-12-7-13-22(25(21)31-23)30-17-24(28)29)14-15-32-26(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,26-27H,14-17H2,(H,28,29)
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88n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-SQ-29,548 binding to thromboxane A2 receptors (TP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50422015
PNG
(CHEMBL2311169)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@]34C)[C@@H]1CCC2=O |r,t:7|
Show InChI InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h6,14-16H,3-5,7-12H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
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120n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot


J Med Chem 37: 2198-205 (1994)


BindingDB Entry DOI: 10.7270/Q22F7MG3
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50039160
PNG
(13-Methyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahyd...)
Show SMILES CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2=O |t:8|
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-16H,2-9H2,1H3
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140n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity for aromatase cytochrome P45019A1 by analysis of Dixon plot


J Med Chem 37: 2198-205 (1994)


BindingDB Entry DOI: 10.7270/Q22F7MG3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50171480
PNG
(CHEMBL191118 | {2-Hydroxymethyl-3-[2-(2,2,2-triflu...)
Show SMILES OCc1oc2c(OCC(O)=O)cccc2c1CCSC(c1ccccc1)(c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C27H23F3O5S/c28-27(29,30)26(18-8-3-1-4-9-18,19-10-5-2-6-11-19)36-15-14-20-21-12-7-13-22(34-17-24(32)33)25(21)35-23(20)16-31/h1-13,31H,14-17H2,(H,32,33)
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150n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-SQ-29,548 binding to thromboxane A2 receptors (TP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50039148
PNG
(10,13-Dimethyl-1,3,4,8,9,10,11,12,13,14,15,16-dode...)
Show SMILES CC12CCC3C(C1CCC2=O)C(=O)C=C1CCCCC31C |t:15|
Show InChI InChI=1S/C19H26O2/c1-18-9-4-3-5-12(18)11-15(20)17-13-6-7-16(21)19(13,2)10-8-14(17)18/h11,13-14,17H,3-10H2,1-2H3
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150n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Time dependent inactivation of Cytochrome P450 19A1 was obtained by kitz-wilson plot


J Med Chem 37: 2198-205 (1994)


BindingDB Entry DOI: 10.7270/Q22F7MG3
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50009437
PNG
(10-Hydroxymethyl-13-methyl-2,3,6,7,8,9,10,11,12,13...)
Show SMILES CC12CCC3C(CCC4=CCCCC34CO)C1CCC2O |t:8|
Show InChI InChI=1S/C19H30O2/c1-18-11-9-16-14(15(18)7-8-17(18)21)6-5-13-4-2-3-10-19(13,16)12-20/h4,14-17,20-21H,2-3,5-12H2,1H3
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170n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of 1 uM [1-beta-3H]-androstenedione binding to human placental microsome Cytochrome P450 19A1


J Med Chem 34: 2496-504 (1991)


BindingDB Entry DOI: 10.7270/Q2MG7Q45
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50171479
PNG
(CHEMBL189694 | {3-[2-(1,1-Diphenyl-propylsulfanyl)...)
Show SMILES CCC(SCCc1c(CO)oc2c(OCC(O)=O)cccc12)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H28O5S/c1-2-28(20-10-5-3-6-11-20,21-12-7-4-8-13-21)34-17-16-22-23-14-9-15-24(32-19-26(30)31)27(23)33-25(22)18-29/h3-15,29H,2,16-19H2,1H3,(H,30,31)
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180n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-SQ-29,548 binding to thromboxane A2 receptors (TP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50039158
PNG
(10,13-Dimethyl-1,8,9,10,11,12,13,14,15,16-decahydr...)
Show SMILES CC12CCC3C(C1CCC2=O)C(=O)C=C1C=CCCC31C |c:17,t:15|
Show InChI InChI=1S/C19H24O2/c1-18-9-4-3-5-12(18)11-15(20)17-13-6-7-16(21)19(13,2)10-8-14(17)18/h3,5,11,13-14,17H,4,6-10H2,1-2H3
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180n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Time dependent inactivation of Cytochrome P450 19A1 was obtained by kitz-wilson plot


J Med Chem 37: 2198-205 (1994)


BindingDB Entry DOI: 10.7270/Q22F7MG3
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50171474
PNG
(CHEMBL192662 | [3-[2-(1,1-Diphenyl-ethylsulfanyl)-...)
Show SMILES CC(SCCc1c(CCO)oc2c(OCC(O)=O)cccc12)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H28O5S/c1-28(20-9-4-2-5-10-20,21-11-6-3-7-12-21)34-18-16-22-23-13-8-14-25(32-19-26(30)31)27(23)33-24(22)15-17-29/h2-14,29H,15-19H2,1H3,(H,30,31)
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210n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-APS-314d binding to prostacyclin receptors (IP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50039158
PNG
(10,13-Dimethyl-1,8,9,10,11,12,13,14,15,16-decahydr...)
Show SMILES CC12CCC3C(C1CCC2=O)C(=O)C=C1C=CCCC31C |c:17,t:15|
Show InChI InChI=1S/C19H24O2/c1-18-9-4-3-5-12(18)11-15(20)17-13-6-7-16(21)19(13,2)10-8-14(17)18/h3,5,11,13-14,17H,4,6-10H2,1-2H3
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220n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot


J Med Chem 37: 2198-205 (1994)


BindingDB Entry DOI: 10.7270/Q22F7MG3
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50009430
PNG
(16-Bromo-10,13-dimethyl-1,2,3,6,7,8,9,10,11,12,13,...)
Show SMILES CC12CCC3C(CCC4=CCCCC34C)C1C[C@@H](Br)C2=O |t:8|
Show InChI InChI=1S/C19H27BrO/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h5,13-16H,3-4,6-11H2,1-2H3/t13?,14?,15?,16-,18?,19?/m1/s1
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228n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL




J Med Chem 34: 2496-504 (1991)


BindingDB Entry DOI: 10.7270/Q2MG7Q45
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50039148
PNG
(10,13-Dimethyl-1,3,4,8,9,10,11,12,13,14,15,16-dode...)
Show SMILES CC12CCC3C(C1CCC2=O)C(=O)C=C1CCCCC31C |t:15|
Show InChI InChI=1S/C19H26O2/c1-18-9-4-3-5-12(18)11-15(20)17-13-6-7-16(21)19(13,2)10-8-14(17)18/h11,13-14,17H,3-10H2,1-2H3
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250n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot


J Med Chem 37: 2198-205 (1994)


BindingDB Entry DOI: 10.7270/Q22F7MG3
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50171473
PNG
(CHEMBL187758 | [3-(3-Benzhydrylsulfanyl-propyl)-be...)
Show SMILES OC(=O)COc1cccc2c(CCCSC(c3ccccc3)c3ccccc3)coc12
Show InChI InChI=1S/C26H24O4S/c27-24(28)18-29-23-15-7-14-22-21(17-30-25(22)23)13-8-16-31-26(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-7,9-12,14-15,17,26H,8,13,16,18H2,(H,27,28)
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270n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-APS-314d binding to prostacyclin receptors (IP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50009436
PNG
(Acetic acid 13-methyl-17-oxo-1,2,3,6,7,8,9,11,12,1...)
Show SMILES CC(=O)OCC12CCCC=C1CCC1C3CCC(=O)C3(C)CCC21 |c:9|
Show InChI InChI=1S/C21H30O3/c1-14(22)24-13-21-11-4-3-5-15(21)6-7-16-17-8-9-19(23)20(17,2)12-10-18(16)21/h5,16-18H,3-4,6-13H2,1-2H3
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289n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL




J Med Chem 34: 2496-504 (1991)


BindingDB Entry DOI: 10.7270/Q2MG7Q45
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50171469
PNG
(CHEMBL188384 | [3-(2-Benzhydrylsulfanyl-ethyl)-ben...)
Show SMILES OC(=O)COc1cccc2c(CCSC(c3ccccc3)c3ccccc3)coc12
Show InChI InChI=1S/C25H22O4S/c26-23(27)17-28-22-13-7-12-21-20(16-29-24(21)22)14-15-30-25(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,16,25H,14-15,17H2,(H,26,27)
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310n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-SQ-29,548 binding to thromboxane A2 receptors (TP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50171484
PNG
(CHEMBL188758 | {3-[3-(2,2-Diphenyl-ethylsulfanyl)-...)
Show SMILES OC(=O)COc1cccc2c(CCCSCC(c3ccccc3)c3ccccc3)coc12
Show InChI InChI=1S/C27H26O4S/c28-26(29)18-30-25-15-7-14-23-22(17-31-27(23)25)13-8-16-32-19-24(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-7,9-12,14-15,17,24H,8,13,16,18-19H2,(H,28,29)
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400n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-APS-314d binding to prostacyclin receptors (IP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50171469
PNG
(CHEMBL188384 | [3-(2-Benzhydrylsulfanyl-ethyl)-ben...)
Show SMILES OC(=O)COc1cccc2c(CCSC(c3ccccc3)c3ccccc3)coc12
Show InChI InChI=1S/C25H22O4S/c26-23(27)17-28-22-13-7-12-21-20(16-29-24(21)22)14-15-30-25(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,16,25H,14-15,17H2,(H,26,27)
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410n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-APS-314d binding to prostacyclin receptors (IP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50009435
PNG
(10-Difluoromethyl-13-methyl-1,2,3,6,7,8,9,10,11,12...)
Show SMILES CC12CCC3C(CCC4=CCCCC34C(F)F)C1CCC2=O |t:8|
Show InChI InChI=1S/C19H26F2O/c1-18-11-9-15-13(14(18)7-8-16(18)22)6-5-12-4-2-3-10-19(12,15)17(20)21/h4,13-15,17H,2-3,5-11H2,1H3
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443n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1-beta-3H]-androstenedione


J Med Chem 34: 2496-504 (1991)


BindingDB Entry DOI: 10.7270/Q2MG7Q45
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50009431
PNG
(16-Bromo-10,13-dimethyl-1,2,3,6,7,8,9,10,11,12,13,...)
Show SMILES CC12CCC3C(CCC4=CCCCC34C)C1C[C@H](Br)C2=O |t:8|
Show InChI InChI=1S/C19H27BrO/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h5,13-16H,3-4,6-11H2,1-2H3/t13?,14?,15?,16-,18?,19?/m0/s1
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455n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1-beta-3H]-androstenedione


J Med Chem 34: 2496-504 (1991)


BindingDB Entry DOI: 10.7270/Q2MG7Q45
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50171478
PNG
(CHEMBL190236 | {3-[2-(1,1-Diphenyl-ethylsulfanyl)-...)
Show SMILES CC(SCCc1c(CO)oc2c(OCC(O)=O)cccc12)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H26O5S/c1-27(19-9-4-2-5-10-19,20-11-6-3-7-12-20)33-16-15-21-22-13-8-14-23(31-18-25(29)30)26(22)32-24(21)17-28/h2-14,28H,15-18H2,1H3,(H,29,30)
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530n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-APS-314d binding to prostacyclin receptors (IP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50171482
PNG
(CHEMBL190735 | {3-[2-(3,3-Diphenyl-propylsulfanyl)...)
Show SMILES OC(=O)COc1cccc2c(CCSCCC(c3ccccc3)c3ccccc3)coc12
Show InChI InChI=1S/C27H26O4S/c28-26(29)19-30-25-13-7-12-24-22(18-31-27(24)25)14-16-32-17-15-23(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,23H,14-17,19H2,(H,28,29)
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560n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-APS-314d binding to prostacyclin receptors (IP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50171477
PNG
(CHEMBL191056 | {3-[2-(1,1-Diphenyl-ethylsulfanyl)-...)
Show SMILES CC(SCCc1coc2c(OCC(O)=O)cccc12)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H24O4S/c1-26(20-9-4-2-5-10-20,21-11-6-3-7-12-21)31-16-15-19-17-30-25-22(19)13-8-14-23(25)29-18-24(27)28/h2-14,17H,15-16,18H2,1H3,(H,27,28)
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570n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-APS-314d binding to prostacyclin receptors (IP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50171471
PNG
(CHEMBL189063 | [3-(3,3-Diphenyl-propylsulfanylmeth...)
Show SMILES OC(=O)COc1cccc2c(CSCCC(c3ccccc3)c3ccccc3)coc12
Show InChI InChI=1S/C26H24O4S/c27-25(28)17-29-24-13-7-12-23-21(16-30-26(23)24)18-31-15-14-22(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,16,22H,14-15,17-18H2,(H,27,28)
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580n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-APS-314d binding to prostacyclin receptors (IP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50171464
PNG
(CHEMBL187544 | [3-(2,2-Diphenyl-ethylsulfanylmethy...)
Show SMILES OC(=O)COc1cccc2c(CSCC(c3ccccc3)c3ccccc3)coc12
Show InChI InChI=1S/C25H22O4S/c26-24(27)15-28-23-13-7-12-21-20(14-29-25(21)23)16-30-17-22(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-14,22H,15-17H2,(H,26,27)
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680n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-APS-314d binding to prostacyclin receptors (IP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50171465
PNG
(CHEMBL190708 | [3-(2-Benzhydrylsulfanyl-ethyl)-2-h...)
Show SMILES OCc1oc2c(OCC(O)=O)cccc2c1CCSC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H24O5S/c27-16-23-20(21-12-7-13-22(25(21)31-23)30-17-24(28)29)14-15-32-26(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,26-27H,14-17H2,(H,28,29)
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750n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-APS-314d binding to prostacyclin receptors (IP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50171480
PNG
(CHEMBL191118 | {2-Hydroxymethyl-3-[2-(2,2,2-triflu...)
Show SMILES OCc1oc2c(OCC(O)=O)cccc2c1CCSC(c1ccccc1)(c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C27H23F3O5S/c28-27(29,30)26(18-8-3-1-4-9-18,19-10-5-2-6-11-19)36-15-14-20-21-12-7-13-22(34-17-24(32)33)25(21)35-23(20)16-31/h1-13,31H,14-17H2,(H,32,33)
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760n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-APS-314d binding to prostacyclin receptors (IP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50009434
PNG
(10,13-Dimethyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17...)
Show SMILES CC12CCC3C(CCC4=CCCCC34C)C1CCC2O |t:8|
Show InChI InChI=1S/C19H30O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h5,14-17,20H,3-4,6-12H2,1-2H3
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830n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL




J Med Chem 34: 2496-504 (1991)


BindingDB Entry DOI: 10.7270/Q2MG7Q45
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50332833
PNG
((8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-3...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@]34CO)[C@@H]1CCC2=O |r,t:7|
Show InChI InChI=1S/C19H28O2/c1-18-11-9-16-14(15(18)7-8-17(18)21)6-5-13-4-2-3-10-19(13,16)12-20/h5,14-16,20H,2-4,6-12H2,1H3/t14-,15-,16-,18-,19+/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot


J Med Chem 37: 2198-205 (1994)


BindingDB Entry DOI: 10.7270/Q22F7MG3
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50039151
PNG
(13-Methyl-17-oxo-1,2,3,4,7,8,9,11,12,13,14,15,16,1...)
Show SMILES CC12CCC3C(CC=C4CCCCC34C=O)C1CCC2=O |t:7|
Show InChI InChI=1S/C19H26O2/c1-18-11-9-16-14(15(18)7-8-17(18)21)6-5-13-4-2-3-10-19(13,16)12-20/h5,12,14-16H,2-4,6-11H2,1H3
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1.40E+3n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity for aromatase cytochrome P45019A1 by analysis of Dixon plot


J Med Chem 37: 2198-205 (1994)


BindingDB Entry DOI: 10.7270/Q22F7MG3
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50039155
PNG
(13-Methyl-7,17-dioxo-1,2,7,8,9,11,12,13,14,15,16,1...)
Show SMILES CC12CCC3C(C1CCC2=O)C(=O)C=C1C=CCCC31C=O |c:17,t:15|
Show InChI InChI=1S/C19H22O3/c1-18-9-7-14-17(13(18)5-6-16(18)22)15(21)10-12-4-2-3-8-19(12,14)11-20/h2,4,10-11,13-14,17H,3,5-9H2,1H3
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1.80E+3n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot


J Med Chem 37: 2198-205 (1994)


BindingDB Entry DOI: 10.7270/Q22F7MG3
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50171475
PNG
(CHEMBL190288 | {3-[2-(Diphenyl-ethanesulfonyl)-eth...)
Show SMILES CC(c1ccccc1)(c1ccccc1)S(=O)(=O)CCc1c(CO)oc2c(OCC(O)=O)cccc12
Show InChI InChI=1S/C27H26O7S/c1-27(19-9-4-2-5-10-19,20-11-6-3-7-12-20)35(31,32)16-15-21-22-13-8-14-23(33-18-25(29)30)26(22)34-24(21)17-28/h2-14,28H,15-18H2,1H3,(H,29,30)
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1.90E+3n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-APS-314d binding to prostacyclin receptors (IP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50039161
PNG
((S)-10,13-Dimethyl-2,7,8,9,10,11,12,13,14,15,16,17...)
Show SMILES CC12CCC3C(CC=C4C=CCCC34C)C1CC[C@@H]2O |c:9,t:7|
Show InChI InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3,5-6,14-17,20H,4,7-12H2,1-2H3/t14?,15?,16?,17-,18?,19?/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot


J Med Chem 37: 2198-205 (1994)


BindingDB Entry DOI: 10.7270/Q22F7MG3
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50171470
PNG
(CHEMBL191162 | {3-[2-(1,1-Diphenyl-butylsulfanyl)-...)
Show SMILES CCCC(SCCc1c(CO)oc2c(OCC(O)=O)cccc12)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H30O5S/c1-2-17-29(21-10-5-3-6-11-21,22-12-7-4-8-13-22)35-18-16-23-24-14-9-15-25(33-20-27(31)32)28(24)34-26(23)19-30/h3-15,30H,2,16-20H2,1H3,(H,31,32)
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>2.30E+3n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-APS-314d binding to prostacyclin receptors (IP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50039150
PNG
(13-Methyl-1,3,4,8,9,10,11,12,13,14,15,16-dodecahyd...)
Show SMILES CC12CCC3C4CCCCC4=CC(=O)C3C1CCC2=O |c:11|
Show InChI InChI=1S/C18H24O2/c1-18-9-8-13-12-5-3-2-4-11(12)10-15(19)17(13)14(18)6-7-16(18)20/h10,12-14,17H,2-9H2,1H3
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2.40E+3n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot


J Med Chem 37: 2198-205 (1994)


BindingDB Entry DOI: 10.7270/Q22F7MG3
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50171464
PNG
(CHEMBL187544 | [3-(2,2-Diphenyl-ethylsulfanylmethy...)
Show SMILES OC(=O)COc1cccc2c(CSCC(c3ccccc3)c3ccccc3)coc12
Show InChI InChI=1S/C25H22O4S/c26-24(27)15-28-23-13-7-12-21-20(14-29-25(21)23)16-30-17-22(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-14,22H,15-17H2,(H,26,27)
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2.50E+3n/an/an/an/an/an/an/an/a



Toray Industries Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-SQ-29,548 binding to thromboxane A2 receptors (TP) of human platelet membrane


J Med Chem 48: 5279-94 (2005)


Article DOI: 10.1021/jm050194z
BindingDB Entry DOI: 10.7270/Q2J67GGC
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50039150
PNG
(13-Methyl-1,3,4,8,9,10,11,12,13,14,15,16-dodecahyd...)
Show SMILES CC12CCC3C4CCCCC4=CC(=O)C3C1CCC2=O |c:11|
Show InChI InChI=1S/C18H24O2/c1-18-9-8-13-12-5-3-2-4-11(12)10-15(19)17(13)14(18)6-7-16(18)20/h10,12-14,17H,2-9H2,1H3
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2.60E+3n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Time dependent inactivation of Cytochrome P450 19A1 was obtained by kitz-wilson plot


J Med Chem 37: 2198-205 (1994)


BindingDB Entry DOI: 10.7270/Q22F7MG3
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50039155
PNG
(13-Methyl-7,17-dioxo-1,2,7,8,9,11,12,13,14,15,16,1...)
Show SMILES CC12CCC3C(C1CCC2=O)C(=O)C=C1C=CCCC31C=O |c:17,t:15|
Show InChI InChI=1S/C19H22O3/c1-18-9-7-14-17(13(18)5-6-16(18)22)15(21)10-12-4-2-3-8-19(12,14)11-20/h2,4,10-11,13-14,17H,3,5-9H2,1H3
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2.90E+3n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Time dependent inactivation of aromatase cytochrome P450 19A1 from Kitz-Wilson plot


J Med Chem 37: 2198-205 (1994)


BindingDB Entry DOI: 10.7270/Q22F7MG3
More data for this
Ligand-Target Pair
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