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Compile Data Set for Download or QSAR

Found 896 hits with Last Name = 'yamada' 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
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50105033
PNG
(CHEMBL112531 | N-{6-[2-(5-Bromo-pyrimidin-2-yloxy)...)
Show SMILES Cc1ccc(cc1)-c1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H28BrN5O4S/c1-18-5-7-19(8-6-18)23-24(33-38(34,35)22-11-9-20(10-12-22)27(2,3)4)31-17-32-25(23)36-13-14-37-26-29-15-21(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)
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0.00420n/an/an/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]ET1 binding to human cloned endothelin A receptor expressed on CHO cells


J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50369953
PNG
(CHEMBL1627022)
Show SMILES Cc1ccc(cc1)-c1c([N-]S(=O)(=O)c2ccc(cc2)C(C)(C)CO)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H27BrN5O5S/c1-18-4-6-19(7-5-18)23-24(33-39(35,36)22-10-8-20(9-11-22)27(2,3)16-34)31-17-32-25(23)37-12-13-38-26-29-14-21(28)15-30-26/h4-11,14-15,17,34H,12-13,16H2,1-3H3/q-1
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0.0150n/an/an/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]ET1 binding to human cloned endothelin A receptor expressed on CHO cells


J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50018688
PNG
(CHEMBL3291301)
Show SMILES CCCCCCC#Cc1nc(N)c2nc(Br)n(CC#C)c2n1
Show InChI InChI=1S/C16H18BrN5/c1-3-5-6-7-8-9-10-12-19-14(18)13-15(20-12)22(11-4-2)16(17)21-13/h2H,3,5-8,11H2,1H3,(H2,18,19,20)
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0.560n/an/an/an/an/an/an/an/a



Yamasa Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS-21680 from human adenosine A2A receptor expressed in HEK293 cells after 90 mins


Bioorg Med Chem 22: 3072-82 (2014)


Article DOI: 10.1016/j.bmc.2014.04.041
BindingDB Entry DOI: 10.7270/Q2348MXH
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM9989
PNG
((2S,6S,15S)-6-hydroxy-2-(hydroxymethyl)-15-methylt...)
Show SMILES C[C@]12CCC3C(CC=C4[C@@H](O)CCC[C@]34CO)C1CCC2=O |r,t:7|
Show InChI InChI=1S/C19H28O3/c1-18-10-8-14-12(13(18)6-7-17(18)22)4-5-15-16(21)3-2-9-19(14,15)11-20/h5,12-14,16,20-21H,2-4,6-11H2,1H3/t12?,13?,14?,16-,18-,19-/m0/s1
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3.40 -50.3 31n/an/an/an/a7.537



Tohoku Pharmaceutical University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...


J Med Chem 44: 4277-83 (2001)


Article DOI: 10.1021/jm8006189
BindingDB Entry DOI: 10.7270/Q2SB43ZH
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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4.60n/an/an/an/an/an/an/an/a



Tokushima Research Institute

Curated by PDSP Ki Database




Life Sci 42: 1941-54 (1988)


Article DOI: 10.1016/0024-3205(88)90493-6
BindingDB Entry DOI: 10.7270/Q23J3BF5
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM9997
PNG
((2S,15S)-2-(hydroxymethyl)-15-methyltetracyclo[8.7...)
Show SMILES C[C@]12CCC3C(CCC4=CCCC[C@]34CO)C1CCC2=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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5.80 -48.9 49n/an/an/an/a7.537



Tohoku Pharmaceutical University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...


J Med Chem 44: 4277-83 (2001)


Article DOI: 10.1021/jm8006189
BindingDB Entry DOI: 10.7270/Q2SB43ZH
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM82065
PNG
(CAS_163839 | NSC_163839 | OPC-4392)
Show SMILES Cc1cccc(N2CCN(CCCOc3ccc4ccc(=O)[nH]c4c3)CC2)c1C
Show InChI InChI=1S/C24H29N3O2/c1-18-5-3-6-23(19(18)2)27-14-12-26(13-15-27)11-4-16-29-21-9-7-20-8-10-24(28)25-22(20)17-21/h3,5-10,17H,4,11-16H2,1-2H3,(H,25,28)
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5.80n/an/an/an/an/an/an/an/a



Tokushima Research Institute

Curated by PDSP Ki Database




Life Sci 42: 1941-54 (1988)


Article DOI: 10.1016/0024-3205(88)90493-6
BindingDB Entry DOI: 10.7270/Q23J3BF5
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM9994
PNG
((2R,8R,15S)-8-hydroxy-2,15-dimethyltetracyclo[8.7....)
Show SMILES C[C@]12CCC3C(C[C@@H](O)C4=CCCC[C@]34C)C1CCC2=O |r,t:9|
Show InChI InChI=1S/C19H28O2/c1-18-9-4-3-5-15(18)16(20)11-12-13-6-7-17(21)19(13,2)10-8-14(12)18/h5,12-14,16,20H,3-4,6-11H2,1-2H3/t12?,13?,14?,16-,18-,19+/m1/s1
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6 -48.8 50n/an/an/an/a7.537



Tohoku Pharmaceutical University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...


J Med Chem 44: 4277-83 (2001)


Article DOI: 10.1021/jm8006189
BindingDB Entry DOI: 10.7270/Q2SB43ZH
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM9996
PNG
((2R,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{...)
Show SMILES C[C@]12CCC3C(CCC4=CCCC[C@]34C)C1CCC2=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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6.80 -48.5 60n/an/an/an/a7.537



Tohoku Pharmaceutical University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...


J Med Chem 44: 4277-83 (2001)


Article DOI: 10.1021/jm8006189
BindingDB Entry DOI: 10.7270/Q2SB43ZH
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM9992
PNG
((2R,8S,15S)-8-hydroxy-2,15-dimethyltetracyclo[8.7....)
Show SMILES C[C@]12CCC3C(C[C@H](O)C4=CCCC[C@]34C)C1CCC2=O |r,t:9|
Show InChI InChI=1S/C19H28O2/c1-18-9-4-3-5-15(18)16(20)11-12-13-6-7-17(21)19(13,2)10-8-14(12)18/h5,12-14,16,20H,3-4,6-11H2,1-2H3/t12?,13?,14?,16-,18+,19-/m0/s1
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21 -45.6 190n/an/an/an/a7.537



Tohoku Pharmaceutical University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...


J Med Chem 44: 4277-83 (2001)


Article DOI: 10.1021/jm8006189
BindingDB Entry DOI: 10.7270/Q2SB43ZH
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM9987
PNG
((2R,6S,15S)-6-hydroxy-2,15-dimethyltetracyclo[8.7....)
Show SMILES C[C@]12CCC3C(CC=C4[C@@H](O)CCC[C@]34C)C1CCC2=O |r,t:7|
Show InChI InChI=1S/C19H28O2/c1-18-10-3-4-16(20)15(18)6-5-12-13-7-8-17(21)19(13,2)11-9-14(12)18/h6,12-14,16,20H,3-5,7-11H2,1-2H3/t12?,13?,14?,16-,18+,19-/m0/s1
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25 -45.1 280n/an/an/an/a7.537



Tohoku Pharmaceutical University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...


J Med Chem 44: 4277-83 (2001)


Article DOI: 10.1021/jm8006189
BindingDB Entry DOI: 10.7270/Q2SB43ZH
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50258546
PNG
(CHEMBL4087727)
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32n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50369953
PNG
(CHEMBL1627022)
Show SMILES Cc1ccc(cc1)-c1c([N-]S(=O)(=O)c2ccc(cc2)C(C)(C)CO)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H27BrN5O5S/c1-18-4-6-19(7-5-18)23-24(33-39(35,36)22-10-8-20(9-11-22)27(2,3)16-34)31-17-32-25(23)37-12-13-38-26-29-14-21(28)15-30-26/h4-11,14-15,17,34H,12-13,16H2,1-3H3/q-1
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41n/an/an/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]-ET-1 binding to human cloned ETB receptors expressed on CHO cells


J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM9983
PNG
((2R,6R,15S)-6-hydroxy-2,15-dimethyltetracyclo[8.7....)
Show SMILES C[C@]12CCC3C(CC=C4[C@H](O)CCC[C@]34C)C1CCC2=O |r,t:7|
Show InChI InChI=1S/C19H28O2/c1-18-10-3-4-16(20)15(18)6-5-12-13-7-8-17(21)19(13,2)11-9-14(12)18/h6,12-14,16,20H,3-5,7-11H2,1-2H3/t12?,13?,14?,16-,18-,19+/m1/s1
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58 -43.0 860n/an/an/an/a7.537



Tohoku Pharmaceutical University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...


J Med Chem 44: 4277-83 (2001)


Article DOI: 10.1021/jm8006189
BindingDB Entry DOI: 10.7270/Q2SB43ZH
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM9984
PNG
((2R,6R,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0...)
Show SMILES CC(=O)O[C@@H]1CCC[C@]2(C)C3CC[C@@]4(C)C(CCC4=O)C3CC=C12 |r,t:24|
Show InChI InChI=1S/C21H30O3/c1-13(22)24-18-5-4-11-20(2)16-10-12-21(3)15(8-9-19(21)23)14(16)6-7-17(18)20/h7,14-16,18H,4-6,8-12H2,1-3H3/t14?,15?,16?,18-,20-,21+/m1/s1
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60 -42.9 700n/an/an/an/a7.537



Tohoku Pharmaceutical University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...


J Med Chem 44: 4277-83 (2001)


Article DOI: 10.1021/jm8006189
BindingDB Entry DOI: 10.7270/Q2SB43ZH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50105000
PNG
(CHEMBL175616 | sodium salt of 4-tert-Butyl-N-[6-(2...)
Show SMILES COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1
Show InChI InChI=1S/C27H28N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3/q-1
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81n/an/an/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]ET1 binding to human cloned endothelin A receptor expressed on CHO cells


J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM9988
PNG
((2R,6S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0...)
Show SMILES CC(=O)O[C@H]1CCC[C@]2(C)C3CC[C@@]4(C)C(CCC4=O)C3CC=C12 |r,t:24|
Show InChI InChI=1S/C21H30O3/c1-13(22)24-18-5-4-11-20(2)16-10-12-21(3)15(8-9-19(21)23)14(16)6-7-17(18)20/h7,14-16,18H,4-6,8-12H2,1-3H3/t14?,15?,16?,18-,20+,21-/m0/s1
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90 -41.8 1.00E+3n/an/an/an/a7.537



Tohoku Pharmaceutical University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...


J Med Chem 44: 4277-83 (2001)


Article DOI: 10.1021/jm8006189
BindingDB Entry DOI: 10.7270/Q2SB43ZH
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM9995
PNG
((2S,8R,15S)-8-hydroxy-2-(hydroxymethyl)-15-methylt...)
Show SMILES C[C@]12CCC3C(C[C@@H](O)C4=CCCC[C@]34CO)C1CCC2=O |r,t:9|
Show InChI InChI=1S/C19H28O3/c1-18-9-7-14-12(13(18)5-6-17(18)22)10-16(21)15-4-2-3-8-19(14,15)11-20/h4,12-14,16,20-21H,2-3,5-11H2,1H3/t12?,13?,14?,16-,18+,19+/m1/s1
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110 -41.3 940n/an/an/an/a7.537



Tohoku Pharmaceutical University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...


J Med Chem 44: 4277-83 (2001)


Article DOI: 10.1021/jm8006189
BindingDB Entry DOI: 10.7270/Q2SB43ZH
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM9998
PNG
((2R,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{...)
Show SMILES C[C@]12CCC3C(CC=C4CCCC[C@]34C)C1CCC2=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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120 -41.1 660n/an/an/an/a7.537



Tohoku Pharmaceutical University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...


J Med Chem 44: 4277-83 (2001)


Article DOI: 10.1021/jm8006189
BindingDB Entry DOI: 10.7270/Q2SB43ZH
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50105033
PNG
(CHEMBL112531 | N-{6-[2-(5-Bromo-pyrimidin-2-yloxy)...)
Show SMILES Cc1ccc(cc1)-c1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H28BrN5O4S/c1-18-5-7-19(8-6-18)23-24(33-38(34,35)22-11-9-20(10-12-22)27(2,3)4)31-17-32-25(23)36-13-14-37-26-29-15-21(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)
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130n/an/an/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]-ET-1 binding to human cloned ETB receptors expressed on CHO cells


J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50105000
PNG
(CHEMBL175616 | sodium salt of 4-tert-Butyl-N-[6-(2...)
Show SMILES COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1
Show InChI InChI=1S/C27H28N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3/q-1
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140n/an/an/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]-ET-1 binding to human cloned ETB receptors expressed on CHO cells


J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM11638
PNG
(CHEMBL26 | Compound 7 | N-[(1-ethylpyrrolidin-2-yl...)
Show SMILES CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O
Show InChI InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
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150n/an/an/an/an/an/an/an/a



Tokushima Research Institute

Curated by PDSP Ki Database




Life Sci 42: 1941-54 (1988)


Article DOI: 10.1016/0024-3205(88)90493-6
BindingDB Entry DOI: 10.7270/Q23J3BF5
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM9993
PNG
((2S,8S,15S)-8-hydroxy-2-(hydroxymethyl)-15-methylt...)
Show SMILES C[C@]12CCC3C(C[C@H](O)C4=CCCC[C@]34CO)C1CCC2=O |r,t:9|
Show InChI InChI=1S/C19H28O3/c1-18-9-7-14-12(13(18)5-6-17(18)22)10-16(21)15-4-2-3-8-19(14,15)11-20/h4,12-14,16,20-21H,2-3,5-11H2,1H3/t12?,13?,14?,16-,18-,19-/m0/s1
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250 -39.2 1.40E+3n/an/an/an/a7.537



Tohoku Pharmaceutical University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...


J Med Chem 44: 4277-83 (2001)


Article DOI: 10.1021/jm8006189
BindingDB Entry DOI: 10.7270/Q2SB43ZH
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM9985
PNG
((2S,6R,15S)-6-hydroxy-2-(hydroxymethyl)-15-methylt...)
Show SMILES C[C@]12CCC3C(CC=C4[C@H](O)CCC[C@]34CO)C1CCC2=O |r,t:7|
Show InChI InChI=1S/C19H28O3/c1-18-10-8-14-12(13(18)6-7-17(18)22)4-5-15-16(21)3-2-9-19(14,15)11-20/h5,12-14,16,20-21H,2-4,6-11H2,1H3/t12?,13?,14?,16-,18+,19+/m1/s1
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800 -36.2 6.80E+3n/an/an/an/a7.537



Tohoku Pharmaceutical University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...


J Med Chem 44: 4277-83 (2001)


Article DOI: 10.1021/jm8006189
BindingDB Entry DOI: 10.7270/Q2SB43ZH
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM9999
PNG
((2S,15S)-2-(hydroxymethyl)-15-methyltetracyclo[8.7...)
Show SMILES C[C@]12CCC3C(CC=C4CCCC[C@]34CO)C1CCC2=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+3 -35.6 6.90E+3n/an/an/an/a7.537



Tohoku Pharmaceutical University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...


J Med Chem 44: 4277-83 (2001)


Article DOI: 10.1021/jm8006189
BindingDB Entry DOI: 10.7270/Q2SB43ZH
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50105033
PNG
(CHEMBL112531 | N-{6-[2-(5-Bromo-pyrimidin-2-yloxy)...)
Show SMILES Cc1ccc(cc1)-c1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H28BrN5O4S/c1-18-5-7-19(8-6-18)23-24(33-38(34,35)22-11-9-20(10-12-22)27(2,3)4)31-17-32-25(23)36-13-14-37-26-29-15-21(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)
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n/an/a<0.00100n/an/an/an/an/an/a



Tanabe Seiyaku Co. Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 81-4 (2001)


BindingDB Entry DOI: 10.7270/Q2VX0FSC
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50105035
PNG
(CHEMBL325511 | N-{5-Benzo[1,3]dioxol-5-yl-6-[2-(5-...)
Show SMILES CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(cc3)C(C)(C)C)c2-c2ccc3OCOc3c2)nc1
Show InChI InChI=1S/C28H29N5O6S2/c1-28(2,3)19-6-8-21(9-7-19)41(34,35)33-25-24(18-5-10-22-23(13-18)39-17-38-22)26(32-16-31-25)36-11-12-37-27-29-14-20(40-4)15-30-27/h5-10,13-16H,11-12,17H2,1-4H3,(H,31,32,33)
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n/an/a 0.00110n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]-ET-1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells


J Med Chem 44: 3355-68 (2001)


BindingDB Entry DOI: 10.7270/Q2QN662B
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50105034
PNG
(4-tert-Butyl-N-{6-[2-(5-methoxy-pyrimidin-2-yloxy)...)
Show SMILES COc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(cc3)C(C)(C)C)c2-c2ccc(C)cc2)nc1
Show InChI InChI=1S/C28H31N5O5S/c1-19-6-8-20(9-7-19)24-25(33-39(34,35)23-12-10-21(11-13-23)28(2,3)4)31-18-32-26(24)37-14-15-38-27-29-16-22(36-5)17-30-27/h6-13,16-18H,14-15H2,1-5H3,(H,31,32,33)
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n/an/a 0.00170n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]-ET-1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells


J Med Chem 44: 3355-68 (2001)


BindingDB Entry DOI: 10.7270/Q2QN662B
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50104997
PNG
(4-tert-Butyl-N-[6-[2-(5-methylsulfanyl-pyrimidin-2...)
Show SMILES CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(cc3)C(C)(C)C)c2-c2ccc(cc2)C(F)(F)F)nc1
Show InChI InChI=1S/C28H28F3N5O4S2/c1-27(2,3)19-9-11-22(12-10-19)42(37,38)36-24-23(18-5-7-20(8-6-18)28(29,30)31)25(35-17-34-24)39-13-14-40-26-32-15-21(41-4)16-33-26/h5-12,15-17H,13-14H2,1-4H3,(H,34,35,36)
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n/an/a 0.00170n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]-ET-1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells


J Med Chem 44: 3355-68 (2001)


BindingDB Entry DOI: 10.7270/Q2QN662B
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50107562
PNG
(CHEMBL168119 | N-[6-[2-(5-Bromo-pyrimidin-2-yloxy)...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCOc1ncc(Br)cn1)N1CCC(O)CC1
Show InChI InChI=1S/C32H37BrN6O7S/c1-32(2,3)21-9-11-24(12-10-21)47(41,42)38-28-27(46-26-8-6-5-7-25(26)43-4)29(37-30(36-28)39-15-13-23(40)14-16-39)44-17-18-45-31-34-19-22(33)20-35-31/h5-12,19-20,23,40H,13-18H2,1-4H3,(H,36,37,38)
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n/an/a 0.00250n/an/an/an/an/an/a



Tanabe Seiyaku Co. Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.


Bioorg Med Chem Lett 12: 81-4 (2001)


BindingDB Entry DOI: 10.7270/Q2VX0FSC
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50105055
PNG
(4-tert-Butyl-N-{6-[2-(5-hydroxymethyl-pyrimidin-2-...)
Show SMILES Cc1ccc(cc1)-c1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(CO)cn1
Show InChI InChI=1S/C28H31N5O5S/c1-19-5-7-21(8-6-19)24-25(33-39(35,36)23-11-9-22(10-12-23)28(2,3)4)31-18-32-26(24)37-13-14-38-27-29-15-20(17-34)16-30-27/h5-12,15-16,18,34H,13-14,17H2,1-4H3,(H,31,32,33)
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n/an/a 0.00260n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic membrane


J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50105048
PNG
(CHEMBL112144 | N-[6-[2-(5-Bromo-pyrimidin-2-yloxy)...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H28BrN5O6S/c1-27(2,3)18-9-11-20(12-10-18)40(34,35)33-24-23(39-22-8-6-5-7-21(22)36-4)25(32-17-31-24)37-13-14-38-26-29-15-19(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)
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n/an/a 0.00390n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]-ET-1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells


J Med Chem 44: 3355-68 (2001)


BindingDB Entry DOI: 10.7270/Q2QN662B
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50105048
PNG
(CHEMBL112144 | N-[6-[2-(5-Bromo-pyrimidin-2-yloxy)...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H28BrN5O6S/c1-27(2,3)18-9-11-20(12-10-18)40(34,35)33-24-23(39-22-8-6-5-7-21(22)36-4)25(32-17-31-24)37-13-14-38-26-29-15-19(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)
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n/an/a 0.00390n/an/an/an/an/an/a



Tanabe Seiyaku Co. Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.


Bioorg Med Chem Lett 12: 81-4 (2001)


BindingDB Entry DOI: 10.7270/Q2VX0FSC
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50107561
PNG
(CHEMBL168441 | N-[6-[2-(5-Bromo-pyrimidin-2-yloxy)...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(NCCO)nc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C29H33BrN6O7S/c1-29(2,3)19-9-11-21(12-10-19)44(38,39)36-25-24(43-23-8-6-5-7-22(23)40-4)26(35-27(34-25)31-13-14-37)41-15-16-42-28-32-17-20(30)18-33-28/h5-12,17-18,37H,13-16H2,1-4H3,(H2,31,34,35,36)
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n/an/a 0.00530n/an/an/an/an/an/a



Tanabe Seiyaku Co. Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.


Bioorg Med Chem Lett 12: 81-4 (2001)


BindingDB Entry DOI: 10.7270/Q2VX0FSC
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50105051
PNG
(CHEMBL112624 | N-{6-[2-(5-Bromo-pyrimidin-2-yloxy)...)
Show SMILES Cc1ccc(cc1)-c1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)CO)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H28BrN5O5S/c1-18-4-6-19(7-5-18)23-24(33-39(35,36)22-10-8-20(9-11-22)27(2,3)16-34)31-17-32-25(23)37-12-13-38-26-29-14-21(28)15-30-26/h4-11,14-15,17,34H,12-13,16H2,1-3H3,(H,31,32,33)
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n/an/a 0.00620n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic membrane


J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50105047
PNG
(Acetic acid ethyl ester4-tert-Butyl-N-{5-(3,4-dime...)
Show SMILES COc1ccc(cc1OC)-c1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(SC)cn1
Show InChI InChI=1S/C29H33N5O6S2/c1-29(2,3)20-8-10-22(11-9-20)42(35,36)34-26-25(19-7-12-23(37-4)24(15-19)38-5)27(33-18-32-26)39-13-14-40-28-30-16-21(41-6)17-31-28/h7-12,15-18H,13-14H2,1-6H3,(H,32,33,34)
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n/an/a 0.00850n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]-ET-1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells


J Med Chem 44: 3355-68 (2001)


BindingDB Entry DOI: 10.7270/Q2QN662B
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50104986
PNG
(4-tert-Butyl-N-{5-(4-ethyl-phenyl)-6-[2-(5-methyls...)
Show SMILES CCc1ccc(cc1)-c1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(SC)cn1
Show InChI InChI=1S/C29H33N5O4S2/c1-6-20-7-9-21(10-8-20)25-26(34-40(35,36)24-13-11-22(12-14-24)29(2,3)4)32-19-33-27(25)37-15-16-38-28-30-17-23(39-5)18-31-28/h7-14,17-19H,6,15-16H2,1-5H3,(H,32,33,34)
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n/an/a 0.0130n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]-ET-1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells


J Med Chem 44: 3355-68 (2001)


BindingDB Entry DOI: 10.7270/Q2QN662B
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50105040
PNG
(4-tert-Butyl-N-{5-(3-methoxy-phenoxy)-6-[2-(5-meth...)
Show SMILES COc1cccc(Oc2c(NS(=O)(=O)c3ccc(cc3)C(C)(C)C)ncnc2OCCOc2ncc(OC)cn2)c1
Show InChI InChI=1S/C28H31N5O7S/c1-28(2,3)19-9-11-23(12-10-19)41(34,35)33-25-24(40-21-8-6-7-20(15-21)36-4)26(32-18-31-25)38-13-14-39-27-29-16-22(37-5)17-30-27/h6-12,15-18H,13-14H2,1-5H3,(H,31,32,33)
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n/an/a 0.0150n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]-ET-1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells


J Med Chem 44: 3355-68 (2001)


BindingDB Entry DOI: 10.7270/Q2QN662B
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50105026
PNG
(CHEMBL115724 | N-[6-[2-(5-Bromo-pyrimidin-2-yloxy)...)
Show SMILES COc1ccccc1Sc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H28BrN5O5S2/c1-27(2,3)18-9-11-20(12-10-18)40(34,35)33-24-23(39-22-8-6-5-7-21(22)36-4)25(32-17-31-24)37-13-14-38-26-29-15-19(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)
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n/an/a 0.0180n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]-ET-1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells


J Med Chem 44: 3355-68 (2001)


BindingDB Entry DOI: 10.7270/Q2QN662B
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50107567
PNG
(CHEMBL170908 | N-[6-[2-(5-Bromo-pyrimidin-2-yloxy)...)
Show SMILES CCCc1nc(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)c(Oc2ccccc2OC)c(OCCOc2ncc(Br)cn2)n1
Show InChI InChI=1S/C30H34BrN5O6S/c1-6-9-25-34-27(36-43(37,38)22-14-12-20(13-15-22)30(2,3)4)26(42-24-11-8-7-10-23(24)39-5)28(35-25)40-16-17-41-29-32-18-21(31)19-33-29/h7-8,10-15,18-19H,6,9,16-17H2,1-5H3,(H,34,35,36)
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Tanabe Seiyaku Co. Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.


Bioorg Med Chem Lett 12: 81-4 (2001)


BindingDB Entry DOI: 10.7270/Q2VX0FSC
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50105025
PNG
(4-tert-Butyl-N-{5-(3-methoxy-phenyl)-6-[2-(5-methy...)
Show SMILES COc1cccc(c1)-c1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(SC)cn1
Show InChI InChI=1S/C28H31N5O5S2/c1-28(2,3)20-9-11-23(12-10-20)40(34,35)33-25-24(19-7-6-8-21(15-19)36-4)26(32-18-31-25)37-13-14-38-27-29-16-22(39-5)17-30-27/h6-12,15-18H,13-14H2,1-5H3,(H,31,32,33)
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Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]-ET-1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells


J Med Chem 44: 3355-68 (2001)


BindingDB Entry DOI: 10.7270/Q2QN662B
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50369954
PNG
(CHEMBL1627023)
Show SMILES Cc1ccc(cc1)-c1c([N-]S(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(CO)cn1
Show InChI InChI=1S/C28H30N5O5S/c1-19-5-7-21(8-6-19)24-25(33-39(35,36)23-11-9-22(10-12-23)28(2,3)4)31-18-32-26(24)37-13-14-38-27-29-15-20(17-34)16-30-27/h5-12,15-16,18,34H,13-14,17H2,1-4H3/q-1
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n/an/a 0.0340n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic membrane


J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50104988
PNG
(4-tert-Butyl-N-{6-[2-(5-pyridin-2-yl-pyrimidin-2-y...)
Show SMILES Cc1ccc(cc1)-c1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(cn1)-c1ccccn1
Show InChI InChI=1S/C32H32N6O4S/c1-22-8-10-23(11-9-22)28-29(38-43(39,40)26-14-12-25(13-15-26)32(2,3)4)36-21-37-30(28)41-17-18-42-31-34-19-24(20-35-31)27-7-5-6-16-33-27/h5-16,19-21H,17-18H2,1-4H3,(H,36,37,38)
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n/an/a 0.0360n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]-ET-1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells


J Med Chem 44: 3355-68 (2001)


BindingDB Entry DOI: 10.7270/Q2QN662B
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50104995
PNG
(CHEMBL369489 | sodium salt of N-{6-[2-(5-Bromo-pyr...)
Show SMILES Cc1ccc(cc1)-c1c([N-]S(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H27BrN5O4S/c1-18-5-7-19(8-6-18)23-24(33-38(34,35)22-11-9-20(10-12-22)27(2,3)4)31-17-32-25(23)36-13-14-37-26-29-15-21(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3/q-1
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n/an/a 0.0390n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]-ET-1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells


J Med Chem 44: 3355-68 (2001)


BindingDB Entry DOI: 10.7270/Q2QN662B
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50105033
PNG
(CHEMBL112531 | N-{6-[2-(5-Bromo-pyrimidin-2-yloxy)...)
Show SMILES Cc1ccc(cc1)-c1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H28BrN5O4S/c1-18-5-7-19(8-6-18)23-24(33-38(34,35)22-11-9-20(10-12-22)27(2,3)4)31-17-32-25(23)36-13-14-37-26-29-15-21(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)
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Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit specific binding of [125I]- -ET-1 to rat A 10 cells which express endothelin A receptor


J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50105054
PNG
(4-tert-Butyl-N-{5-(4-hydroxymethyl-phenyl)-6-[2-(5...)
Show SMILES CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(cc3)C(C)(C)C)c2-c2ccc(CO)cc2)nc1
Show InChI InChI=1S/C28H31N5O5S2/c1-28(2,3)21-9-11-23(12-10-21)40(35,36)33-25-24(20-7-5-19(17-34)6-8-20)26(32-18-31-25)37-13-14-38-27-29-15-22(39-4)16-30-27/h5-12,15-16,18,34H,13-14,17H2,1-4H3,(H,31,32,33)
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Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic membrane


J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50105057
PNG
(CHEMBL324184 | N-[6-[2-(5-Bromo-pyrimidin-2-yloxy)...)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(CO)cc1
Show InChI InChI=1S/C27H28BrN5O5S/c1-27(2,3)20-8-10-22(11-9-20)39(35,36)33-24-23(19-6-4-18(16-34)5-7-19)25(32-17-31-24)37-12-13-38-26-29-14-21(28)15-30-26/h4-11,14-15,17,34H,12-13,16H2,1-3H3,(H,31,32,33)
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Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic membrane


J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50107556
PNG
(CHEMBL170493 | N-{6-[2-(5-Bromo-pyrimidin-2-yloxy)...)
Show SMILES Cc1ccc(cc1)-c1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCOc1ncc(Br)cn1)-c1ccccn1
Show InChI InChI=1S/C32H31BrN6O4S/c1-21-8-10-22(11-9-21)27-29(39-44(40,41)25-14-12-23(13-15-25)32(2,3)4)37-28(26-7-5-6-16-34-26)38-30(27)42-17-18-43-31-35-19-24(33)20-36-31/h5-16,19-20H,17-18H2,1-4H3,(H,37,38,39)
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n/an/a 0.0430n/an/an/an/an/an/a



Tanabe Seiyaku Co. Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.


Bioorg Med Chem Lett 12: 81-4 (2001)


BindingDB Entry DOI: 10.7270/Q2VX0FSC
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50104992
PNG
(CHEMBL114700 | N-[6-[2-(5-Bromo-pyrimidin-2-yloxy)...)
Show SMILES COc1cccc(Oc2c(NS(=O)(=O)c3ccc(cc3)C(C)(C)C)ncnc2OCCOc2ncc(Br)cn2)c1
Show InChI InChI=1S/C27H28BrN5O6S/c1-27(2,3)18-8-10-22(11-9-18)40(34,35)33-24-23(39-21-7-5-6-20(14-21)36-4)25(32-17-31-24)37-12-13-38-26-29-15-19(28)16-30-26/h5-11,14-17H,12-13H2,1-4H3,(H,31,32,33)
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Tanabe Seiyaku Co. Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane


Bioorg Med Chem Lett 12: 81-4 (2001)


BindingDB Entry DOI: 10.7270/Q2VX0FSC
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50104992
PNG
(CHEMBL114700 | N-[6-[2-(5-Bromo-pyrimidin-2-yloxy)...)
Show SMILES COc1cccc(Oc2c(NS(=O)(=O)c3ccc(cc3)C(C)(C)C)ncnc2OCCOc2ncc(Br)cn2)c1
Show InChI InChI=1S/C27H28BrN5O6S/c1-27(2,3)18-8-10-22(11-9-18)40(34,35)33-24-23(39-21-7-5-6-20(14-21)36-4)25(32-17-31-24)37-12-13-38-26-29-15-19(28)16-30-26/h5-11,14-17H,12-13H2,1-4H3,(H,31,32,33)
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Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]-ET-1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells


J Med Chem 44: 3355-68 (2001)


BindingDB Entry DOI: 10.7270/Q2QN662B
More data for this
Ligand-Target Pair
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