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Compile Data Set for Download or QSAR

Found 1970 hits with Last Name = 'castro' and Initial = 'a'   
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
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29864
PNG
(N-(Pyridin-2-yl) arylsulfonamide, 26)
Show SMILES Nc1cccc(NS(=O)(=O)c2ccc(cc2)-c2ccc(cc2)C#N)n1
Show InChI InChI=1S/C18H14N4O2S/c19-12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)25(23,24)22-18-3-1-2-17(20)21-18/h1-11H,(H3,20,21,22)
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<1<-50.9n/an/an/an/an/a8.022



Pfizer



Assay Description
The enzyme assay was performed in a round-bottom 96-well plate. The enzyme was pre-incubated in the assay buffer in the presence of NADPH and inhibit...


Bioorg Med Chem Lett 19: 3493-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.011
BindingDB Entry DOI: 10.7270/Q2SB4428
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50121472
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCc1cccc(CNc3nccc(NC[C@@H]4CCCO4)n3)c1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C38H47N5O3/c1-25-18-31-32(38(4,5)15-14-37(31,2)3)21-28(25)20-29-11-12-33(46-29)35(44)41-22-26-8-6-9-27(19-26)23-42-36-39-16-13-34(43-36)40-24-30-10-7-17-45-30/h6,8-9,11-13,16,18-19,21,30H,7,10,14-15,17,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)/t30-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity towards rat gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3635-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8DXZ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29863
PNG
(N-(Pyridin-2-yl) arylsulfonamide, 25)
Show SMILES CC(C)c1cccc(NS(=O)(=O)c2ccc(cc2)-c2ccc(cc2)C#N)n1
Show InChI InChI=1S/C21H19N3O2S/c1-15(2)20-4-3-5-21(23-20)24-27(25,26)19-12-10-18(11-13-19)17-8-6-16(14-22)7-9-17/h3-13,15H,1-2H3,(H,23,24)
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1.70 -49.6n/an/an/an/an/a8.022



Pfizer



Assay Description
The enzyme assay was performed in a round-bottom 96-well plate. The enzyme was pre-incubated in the assay buffer in the presence of NADPH and inhibit...


Bioorg Med Chem Lett 19: 3493-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.011
BindingDB Entry DOI: 10.7270/Q2SB4428
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29862
PNG
(N-(Pyridin-2-yl) arylsulfonamide, 24)
Show SMILES O=S(=O)(Nc1cccc(n1)C1CC1)c1ccc(cc1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C21H17N3O2S/c22-14-15-4-6-16(7-5-15)17-10-12-19(13-11-17)27(25,26)24-21-3-1-2-20(23-21)18-8-9-18/h1-7,10-13,18H,8-9H2,(H,23,24)
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1.90 -49.3n/an/an/an/an/a8.022



Pfizer



Assay Description
The enzyme assay was performed in a round-bottom 96-well plate. The enzyme was pre-incubated in the assay buffer in the presence of NADPH and inhibit...


Bioorg Med Chem Lett 19: 3493-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.011
BindingDB Entry DOI: 10.7270/Q2SB4428
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50121475
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCc1cccc(CNc3ccnc(NC[C@@H]4CCCO4)n3)c1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C38H47N5O3/c1-25-18-31-32(38(4,5)15-14-37(31,2)3)21-28(25)20-29-11-12-33(46-29)35(44)41-23-27-9-6-8-26(19-27)22-40-34-13-16-39-36(43-34)42-24-30-10-7-17-45-30/h6,8-9,11-13,16,18-19,21,30H,7,10,14-15,17,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)/t30-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity towards rat gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3635-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8DXZ
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50121461
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCc1cccc(CNc3nccc(NC[C@H]4CCCO4)n3)c1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C38H47N5O3/c1-25-18-31-32(38(4,5)15-14-37(31,2)3)21-28(25)20-29-11-12-33(46-29)35(44)41-22-26-8-6-9-27(19-26)23-42-36-39-16-13-34(43-36)40-24-30-10-7-17-45-30/h6,8-9,11-13,16,18-19,21,30H,7,10,14-15,17,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)/t30-/m1/s1
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3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity towards rat gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3635-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8DXZ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29860
PNG
(N-(Pyridin-2-yl) arylsulfonamide, 22)
Show SMILES Cc1cccc(NS(=O)(=O)c2ccc(cc2)-c2ccc(cc2)C#N)n1
Show InChI InChI=1S/C19H15N3O2S/c1-14-3-2-4-19(21-14)22-25(23,24)18-11-9-17(10-12-18)16-7-5-15(13-20)6-8-16/h2-12H,1H3,(H,21,22)
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4 -47.5n/an/an/an/an/a8.022



Pfizer



Assay Description
The enzyme assay was performed in a round-bottom 96-well plate. The enzyme was pre-incubated in the assay buffer in the presence of NADPH and inhibit...


Bioorg Med Chem Lett 19: 3493-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.011
BindingDB Entry DOI: 10.7270/Q2SB4428
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50121484
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCc1cccc(CNc3ccnc(NC[C@H]4CCCO4)n3)c1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C38H47N5O3/c1-25-18-31-32(38(4,5)15-14-37(31,2)3)21-28(25)20-29-11-12-33(46-29)35(44)41-23-27-9-6-8-26(19-27)22-40-34-13-16-39-36(43-34)42-24-30-10-7-17-45-30/h6,8-9,11-13,16,18-19,21,30H,7,10,14-15,17,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)/t30-/m1/s1
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4.70n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
Competitive inhibition of GnRH-stimulated extracellular acidification in cells expressing recombinant rat GnRH receptor


Bioorg Med Chem Lett 12: 3635-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8DXZ
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50121484
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCc1cccc(CNc3ccnc(NC[C@H]4CCCO4)n3)c1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C38H47N5O3/c1-25-18-31-32(38(4,5)15-14-37(31,2)3)21-28(25)20-29-11-12-33(46-29)35(44)41-23-27-9-6-8-26(19-27)22-40-34-13-16-39-36(43-34)42-24-30-10-7-17-45-30/h6,8-9,11-13,16,18-19,21,30H,7,10,14-15,17,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)/t30-/m1/s1
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4.70n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity towards rat gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3635-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8DXZ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29866
PNG
(N-(Pyridin-2-yl) arylsulfonamide, 28)
Show SMILES CCNc1cccc(NS(=O)(=O)c2ccc(cc2)-c2ccc(cc2)C#N)n1
Show InChI InChI=1S/C20H18N4O2S/c1-2-22-19-4-3-5-20(23-19)24-27(25,26)18-12-10-17(11-13-18)16-8-6-15(14-21)7-9-16/h3-13H,2H2,1H3,(H2,22,23,24)
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4.80 -47.0n/an/an/an/an/a8.022



Pfizer



Assay Description
The enzyme assay was performed in a round-bottom 96-well plate. The enzyme was pre-incubated in the assay buffer in the presence of NADPH and inhibit...


Bioorg Med Chem Lett 19: 3493-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.011
BindingDB Entry DOI: 10.7270/Q2SB4428
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29858
PNG
(N-(Pyridin-2-yl) arylsulfonamide, 20)
Show SMILES Cc1cccc(NS(=O)(=O)c2ccc(cc2)-c2ccc(Cl)cc2)n1
Show InChI InChI=1S/C18H15ClN2O2S/c1-13-3-2-4-18(20-13)21-24(22,23)17-11-7-15(8-12-17)14-5-9-16(19)10-6-14/h2-12H,1H3,(H,20,21)
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5.80 -46.5n/an/an/an/an/a8.022



Pfizer



Assay Description
The enzyme assay was performed in a round-bottom 96-well plate. The enzyme was pre-incubated in the assay buffer in the presence of NADPH and inhibit...


Bioorg Med Chem Lett 19: 3493-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.011
BindingDB Entry DOI: 10.7270/Q2SB4428
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50121464
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCc1cccc(CNc3nccc(NCC4CCCO4)n3)c1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C38H47N5O3/c1-25-18-31-32(38(4,5)15-14-37(31,2)3)21-28(25)20-29-11-12-33(46-29)35(44)41-22-26-8-6-9-27(19-26)23-42-36-39-16-13-34(43-36)40-24-30-10-7-17-45-30/h6,8-9,11-13,16,18-19,21,30H,7,10,14-15,17,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)
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6n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity towards rat gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3635-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8DXZ
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50095181
PNG
(CHEMBL96680 | N-(3-Aminomethyl-phenyl)-furan-2-car...)
Show SMILES NCc1cccc(NC(=N)c2ccco2)c1
Show InChI InChI=1S/C12H13N3O/c13-8-9-3-1-4-10(7-9)15-12(14)11-5-2-6-16-11/h1-7H,8,13H2,(H2,14,15)
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6.30n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)


Article DOI: 10.1016/j.bmc.2008.04.036
BindingDB Entry DOI: 10.7270/Q2611040
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29861
PNG
(N-(Pyridin-2-yl) arylsulfonamide, 23)
Show SMILES CCc1cccc(NS(=O)(=O)c2ccc(cc2)-c2ccc(cc2)C#N)n1
Show InChI InChI=1S/C20H17N3O2S/c1-2-18-4-3-5-20(22-18)23-26(24,25)19-12-10-17(11-13-19)16-8-6-15(14-21)7-9-16/h3-13H,2H2,1H3,(H,22,23)
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6.60 -46.2n/an/an/an/an/a8.022



Pfizer



Assay Description
The enzyme assay was performed in a round-bottom 96-well plate. The enzyme was pre-incubated in the assay buffer in the presence of NADPH and inhibit...


Bioorg Med Chem Lett 19: 3493-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.011
BindingDB Entry DOI: 10.7270/Q2SB4428
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50121462
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cnc(NCc2cccc(CNC(=O)c3ccc(Cc4cc5c(cc4C)C(C)(C)CCC5(C)C)o3)c2)nc1NCC1CCCO1
Show InChI InChI=1S/C39H49N5O3/c1-25-17-32-33(39(5,6)15-14-38(32,3)4)20-29(25)19-30-12-13-34(47-30)36(45)41-22-27-9-7-10-28(18-27)23-43-37-42-21-26(2)35(44-37)40-24-31-11-8-16-46-31/h7,9-10,12-13,17-18,20-21,31H,8,11,14-16,19,22-24H2,1-6H3,(H,41,45)(H2,40,42,43,44)
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7n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity towards rat gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3635-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8DXZ
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50121466
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCc1cccc(CNc3nccc(n3)N3CCOCC3)c1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C37H45N5O3/c1-25-19-30-31(37(4,5)13-12-36(30,2)3)22-28(25)21-29-9-10-32(45-29)34(43)39-23-26-7-6-8-27(20-26)24-40-35-38-14-11-33(41-35)42-15-17-44-18-16-42/h6-11,14,19-20,22H,12-13,15-18,21,23-24H2,1-5H3,(H,39,43)(H,38,40,41)
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7.5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity towards rat gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3635-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8DXZ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121472
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCc1cccc(CNc3nccc(NC[C@@H]4CCCO4)n3)c1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C38H47N5O3/c1-25-18-31-32(38(4,5)15-14-37(31,2)3)21-28(25)20-29-11-12-33(46-29)35(44)41-22-26-8-6-9-27(19-26)23-42-36-39-16-13-34(43-36)40-24-30-10-7-17-45-30/h6,8-9,11-13,16,18-19,21,30H,7,10,14-15,17,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)/t30-/m0/s1
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8n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3635-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8DXZ
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50095172
PNG
(CHEMBL262040 | N-(3-Aminomethyl-phenyl)-thiophene-...)
Show SMILES NCc1cccc(NC(=N)c2cccs2)c1
Show InChI InChI=1S/C12H13N3S/c13-8-9-3-1-4-10(7-9)15-12(14)11-5-2-6-16-11/h1-7H,8,13H2,(H2,14,15)
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8.70n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)


Article DOI: 10.1016/j.bmc.2008.04.036
BindingDB Entry DOI: 10.7270/Q2611040
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50121470
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCC1CCCC(C1)Nc1nccc(NCC3CCCO3)n1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C37H51N5O3/c1-24-18-30-31(37(4,5)15-14-36(30,2)3)21-26(24)20-28-11-12-32(45-28)34(43)40-22-25-8-6-9-27(19-25)41-35-38-16-13-33(42-35)39-23-29-10-7-17-44-29/h11-13,16,18,21,25,27,29H,6-10,14-15,17,19-20,22-23H2,1-5H3,(H,40,43)(H2,38,39,41,42)
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9n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity towards rat gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3635-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8DXZ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121484
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCc1cccc(CNc3ccnc(NC[C@H]4CCCO4)n3)c1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C38H47N5O3/c1-25-18-31-32(38(4,5)15-14-37(31,2)3)21-28(25)20-29-11-12-33(46-29)35(44)41-23-27-9-6-8-26(19-27)22-40-34-13-16-39-36(43-34)42-24-30-10-7-17-45-30/h6,8-9,11-13,16,18-19,21,30H,7,10,14-15,17,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)/t30-/m1/s1
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9.30n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3635-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8DXZ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29865
PNG
(N-(Pyridin-2-yl) arylsulfonamide, 27)
Show SMILES CNc1cccc(NS(=O)(=O)c2ccc(cc2)-c2ccc(cc2)C#N)n1
Show InChI InChI=1S/C19H16N4O2S/c1-21-18-3-2-4-19(22-18)23-26(24,25)17-11-9-16(10-12-17)15-7-5-14(13-20)6-8-15/h2-12H,1H3,(H2,21,22,23)
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9.80 -45.3n/an/an/an/an/a8.022



Pfizer



Assay Description
The enzyme assay was performed in a round-bottom 96-well plate. The enzyme was pre-incubated in the assay buffer in the presence of NADPH and inhibit...


Bioorg Med Chem Lett 19: 3493-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.011
BindingDB Entry DOI: 10.7270/Q2SB4428
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121475
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCc1cccc(CNc3ccnc(NC[C@@H]4CCCO4)n3)c1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C38H47N5O3/c1-25-18-31-32(38(4,5)15-14-37(31,2)3)21-28(25)20-29-11-12-33(46-29)35(44)41-23-27-9-6-8-26(19-27)22-40-34-13-16-39-36(43-34)42-24-30-10-7-17-45-30/h6,8-9,11-13,16,18-19,21,30H,7,10,14-15,17,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)/t30-/m0/s1
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10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3635-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8DXZ
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50121483
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES COCCCNc1ccnc(NCc2cccc(CNC(=O)c3ccc(Cc4cc5c(cc4C)C(C)(C)CCC5(C)C)o3)c2)n1
Show InChI InChI=1S/C37H47N5O3/c1-25-19-30-31(37(4,5)15-14-36(30,2)3)22-28(25)21-29-11-12-32(45-29)34(43)40-23-26-9-7-10-27(20-26)24-41-35-39-17-13-33(42-35)38-16-8-18-44-6/h7,9-13,17,19-20,22H,8,14-16,18,21,23-24H2,1-6H3,(H,40,43)(H2,38,39,41,42)
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11n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity towards rat gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3635-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8DXZ
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50271363
PNG
(CHEMBL476988 | N-(3-Aminomethyl-phenyl)-2-methylsu...)
Show SMILES CSCC(=N)Nc1cccc(CN)c1
Show InChI InChI=1S/C10H15N3S/c1-14-7-10(12)13-9-4-2-3-8(5-9)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)
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11n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)


Article DOI: 10.1016/j.bmc.2008.04.036
BindingDB Entry DOI: 10.7270/Q2611040
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121483
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES COCCCNc1ccnc(NCc2cccc(CNC(=O)c3ccc(Cc4cc5c(cc4C)C(C)(C)CCC5(C)C)o3)c2)n1
Show InChI InChI=1S/C37H47N5O3/c1-25-19-30-31(37(4,5)15-14-36(30,2)3)22-28(25)21-29-11-12-32(45-29)34(43)40-23-26-9-7-10-27(20-26)24-41-35-39-17-13-33(42-35)38-16-8-18-44-6/h7,9-13,17,19-20,22H,8,14-16,18,21,23-24H2,1-6H3,(H,40,43)(H2,38,39,41,42)
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11n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3635-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8DXZ
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50271464
PNG
(CHEMBL455310 | N-(3-Aminomethyl-phenyl)-2-fluoro-a...)
Show SMILES NCc1cccc(NC(=N)CF)c1
Show InChI InChI=1S/C9H12FN3/c10-5-9(12)13-8-3-1-2-7(4-8)6-11/h1-4H,5-6,11H2,(H2,12,13)
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11n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)


Article DOI: 10.1016/j.bmc.2008.04.036
BindingDB Entry DOI: 10.7270/Q2611040
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121081
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NC[C@H]1CC[C@@H](CC1)C(N)=O)C(C)(C)CCC2(C)C |wU:20.25,wD:17.18,(9.62,-7.31,;8.27,-6.52,;6.94,-7.29,;5.61,-6.52,;5.61,-4.98,;6.94,-4.21,;8.27,-4.98,;9.62,-4.21,;9.62,-2.67,;10.78,-1.63,;10.16,-.24,;8.62,-.4,;8.29,-1.9,;7.61,.77,;6.1,.47,;8.1,2.22,;7.09,3.38,;5.58,3.08,;4.56,4.25,;3.06,3.96,;2.57,2.49,;3.57,1.33,;5.07,1.63,;1.05,2.19,;.03,3.33,;.56,.72,;4.28,-4.21,;5.61,-3.44,;2.94,-3.44,;2.94,-4.98,;2.94,-6.52,;4.28,-7.29,;5.37,-8.38,;2.78,-7.7,)|
Show InChI InChI=1S/C29H40N2O3/c1-18-14-23-24(29(4,5)13-12-28(23,2)3)16-21(18)15-22-10-11-25(34-22)27(33)31-17-19-6-8-20(9-7-19)26(30)32/h10-11,14,16,19-20H,6-9,12-13,15,17H2,1-5H3,(H2,30,32)(H,31,33)/t19-,20-
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13n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity to human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3467-70 (2002)


BindingDB Entry DOI: 10.7270/Q20K27X7
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121462
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cnc(NCc2cccc(CNC(=O)c3ccc(Cc4cc5c(cc4C)C(C)(C)CCC5(C)C)o3)c2)nc1NCC1CCCO1
Show InChI InChI=1S/C39H49N5O3/c1-25-17-32-33(39(5,6)15-14-38(32,3)4)20-29(25)19-30-12-13-34(47-30)36(45)41-22-27-9-7-10-28(18-27)23-43-37-42-21-26(2)35(44-37)40-24-31-11-8-16-46-31/h7,9-10,12-13,17-18,20-21,31H,8,11,14-16,19,22-24H2,1-6H3,(H,41,45)(H2,40,42,43,44)
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14n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3635-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8DXZ
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50271882
PNG
(2-{2-[4-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ET...)
Show SMILES NC(=N)SCCc1ccc(CCSC(N)=N)cc1
Show InChI InChI=1S/C12H18N4S2/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16/h1-4H,5-8H2,(H3,13,14)(H3,15,16)
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16n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)


Article DOI: 10.1016/j.bmc.2008.04.036
BindingDB Entry DOI: 10.7270/Q2611040
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121090
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NC[C@H]1CC[C@H](CNC(N)=N)CC1)C(C)(C)CCC2(C)C |wU:20.22,wD:17.18,(13.73,-14.94,;12.37,-14.16,;11.04,-14.93,;9.71,-14.16,;9.71,-12.62,;11.04,-11.85,;12.37,-12.62,;13.73,-11.85,;13.73,-10.31,;14.89,-9.27,;14.26,-7.89,;12.72,-8.03,;12.4,-9.54,;11.71,-6.87,;10.2,-7.17,;12.21,-5.42,;11.2,-4.25,;9.69,-4.56,;8.68,-3.39,;7.17,-3.67,;6.67,-5.14,;5.16,-5.46,;4.14,-4.3,;4.63,-2.85,;3.6,-1.7,;6.12,-2.54,;7.68,-6.31,;9.18,-6,;8.38,-11.85,;7.05,-11.08,;9.71,-11.08,;7.05,-12.62,;7.05,-14.16,;8.38,-14.93,;9.48,-16.01,;6.89,-15.34,)|
Show InChI InChI=1S/C30H44N4O2/c1-19-14-24-25(30(4,5)13-12-29(24,2)3)16-22(19)15-23-10-11-26(36-23)27(35)33-17-20-6-8-21(9-7-20)18-34-28(31)32/h10-11,14,16,20-21H,6-9,12-13,15,17-18H2,1-5H3,(H,33,35)(H4,31,32,34)/t20-,21-
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16n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity to human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3467-70 (2002)


BindingDB Entry DOI: 10.7270/Q20K27X7
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121103
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCC1CCC(CC1)C#N)C(C)(C)CCC2(C)C |(17.2,-15.94,;15.87,-15.15,;14.52,-15.92,;13.19,-15.15,;13.19,-13.61,;14.52,-12.84,;15.87,-13.61,;17.2,-12.84,;17.23,-11.3,;18.37,-10.25,;17.74,-8.87,;16.22,-9.01,;15.9,-10.53,;15.2,-7.85,;13.68,-8.15,;15.69,-6.4,;14.68,-5.25,;13.17,-5.54,;12.16,-4.37,;10.65,-4.67,;10.16,-6.14,;11.16,-7.29,;12.68,-7,;8.64,-6.45,;7.12,-6.75,;11.86,-12.84,;10.53,-12.07,;13.21,-12.07,;10.53,-13.61,;10.53,-15.15,;11.86,-15.92,;12.96,-17.01,;10.37,-16.32,)|
Show InChI InChI=1S/C29H38N2O2/c1-19-14-24-25(29(4,5)13-12-28(24,2)3)16-22(19)15-23-10-11-26(33-23)27(32)31-18-21-8-6-20(17-30)7-9-21/h10-11,14,16,20-21H,6-9,12-13,15,18H2,1-5H3,(H,31,32)
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17n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity to human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3467-70 (2002)


BindingDB Entry DOI: 10.7270/Q20K27X7
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121096
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCC1CCCC(CNC(=O)C(F)(F)F)C1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C31H41F3N2O3/c1-19-13-24-25(30(4,5)12-11-29(24,2)3)16-22(19)15-23-9-10-26(39-23)27(37)35-17-20-7-6-8-21(14-20)18-36-28(38)31(32,33)34/h9-10,13,16,20-21H,6-8,11-12,14-15,17-18H2,1-5H3,(H,35,37)(H,36,38)
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20n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity to human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3467-70 (2002)


BindingDB Entry DOI: 10.7270/Q20K27X7
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29857
PNG
(N-(Pyridin-2-yl) arylsulfonamide, 19)
Show SMILES Cc1cccc(NS(=O)(=O)c2ccc(cc2)-c2ccc(F)cc2)n1
Show InChI InChI=1S/C18H15FN2O2S/c1-13-3-2-4-18(20-13)21-24(22,23)17-11-7-15(8-12-17)14-5-9-16(19)10-6-14/h2-12H,1H3,(H,20,21)
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20 -43.5n/an/an/an/an/a8.022



Pfizer



Assay Description
The enzyme assay was performed in a round-bottom 96-well plate. The enzyme was pre-incubated in the assay buffer in the presence of NADPH and inhibit...


Bioorg Med Chem Lett 19: 3493-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.011
BindingDB Entry DOI: 10.7270/Q2SB4428
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50121481
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES COCCNc1nccc(NCc2cccc(CNC(=O)c3ccc(Cc4cc5c(cc4C)C(C)(C)CCC5(C)C)o3)c2)n1
Show InChI InChI=1S/C36H45N5O3/c1-24-18-29-30(36(4,5)14-13-35(29,2)3)21-27(24)20-28-10-11-31(44-28)33(42)40-23-26-9-7-8-25(19-26)22-39-32-12-15-37-34(41-32)38-16-17-43-6/h7-12,15,18-19,21H,13-14,16-17,20,22-23H2,1-6H3,(H,40,42)(H2,37,38,39,41)
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22n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity towards rat gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3635-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8DXZ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121087
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCC1CCC(CNCc3cc(=O)[nH]c(=O)[nH]3)CC1)C(C)(C)CCC2(C)C |(5.32,-14.61,;3.97,-13.84,;2.66,-14.61,;1.33,-13.84,;1.33,-12.3,;2.64,-11.53,;3.97,-12.3,;5.3,-11.51,;6.65,-12.28,;6.67,-13.82,;9.33,-13.77,;9.29,-12.23,;7.96,-11.49,;10.62,-11.44,;10.6,-9.9,;11.97,-12.19,;13.28,-11.39,;14.64,-12.14,;14.65,-13.7,;15.99,-14.44,;17.32,-13.66,;18.67,-14.4,;19.98,-13.61,;21.33,-14.37,;22.66,-13.59,;23.99,-14.33,;25.32,-13.56,;26.65,-14.31,;25.3,-12.02,;23.95,-11.25,;23.92,-9.71,;22.62,-12.05,;17.3,-12.09,;15.94,-11.35,;,-11.53,;-1.35,-10.76,;1.33,-10.74,;-1.32,-12.3,;-1.32,-13.84,;,-14.61,;1.33,-15.38,;-1.35,-15.36,)|
Show InChI InChI=1S/C34H46N4O4/c1-21-14-27-28(34(4,5)13-12-33(27,2)3)16-24(21)15-26-10-11-29(42-26)31(40)36-19-23-8-6-22(7-9-23)18-35-20-25-17-30(39)38-32(41)37-25/h10-11,14,16-17,22-23,35H,6-9,12-13,15,18-20H2,1-5H3,(H,36,40)(H2,37,38,39,41)
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24n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity to human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3467-70 (2002)


BindingDB Entry DOI: 10.7270/Q20K27X7
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121099
PNG
(4-({[5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-n...)
Show SMILES COC(=O)[C@H]1CC[C@H](CNC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)CC1 |wU:4.3,wD:7.7,(3.41,-.35,;4.92,-.05,;5.93,-1.2,;5.44,-2.66,;7.44,-.89,;7.95,.58,;9.45,.86,;10.46,-.29,;11.96,,;12.98,-1.17,;12.48,-2.61,;10.98,-2.91,;13.5,-3.78,;15.03,-3.62,;15.65,-5.01,;14.5,-6.04,;14.5,-7.58,;13.15,-8.35,;11.82,-7.58,;10.49,-8.35,;10.49,-9.89,;11.82,-10.66,;13.15,-9.89,;14.5,-10.67,;9.16,-10.66,;10.25,-11.75,;7.67,-11.07,;7.82,-9.89,;7.82,-8.35,;9.16,-7.58,;10.5,-6.81,;7.82,-6.81,;13.18,-5.27,;9.96,-1.75,;8.44,-2.05,)|
Show InChI InChI=1S/C30H41NO4/c1-19-15-24-25(30(4,5)14-13-29(24,2)3)17-22(19)16-23-11-12-26(35-23)27(32)31-18-20-7-9-21(10-8-20)28(33)34-6/h11-12,15,17,20-21H,7-10,13-14,16,18H2,1-6H3,(H,31,32)/t20-,21-
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24n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity to human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3467-70 (2002)


BindingDB Entry DOI: 10.7270/Q20K27X7
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50121479
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCC1CCC(CNc3nccc(NCC4CCCO4)n3)CC1)C(C)(C)CCC2(C)C |(-3.76,-4.21,;-5.12,-3.49,;-6.47,-4.21,;-7.83,-3.49,;-7.83,-2.07,;-6.47,-1.34,;-5.12,-2.05,;-3.76,-1.33,;-2.4,-2.05,;-2.4,-3.49,;.31,-3.49,;.31,-2.05,;-1.04,-1.33,;1.68,-1.34,;1.68,.1,;3.04,-2.07,;4.52,-1.18,;6.02,-2.01,;6.47,-3.67,;8.11,-4.11,;9.34,-2.9,;11.02,-3.36,;12.51,-2.48,;13.86,-1.76,;13.86,-.32,;15.22,.38,;16.58,-.32,;16.58,-1.76,;18.05,-2.65,;19.56,-1.83,;21.05,-2.72,;21.05,-4.43,;22.54,-5.29,;24.03,-2.72,;22.54,-1.86,;15.22,-2.48,;8.9,-1.24,;7.22,-.79,;-9.19,-1.34,;-10.55,-.63,;-7.83,-.61,;-10.53,-2.07,;-10.53,-3.5,;-9.19,-4.21,;-7.83,-4.92,;-10.55,-4.91,)|
Show InChI InChI=1S/C38H53N5O3/c1-25-19-31-32(38(4,5)16-15-37(31,2)3)21-28(25)20-29-12-13-33(46-29)35(44)41-22-26-8-10-27(11-9-26)23-42-36-39-17-14-34(43-36)40-24-30-7-6-18-45-30/h12-14,17,19,21,26-27,30H,6-11,15-16,18,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)
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26n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity towards rat gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3635-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8DXZ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121465
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NC[C@H]1CC[C@H](CNc3ccnc(NC[C@@H]4CCCO4)n3)CC1)C(C)(C)CCC2(C)C |wU:20.22,30.31,wD:17.18,(1.39,3.28,;.04,4,;-1.33,3.28,;-2.7,4,;-2.7,5.43,;-1.34,6.15,;.03,5.44,;1.38,6.17,;2.77,5.46,;2.76,4.01,;5.48,4,;5.48,5.44,;4.13,6.17,;6.86,6.17,;6.87,7.61,;8.23,5.43,;9.59,6.14,;10.96,5.43,;10.94,3.99,;12.31,3.26,;13.68,3.99,;15.17,3.09,;16.69,3.92,;18.17,3.02,;18.17,1.58,;19.54,.86,;20.9,1.59,;20.9,3.02,;22.38,3.92,;23.92,3.09,;25.4,3.99,;26.63,2.78,;28.74,4.91,;27.49,6.12,;25.82,5.67,;19.54,3.75,;13.68,5.43,;12.31,6.14,;-4.07,6.17,;-5.43,6.88,;-2.7,6.89,;-5.41,5.43,;-5.41,3.99,;-4.07,3.28,;-2.7,2.57,;-5.43,2.57,)|
Show InChI InChI=1S/C38H53N5O3/c1-25-19-31-32(38(4,5)16-15-37(31,2)3)21-28(25)20-29-12-13-33(46-29)35(44)41-23-27-10-8-26(9-11-27)22-40-34-14-17-39-36(43-34)42-24-30-7-6-18-45-30/h12-14,17,19,21,26-27,30H,6-11,15-16,18,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)/t26-,27-,30-/m0/s1
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28n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3635-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8DXZ
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50055281
PNG
(2-Ethyl-isothiourea | CHEMBL321691 | ETHYLISOTHIOU...)
Show SMILES CCSC(N)=N
Show InChI InChI=1S/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)
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29n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)


Article DOI: 10.1016/j.bmc.2008.04.036
BindingDB Entry DOI: 10.7270/Q2611040
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121469
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc(NCc2cccc(CNC(=O)c3ccc(Cc4cc5c(cc4C)C(C)(C)CCC5(C)C)o3)c2)nc(N)n1
Show InChI InChI=1S/C34H41N5O2/c1-21-14-27-28(34(5,6)13-12-33(27,3)4)18-25(21)17-26-10-11-29(41-26)31(40)37-20-24-9-7-8-23(16-24)19-36-30-15-22(2)38-32(35)39-30/h7-11,14-16,18H,12-13,17,19-20H2,1-6H3,(H,37,40)(H3,35,36,38,39)
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29n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3635-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8DXZ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50166908
PNG
(5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca...)
Show SMILES C1C2CNCC1c1cc3nccnc3cc21
Show InChI InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2
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32.5n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodoMLA from rat cerebral cortex alpha7 nAChR at 50 nM incubated for 2 hrs by microplate scintillation assay


J Med Chem 55: 6512-22 (2012)


Article DOI: 10.1021/jm300575y
BindingDB Entry DOI: 10.7270/Q2CV4JV0
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50121478
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCc1ccc(CNc3nccc(NCC4CCCO4)n3)cc1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C38H47N5O3/c1-25-19-31-32(38(4,5)16-15-37(31,2)3)21-28(25)20-29-12-13-33(46-29)35(44)41-22-26-8-10-27(11-9-26)23-42-36-39-17-14-34(43-36)40-24-30-7-6-18-45-30/h8-14,17,19,21,30H,6-7,15-16,18,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)
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33n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity towards rat gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3635-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8DXZ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121464
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCc1cccc(CNc3nccc(NCC4CCCO4)n3)c1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C38H47N5O3/c1-25-18-31-32(38(4,5)15-14-37(31,2)3)21-28(25)20-29-11-12-33(46-29)35(44)41-22-26-8-6-9-27(19-26)23-42-36-39-16-13-34(43-36)40-24-30-10-7-17-45-30/h6,8-9,11-13,16,18-19,21,30H,7,10,14-15,17,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)
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33n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3635-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8DXZ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121467
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCc1cccc(CNc3cc(Cl)nc(N)n3)c1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C33H38ClN5O2/c1-20-13-25-26(33(4,5)12-11-32(25,2)3)16-23(20)15-24-9-10-27(41-24)30(40)37-19-22-8-6-7-21(14-22)18-36-29-17-28(34)38-31(35)39-29/h6-10,13-14,16-17H,11-12,15,18-19H2,1-5H3,(H,37,40)(H3,35,36,38,39)
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35n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3635-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8DXZ
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50271827
PNG
(2-Isopropyl-isothiourea | CHEMBL483091 | S-ISOPROP...)
Show SMILES CC(C)SC(N)=N
Show InChI InChI=1S/C4H10N2S/c1-3(2)7-4(5)6/h3H,1-2H3,(H3,5,6)
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37n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)


Article DOI: 10.1016/j.bmc.2008.04.036
BindingDB Entry DOI: 10.7270/Q2611040
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50138977
PNG
(CHEMBL419740 | N-(3-Aminomethyl-phenyl)-acetamidin...)
Show SMILES CC(=N)Nc1cccc(CN)c1
Show InChI InChI=1S/C9H13N3/c1-7(11)12-9-4-2-3-8(5-9)6-10/h2-5H,6,10H2,1H3,(H2,11,12)
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40n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)


Article DOI: 10.1016/j.bmc.2008.04.036
BindingDB Entry DOI: 10.7270/Q2611040
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121478
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCc1ccc(CNc3nccc(NCC4CCCO4)n3)cc1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C38H47N5O3/c1-25-19-31-32(38(4,5)16-15-37(31,2)3)21-28(25)20-29-12-13-33(46-29)35(44)41-22-26-8-10-27(11-9-26)23-42-36-39-17-14-34(43-36)40-24-30-7-6-18-45-30/h8-14,17,19,21,30H,6-7,15-16,18,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)
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40n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3635-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8DXZ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121091
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NC[C@@H]1CC[C@H](CNC(N)=N)CC1)C(C)(C)CCC2(C)C |wU:20.22,17.18,(9.88,-8.62,;8.54,-7.82,;7.19,-8.59,;5.86,-7.82,;5.86,-6.28,;7.19,-5.51,;8.54,-6.28,;9.88,-5.51,;9.89,-3.97,;11.04,-2.94,;10.41,-1.55,;8.89,-1.7,;8.56,-3.2,;7.87,-.54,;6.35,-.84,;8.36,.91,;7.36,2.07,;5.84,1.77,;4.84,2.94,;3.31,2.65,;2.83,1.18,;1.31,.88,;.29,2.02,;.78,3.49,;-.25,4.64,;2.29,3.8,;3.83,.02,;5.34,.32,;4.53,-5.51,;3.2,-4.74,;5.88,-4.74,;3.2,-6.28,;3.2,-7.82,;4.53,-8.59,;5.63,-9.69,;3.04,-9.01,)|
Show InChI InChI=1S/C30H44N4O2/c1-19-14-24-25(30(4,5)13-12-29(24,2)3)16-22(19)15-23-10-11-26(36-23)27(35)33-17-20-6-8-21(9-7-20)18-34-28(31)32/h10-11,14,16,20-21H,6-9,12-13,15,17-18H2,1-5H3,(H,33,35)(H4,31,32,34)/t20-,21+
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40n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity to human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3467-70 (2002)


BindingDB Entry DOI: 10.7270/Q20K27X7
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50224310
PNG
(5-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCC1CCC(CN=C(N)N)CC1)C(C)(C)CCC2(C)C |(6.78,4.17,;7.56,2.84,;9.09,2.85,;9.88,1.51,;9.1,.17,;7.57,.17,;6.81,1.51,;5.27,1.5,;4.5,.17,;5.27,-1.17,;4.24,-2.31,;2.83,-1.68,;2.99,-.15,;1.5,-2.45,;1.5,-3.99,;.17,-1.68,;-1.17,-2.45,;-2.5,-1.68,;-3.84,-2.45,;-5.18,-1.68,;-5.18,-.13,;-6.51,.64,;-7.84,-.13,;-9.18,.63,;-10.51,-.14,;-9.18,2.17,;-3.84,.65,;-2.5,-.13,;9.86,-1.16,;8.32,-1.15,;10.63,-2.48,;11.41,-1.17,;12.19,.17,;11.42,1.52,;12.95,1.52,;11.01,3.01,)|
Show InChI InChI=1S/C30H44N4O2/c1-19-14-24-25(30(4,5)13-12-29(24,2)3)16-22(19)15-23-10-11-26(36-23)27(35)33-17-20-6-8-21(9-7-20)18-34-28(31)32/h10-11,14,16,20-21H,6-9,12-13,15,17-18H2,1-5H3,(H,33,35)(H4,31,32,34)
KEGG

UniProtKB/SwissProt

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40n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity to human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3467-70 (2002)


BindingDB Entry DOI: 10.7270/Q20K27X7
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121086
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCC1CCC(CN)CC1)C(C)(C)CCC2(C)C |(-.7,-11.61,;-2.04,-10.83,;-3.38,-11.6,;-4.71,-10.83,;-4.71,-9.3,;-3.38,-8.53,;-2.04,-9.3,;-.7,-8.53,;-.69,-6.99,;.45,-5.95,;-.16,-4.57,;-1.69,-4.71,;-2.02,-6.22,;-2.72,-3.55,;-4.22,-3.85,;-2.21,-2.1,;-3.23,-.94,;-4.73,-1.24,;-5.23,-2.69,;-6.75,-2.99,;-7.75,-1.83,;-9.27,-2.14,;-10.29,-1,;-7.26,-.36,;-5.75,-.08,;-6.03,-8.53,;-7.38,-7.76,;-4.7,-7.76,;-7.38,-9.3,;-7.38,-10.83,;-6.03,-11.6,;-7.53,-12.01,;-4.94,-12.68,)|
Show InChI InChI=1S/C29H42N2O2/c1-19-14-24-25(29(4,5)13-12-28(24,2)3)16-22(19)15-23-10-11-26(33-23)27(32)31-18-21-8-6-20(17-30)7-9-21/h10-11,14,16,20-21H,6-9,12-13,15,17-18,30H2,1-5H3,(H,31,32)
KEGG

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42n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity to human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3467-70 (2002)


BindingDB Entry DOI: 10.7270/Q20K27X7
More data for this
Ligand-Target Pair
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