Found 37 hits Enz. Inhib. hit(s) with all data for entry = 50027623 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50261243
((R)-1-(2-fluoro-6-(trifluoromethyl)benzyl)-3-(2-am...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r,wD:29.31,(2.33,6.39,;1,5.62,;1.01,4.08,;2.35,3.31,;2.35,1.77,;1.02,.99,;-.31,1.77,;-.32,3.3,;-1.66,4.06,;-1.64,1,;-1.64,-.54,;-.31,-1.32,;-2.97,-1.31,;-2.97,-2.85,;-1.64,-3.62,;-.32,-2.85,;-1.66,-2.08,;1.02,-3.61,;1.02,-5.16,;-.31,-5.93,;-1.65,-5.16,;-2.98,-5.92,;-4.32,-6.68,;-2.22,-7.26,;-3.74,-4.59,;-4.3,-.54,;-5.63,-1.32,;-4.3,1,;-5.64,1.76,;-6.97,.99,;-6.96,-.55,;-8.3,1.75,;-8.3,3.29,;-9.64,4.06,;-10.97,3.28,;-10.96,1.74,;-9.62,.98,;-2.97,1.77,;-2.97,3.31,)| Show InChI InChI=1S/C28H24F5N3O3/c1-16-24(18-10-6-13-23(39-2)25(18)30)26(37)36(15-22(34)17-8-4-3-5-9-17)27(38)35(16)14-19-20(28(31,32)33)11-7-12-21(19)29/h3-13,22H,14-15,34H2,1-2H3/t22-/m0/s1 | PDB
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| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor expressed in HEK293 cells by liquid scintillation counting |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50162007
((R)-1-(2,6-difluorobenzyl)-3-(2-amino-2-phenylethy...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r,wD:26.28,(6.65,3.5,;5.31,2.74,;3.98,3.51,;3.98,5.05,;2.64,5.83,;1.31,5.06,;1.31,3.52,;2.64,2.75,;2.64,1.21,;-.02,2.76,;-.02,1.22,;1.3,.46,;-1.35,.46,;-1.35,-1.08,;-.01,-1.85,;1.31,-1.08,;2.64,-.3,;2.64,-1.85,;2.65,-3.39,;1.31,-4.16,;-.02,-3.39,;-1.36,-4.16,;-2.68,1.22,;-4.01,.45,;-2.68,2.76,;-4.01,3.53,;-5.34,2.75,;-5.34,1.21,;-6.68,3.52,;-6.68,5.06,;-8.02,5.83,;-9.36,5.04,;-9.35,3.51,;-8.01,2.75,;-1.35,3.54,;-1.35,5.08,)| Show InChI InChI=1S/C27H24F3N3O3/c1-16-24(18-10-6-13-23(36-2)25(18)30)26(34)33(15-22(31)17-8-4-3-5-9-17)27(35)32(16)14-19-20(28)11-7-12-21(19)29/h3-13,22H,14-15,31H2,1-2H3/t22-/m0/s1 | PDB
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| 0.560 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor expressed in HEK293 cells by liquid scintillation counting |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50166450
((R)-1-(2-fluoro-6-(trifluoromethyl)benzyl)-3-(2-am...)Show SMILES COc1cccc(c1F)-c1cn(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r| Show InChI InChI=1S/C27H22F5N3O3/c1-38-23-12-5-9-17(24(23)29)18-13-34(14-19-20(27(30,31)32)10-6-11-21(19)28)26(37)35(25(18)36)15-22(33)16-7-3-2-4-8-16/h2-13,22H,14-15,33H2,1H3/t22-/m0/s1 | PDB
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| 0.640 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor expressed in HEK293 cells by liquid scintillation counting |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50274930
((R)-4-{2-[5-(2-Fluoro-3-methoxyphenyl)-3-(2-fluoro...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](NCCCC([O-])=O)c2ccccc2)c1=O |r,wD:29.31,(30.28,-13.89,;28.95,-14.65,;27.62,-13.88,;27.62,-12.34,;26.28,-11.56,;24.95,-12.33,;24.95,-13.87,;26.28,-14.64,;26.27,-16.18,;23.62,-14.63,;23.62,-16.17,;24.95,-16.94,;22.29,-16.93,;22.29,-18.47,;23.62,-19.24,;24.95,-18.47,;26.27,-17.69,;26.28,-19.24,;26.28,-20.78,;24.95,-21.55,;23.62,-20.78,;22.28,-21.55,;20.94,-22.31,;23.04,-22.89,;21.52,-20.21,;20.96,-16.17,;19.63,-16.94,;20.96,-14.63,;19.63,-13.86,;18.29,-14.64,;18.3,-16.18,;16.97,-16.95,;16.97,-18.49,;15.64,-19.27,;15.64,-20.81,;14.31,-21.58,;16.98,-21.57,;16.96,-13.87,;16.95,-12.33,;15.62,-11.57,;14.28,-12.35,;14.29,-13.88,;15.63,-14.64,;22.29,-13.85,;22.29,-12.31,)| Show InChI InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/p-1/t25-/m0/s1 | PDB
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| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor expressed in HEK293 cells by liquid scintillation counting |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50274931
((R)-4-{2-[5-(2-Fluoro-3-methoxyphenyl)-3-(2-chloro...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2Cl)c(=O)n(C[C@H](NCCCC(O)=O)c2ccccc2)c1=O |r,wD:26.28,(8.1,-10.47,;6.76,-11.23,;5.43,-10.46,;5.44,-8.92,;4.1,-8.14,;2.77,-8.91,;2.77,-10.45,;4.1,-11.22,;4.09,-12.76,;1.44,-11.21,;1.44,-12.75,;2.77,-13.52,;.11,-13.51,;.11,-15.05,;1.44,-15.82,;2.76,-15.05,;4.09,-14.27,;4.1,-15.81,;4.1,-17.36,;2.77,-18.13,;1.43,-17.36,;.1,-18.13,;-1.22,-12.75,;-2.55,-13.52,;-1.22,-11.21,;-2.56,-10.44,;-3.89,-11.22,;-3.88,-12.76,;-5.22,-13.53,;-5.21,-15.07,;-6.54,-15.84,;-6.54,-17.38,;-7.87,-18.16,;-5.2,-18.15,;-5.22,-10.45,;-5.23,-8.91,;-6.57,-8.14,;-7.9,-8.93,;-7.89,-10.46,;-6.56,-11.22,;.11,-10.43,;.11,-8.89,)| Show InChI InChI=1S/C31H30ClF2N3O5/c1-19-28(21-11-6-14-26(42-2)29(21)34)30(40)37(31(41)36(19)17-22-23(32)12-7-13-24(22)33)18-25(20-9-4-3-5-10-20)35-16-8-15-27(38)39/h3-7,9-14,25,35H,8,15-18H2,1-2H3,(H,38,39)/t25-/m0/s1 | PDB
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| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor expressed in HEK293 cells by liquid scintillation counting |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50260759
((R)-4-(2-(3-(2-fluoro-6-(trifluoromethyl)benzyl)-5...)Show SMILES COc1cccc(c1F)-c1cn(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](NCCCC(O)=O)c2ccccc2)c1=O |r| Show InChI InChI=1S/C31H28F5N3O5/c1-44-26-13-5-10-20(28(26)33)21-16-38(17-22-23(31(34,35)36)11-6-12-24(22)32)30(43)39(29(21)42)18-25(19-8-3-2-4-9-19)37-15-7-14-27(40)41/h2-6,8-13,16,25,37H,7,14-15,17-18H2,1H3,(H,40,41)/t25-/m0/s1 | PDB
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| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor expressed in HEK293 cells by liquid scintillation counting |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50274929
((R)-4-{2-[5-(2-Fluoro-3-methoxyphenyl)-3-(2,6-difl...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](NCCCC(O)=O)c2ccccc2)c1=O |r,wD:26.28,(8.92,-11.98,;7.58,-12.75,;6.25,-11.97,;6.26,-10.43,;4.91,-9.66,;3.58,-10.43,;3.58,-11.96,;4.91,-12.74,;4.91,-14.28,;2.25,-12.72,;2.25,-14.26,;3.59,-15.04,;.92,-15.03,;.92,-16.57,;2.26,-17.34,;3.58,-16.57,;4.91,-15.79,;4.91,-17.33,;4.92,-18.88,;3.58,-19.65,;2.25,-18.88,;.91,-19.64,;-.4,-14.26,;-1.74,-15.04,;-.4,-12.72,;-1.74,-11.96,;-3.07,-12.73,;-3.07,-14.27,;-4.4,-15.05,;-4.39,-16.59,;-5.73,-17.36,;-5.72,-18.9,;-7.05,-19.67,;-4.38,-19.67,;-4.41,-11.97,;-4.41,-10.43,;-5.75,-9.66,;-7.08,-10.44,;-7.07,-11.98,;-5.74,-12.74,;.92,-11.95,;.92,-10.41,)| Show InChI InChI=1S/C31H30F3N3O5/c1-19-28(21-11-6-14-26(42-2)29(21)34)30(40)37(31(41)36(19)17-22-23(32)12-7-13-24(22)33)18-25(20-9-4-3-5-10-20)35-16-8-15-27(38)39/h3-7,9-14,25,35H,8,15-18H2,1-2H3,(H,38,39)/t25-/m0/s1 | PDB
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| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor expressed in HEK293 cells by liquid scintillation counting |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Macaca mulatta) | BDBM50274930
((R)-4-{2-[5-(2-Fluoro-3-methoxyphenyl)-3-(2-fluoro...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](NCCCC([O-])=O)c2ccccc2)c1=O |r,wD:29.31,(30.28,-13.89,;28.95,-14.65,;27.62,-13.88,;27.62,-12.34,;26.28,-11.56,;24.95,-12.33,;24.95,-13.87,;26.28,-14.64,;26.27,-16.18,;23.62,-14.63,;23.62,-16.17,;24.95,-16.94,;22.29,-16.93,;22.29,-18.47,;23.62,-19.24,;24.95,-18.47,;26.27,-17.69,;26.28,-19.24,;26.28,-20.78,;24.95,-21.55,;23.62,-20.78,;22.28,-21.55,;20.94,-22.31,;23.04,-22.89,;21.52,-20.21,;20.96,-16.17,;19.63,-16.94,;20.96,-14.63,;19.63,-13.86,;18.29,-14.64,;18.3,-16.18,;16.97,-16.95,;16.97,-18.49,;15.64,-19.27,;15.64,-20.81,;14.31,-21.58,;16.98,-21.57,;16.96,-13.87,;16.95,-12.33,;15.62,-11.57,;14.28,-12.35,;14.29,-13.88,;15.63,-14.64,;22.29,-13.85,;22.29,-12.31,)| Show InChI InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/p-1/t25-/m0/s1 | PDB
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| 3.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from monkey GnRH receptor expressed in CHO cells by liquid scintillation counting |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50274933
(CHEMBL503705 | R-4-{2-[5-(2-Fluoro-3-methoxy-pheny...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](N(C)CCCC(O)=O)c2ccccc2)c1=O |r,wD:29.31,(12.56,-11.76,;11.23,-12.52,;9.89,-11.75,;9.9,-10.21,;8.56,-9.43,;7.23,-10.2,;7.23,-11.74,;8.56,-12.51,;8.56,-14.05,;5.9,-12.5,;5.9,-14.04,;7.23,-14.81,;4.57,-14.81,;4.57,-16.35,;5.9,-17.11,;7.23,-16.35,;8.56,-15.56,;8.56,-17.11,;8.57,-18.66,;7.23,-19.43,;5.9,-18.66,;4.56,-19.43,;3.21,-20.18,;5.32,-20.77,;3.8,-18.09,;3.24,-14.04,;1.9,-14.81,;3.24,-12.5,;1.9,-11.73,;.57,-12.51,;.57,-14.05,;.97,-15.53,;-.76,-14.82,;-.75,-16.37,;-2.08,-17.14,;-2.08,-18.68,;-3.41,-19.46,;-.74,-19.45,;-.76,-11.74,;-.77,-10.2,;-2.11,-9.43,;-3.44,-10.22,;-3.43,-11.75,;-2.1,-12.51,;4.57,-11.72,;4.57,-10.18,)| Show InChI InChI=1S/C33H32F5N3O5/c1-20-29(22-12-7-15-27(46-3)30(22)35)31(44)41(19-26(21-10-5-4-6-11-21)39(2)17-9-16-28(42)43)32(45)40(20)18-23-24(33(36,37)38)13-8-14-25(23)34/h4-8,10-15,26H,9,16-19H2,1-3H3,(H,42,43)/t26-/m0/s1 | PDB
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| 3.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor expressed in HEK293 cells by liquid scintillation counting |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50274926
(CHEMBL510285 | Methyl (R)-4-{2-[5-(2-fluoro-3-meth...)Show SMILES COC(=O)CCCN[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OC)c1F)c1ccccc1 |r,wD:8.7,(-4.95,-18.43,;-3.61,-19.19,;-2.28,-18.42,;-.95,-19.18,;-2.29,-16.88,;-.96,-16.1,;-.96,-14.56,;.37,-13.79,;.37,-12.25,;1.7,-11.48,;3.03,-12.24,;4.36,-11.46,;4.36,-9.92,;5.69,-12.24,;5.69,-13.78,;7.02,-14.55,;4.36,-14.54,;4.36,-16.08,;5.7,-16.85,;7.02,-16.09,;8.35,-15.31,;8.35,-16.85,;8.36,-18.4,;7.02,-19.17,;5.69,-18.4,;4.35,-19.16,;3.01,-19.92,;5.11,-20.5,;3.59,-17.82,;3.03,-13.78,;1.7,-14.55,;7.02,-11.48,;7.02,-9.95,;8.35,-9.18,;9.69,-9.95,;9.69,-11.49,;11.02,-12.27,;12.35,-11.5,;8.35,-12.26,;8.35,-13.8,;-.97,-11.48,;-.97,-9.95,;-2.31,-9.18,;-3.65,-9.96,;-3.64,-11.5,;-2.3,-12.25,)| Show InChI InChI=1S/C33H32F5N3O5/c1-20-29(22-12-7-15-27(45-2)30(22)35)31(43)41(19-26(21-10-5-4-6-11-21)39-17-9-16-28(42)46-3)32(44)40(20)18-23-24(33(36,37)38)13-8-14-25(23)34/h4-8,10-15,26,39H,9,16-19H2,1-3H3/t26-/m0/s1 | PDB
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| 4.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor expressed in HEK293 cells by liquid scintillation counting |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50166436
((R)-1-(2,6-difluorobenzyl)-3-(2-amino-2-phenylethy...)Show SMILES COc1cccc(c1F)-c1cn(Cc2c(F)cccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r| Show InChI InChI=1S/C26H22F3N3O3/c1-35-23-12-5-9-17(24(23)29)18-13-31(14-19-20(27)10-6-11-21(19)28)26(34)32(25(18)33)15-22(30)16-7-3-2-4-8-16/h2-13,22H,14-15,30H2,1H3/t22-/m0/s1 | PDB
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| 5.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor expressed in HEK293 cells by liquid scintillation counting |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Macaca mulatta) | BDBM50162007
((R)-1-(2,6-difluorobenzyl)-3-(2-amino-2-phenylethy...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r,wD:26.28,(6.65,3.5,;5.31,2.74,;3.98,3.51,;3.98,5.05,;2.64,5.83,;1.31,5.06,;1.31,3.52,;2.64,2.75,;2.64,1.21,;-.02,2.76,;-.02,1.22,;1.3,.46,;-1.35,.46,;-1.35,-1.08,;-.01,-1.85,;1.31,-1.08,;2.64,-.3,;2.64,-1.85,;2.65,-3.39,;1.31,-4.16,;-.02,-3.39,;-1.36,-4.16,;-2.68,1.22,;-4.01,.45,;-2.68,2.76,;-4.01,3.53,;-5.34,2.75,;-5.34,1.21,;-6.68,3.52,;-6.68,5.06,;-8.02,5.83,;-9.36,5.04,;-9.35,3.51,;-8.01,2.75,;-1.35,3.54,;-1.35,5.08,)| Show InChI InChI=1S/C27H24F3N3O3/c1-16-24(18-10-6-13-23(36-2)25(18)30)26(34)33(15-22(31)17-8-4-3-5-9-17)27(35)32(16)14-19-20(28)11-7-12-21(19)29/h3-13,22H,14-15,31H2,1-2H3/t22-/m0/s1 | PDB
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| 5.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from monkey GnRH receptor expressed in CHO cells by liquid scintillation counting |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50274932
((R)-5-{2-[5-(2-Fluoro-3-methoxyphenyl)-3-(2-fluoro...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](NCCCCC(O)=O)c2ccccc2)c1=O |r,wD:29.31,(15.29,-11.17,;13.95,-11.93,;12.62,-11.16,;12.63,-9.62,;11.28,-8.84,;9.95,-9.61,;9.95,-11.15,;11.28,-11.92,;11.28,-13.46,;8.62,-11.91,;8.62,-13.45,;9.96,-14.22,;7.29,-14.21,;7.29,-15.75,;8.63,-16.52,;9.95,-15.75,;11.28,-14.97,;11.28,-16.51,;11.29,-18.06,;9.95,-18.83,;8.62,-18.06,;7.28,-18.83,;5.94,-19.58,;8.05,-20.17,;6.52,-17.49,;5.97,-13.45,;4.63,-14.22,;5.97,-11.91,;4.63,-11.14,;3.3,-11.92,;3.3,-13.46,;1.97,-14.23,;1.98,-15.77,;.64,-16.54,;.65,-18.08,;-.68,-18.86,;-2.02,-18.09,;-.68,-20.4,;1.96,-11.15,;1.96,-9.61,;.62,-8.84,;-.71,-9.63,;-.7,-11.16,;.63,-11.92,;7.29,-11.13,;7.29,-9.59,)| Show InChI InChI=1S/C33H32F5N3O5/c1-20-29(22-12-8-15-27(46-2)30(22)35)31(44)41(19-26(21-10-4-3-5-11-21)39-17-7-6-16-28(42)43)32(45)40(20)18-23-24(33(36,37)38)13-9-14-25(23)34/h3-5,8-15,26,39H,6-7,16-19H2,1-2H3,(H,42,43)/t26-/m0/s1 | PDB
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| 7.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor expressed in HEK293 cells by liquid scintillation counting |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50274928
((R)-3-{2-[5-(2-Fluoro-3-methoxyphenyl)-3-(2-fluoro...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](NCCC(O)=O)c2ccccc2)c1=O |r,wD:29.31,(16.08,-10.54,;14.74,-11.3,;13.41,-10.53,;13.42,-8.99,;12.08,-8.21,;10.75,-8.98,;10.75,-10.52,;12.08,-11.29,;12.07,-12.83,;9.42,-11.28,;9.42,-12.82,;10.75,-13.59,;8.09,-13.58,;8.09,-15.12,;9.42,-15.89,;10.74,-15.12,;12.07,-14.34,;12.08,-15.88,;12.08,-17.43,;10.75,-18.2,;9.41,-17.43,;8.08,-18.2,;6.74,-18.95,;8.84,-19.54,;7.32,-16.86,;6.76,-12.82,;5.43,-13.59,;6.76,-11.28,;5.42,-10.51,;4.09,-11.29,;4.1,-12.83,;2.76,-13.6,;2.77,-15.14,;1.44,-15.91,;.1,-15.15,;1.44,-17.46,;2.76,-10.52,;2.75,-8.98,;1.41,-8.21,;.08,-9,;.09,-10.53,;1.42,-11.29,;8.09,-10.5,;8.09,-8.96,)| Show InChI InChI=1S/C31H28F5N3O5/c1-18-27(20-10-6-13-25(44-2)28(20)33)29(42)39(17-24(37-15-14-26(40)41)19-8-4-3-5-9-19)30(43)38(18)16-21-22(31(34,35)36)11-7-12-23(21)32/h3-13,24,37H,14-17H2,1-2H3,(H,40,41)/t24-/m0/s1 | PDB
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| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor expressed in HEK293 cells by liquid scintillation counting |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50274927
((R)-2-{2-[5-(2-Fluoro-3-methoxyphenyl)-3-(2-fluoro...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](NCC(O)=O)c2ccccc2)c1=O |r,wD:29.31,(15.42,-11.27,;14.08,-12.03,;12.75,-11.26,;12.76,-9.72,;11.42,-8.94,;10.09,-9.71,;10.09,-11.25,;11.42,-12.02,;11.41,-13.56,;8.76,-12.01,;8.76,-13.55,;10.09,-14.32,;7.43,-14.31,;7.43,-15.85,;8.76,-16.62,;10.08,-15.85,;11.41,-15.07,;11.42,-16.61,;11.42,-18.16,;10.08,-18.93,;8.75,-18.16,;7.42,-18.93,;6.07,-19.69,;8.18,-20.27,;6.66,-17.59,;6.1,-13.55,;4.77,-14.32,;6.1,-12.01,;4.76,-11.24,;3.43,-12.02,;3.43,-13.56,;2.1,-14.33,;2.11,-15.87,;.78,-16.65,;3.45,-16.64,;2.09,-11.25,;2.09,-9.71,;.75,-8.94,;-.58,-9.73,;-.57,-11.26,;.76,-12.02,;7.43,-11.23,;7.43,-9.69,)| Show InChI InChI=1S/C30H26F5N3O5/c1-17-26(19-10-6-13-24(43-2)27(19)32)28(41)38(16-23(36-14-25(39)40)18-8-4-3-5-9-18)29(42)37(17)15-20-21(30(33,34)35)11-7-12-22(20)31/h3-13,23,36H,14-16H2,1-2H3,(H,39,40)/t23-/m0/s1 | PDB
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| 71 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor expressed in HEK293 cells by liquid scintillation counting |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Rattus norvegicus) | BDBM50261243
((R)-1-(2-fluoro-6-(trifluoromethyl)benzyl)-3-(2-am...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r,wD:29.31,(2.33,6.39,;1,5.62,;1.01,4.08,;2.35,3.31,;2.35,1.77,;1.02,.99,;-.31,1.77,;-.32,3.3,;-1.66,4.06,;-1.64,1,;-1.64,-.54,;-.31,-1.32,;-2.97,-1.31,;-2.97,-2.85,;-1.64,-3.62,;-.32,-2.85,;-1.66,-2.08,;1.02,-3.61,;1.02,-5.16,;-.31,-5.93,;-1.65,-5.16,;-2.98,-5.92,;-4.32,-6.68,;-2.22,-7.26,;-3.74,-4.59,;-4.3,-.54,;-5.63,-1.32,;-4.3,1,;-5.64,1.76,;-6.97,.99,;-6.96,-.55,;-8.3,1.75,;-8.3,3.29,;-9.64,4.06,;-10.97,3.28,;-10.96,1.74,;-9.62,.98,;-2.97,1.77,;-2.97,3.31,)| Show InChI InChI=1S/C28H24F5N3O3/c1-16-24(18-10-6-13-23(39-2)25(18)30)26(37)36(15-22(34)17-8-4-3-5-9-17)27(38)35(16)14-19-20(28(31,32)33)11-7-12-21(19)29/h3-13,22H,14-15,34H2,1-2H3/t22-/m0/s1 | KEGG
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| 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from rat GnRH receptor expressed in CHO cells by liquid scintillation counting |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Rattus norvegicus) | BDBM50274930
((R)-4-{2-[5-(2-Fluoro-3-methoxyphenyl)-3-(2-fluoro...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](NCCCC([O-])=O)c2ccccc2)c1=O |r,wD:29.31,(30.28,-13.89,;28.95,-14.65,;27.62,-13.88,;27.62,-12.34,;26.28,-11.56,;24.95,-12.33,;24.95,-13.87,;26.28,-14.64,;26.27,-16.18,;23.62,-14.63,;23.62,-16.17,;24.95,-16.94,;22.29,-16.93,;22.29,-18.47,;23.62,-19.24,;24.95,-18.47,;26.27,-17.69,;26.28,-19.24,;26.28,-20.78,;24.95,-21.55,;23.62,-20.78,;22.28,-21.55,;20.94,-22.31,;23.04,-22.89,;21.52,-20.21,;20.96,-16.17,;19.63,-16.94,;20.96,-14.63,;19.63,-13.86,;18.29,-14.64,;18.3,-16.18,;16.97,-16.95,;16.97,-18.49,;15.64,-19.27,;15.64,-20.81,;14.31,-21.58,;16.98,-21.57,;16.96,-13.87,;16.95,-12.33,;15.62,-11.57,;14.28,-12.35,;14.29,-13.88,;15.63,-14.64,;22.29,-13.85,;22.29,-12.31,)| Show InChI InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/p-1/t25-/m0/s1 | KEGG
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| 4.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from rat GnRH receptor expressed in CHO cells by liquid scintillation counting |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Rattus norvegicus) | BDBM50162007
((R)-1-(2,6-difluorobenzyl)-3-(2-amino-2-phenylethy...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r,wD:26.28,(6.65,3.5,;5.31,2.74,;3.98,3.51,;3.98,5.05,;2.64,5.83,;1.31,5.06,;1.31,3.52,;2.64,2.75,;2.64,1.21,;-.02,2.76,;-.02,1.22,;1.3,.46,;-1.35,.46,;-1.35,-1.08,;-.01,-1.85,;1.31,-1.08,;2.64,-.3,;2.64,-1.85,;2.65,-3.39,;1.31,-4.16,;-.02,-3.39,;-1.36,-4.16,;-2.68,1.22,;-4.01,.45,;-2.68,2.76,;-4.01,3.53,;-5.34,2.75,;-5.34,1.21,;-6.68,3.52,;-6.68,5.06,;-8.02,5.83,;-9.36,5.04,;-9.35,3.51,;-8.01,2.75,;-1.35,3.54,;-1.35,5.08,)| Show InChI InChI=1S/C27H24F3N3O3/c1-16-24(18-10-6-13-23(36-2)25(18)30)26(34)33(15-22(31)17-8-4-3-5-9-17)27(35)32(16)14-19-20(28)11-7-12-21(19)29/h3-13,22H,14-15,31H2,1-2H3/t22-/m0/s1 | KEGG
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| 6.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from rat GnRH receptor expressed in CHO cells by liquid scintillation counting |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Rattus norvegicus) | BDBM50274929
((R)-4-{2-[5-(2-Fluoro-3-methoxyphenyl)-3-(2,6-difl...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](NCCCC(O)=O)c2ccccc2)c1=O |r,wD:26.28,(8.92,-11.98,;7.58,-12.75,;6.25,-11.97,;6.26,-10.43,;4.91,-9.66,;3.58,-10.43,;3.58,-11.96,;4.91,-12.74,;4.91,-14.28,;2.25,-12.72,;2.25,-14.26,;3.59,-15.04,;.92,-15.03,;.92,-16.57,;2.26,-17.34,;3.58,-16.57,;4.91,-15.79,;4.91,-17.33,;4.92,-18.88,;3.58,-19.65,;2.25,-18.88,;.91,-19.64,;-.4,-14.26,;-1.74,-15.04,;-.4,-12.72,;-1.74,-11.96,;-3.07,-12.73,;-3.07,-14.27,;-4.4,-15.05,;-4.39,-16.59,;-5.73,-17.36,;-5.72,-18.9,;-7.05,-19.67,;-4.38,-19.67,;-4.41,-11.97,;-4.41,-10.43,;-5.75,-9.66,;-7.08,-10.44,;-7.07,-11.98,;-5.74,-12.74,;.92,-11.95,;.92,-10.41,)| Show InChI InChI=1S/C31H30F3N3O5/c1-19-28(21-11-6-14-26(42-2)29(21)34)30(40)37(31(41)36(19)17-22-23(32)12-7-13-24(22)33)18-25(20-9-4-3-5-10-20)35-16-8-15-27(38)39/h3-7,9-14,25,35H,8,15-18H2,1-2H3,(H,38,39)/t25-/m0/s1 | KEGG
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| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from rat GnRH receptor expressed in CHO cells by liquid scintillation counting |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50261243
((R)-1-(2-fluoro-6-(trifluoromethyl)benzyl)-3-(2-am...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r,wD:29.31,(2.33,6.39,;1,5.62,;1.01,4.08,;2.35,3.31,;2.35,1.77,;1.02,.99,;-.31,1.77,;-.32,3.3,;-1.66,4.06,;-1.64,1,;-1.64,-.54,;-.31,-1.32,;-2.97,-1.31,;-2.97,-2.85,;-1.64,-3.62,;-.32,-2.85,;-1.66,-2.08,;1.02,-3.61,;1.02,-5.16,;-.31,-5.93,;-1.65,-5.16,;-2.98,-5.92,;-4.32,-6.68,;-2.22,-7.26,;-3.74,-4.59,;-4.3,-.54,;-5.63,-1.32,;-4.3,1,;-5.64,1.76,;-6.97,.99,;-6.96,-.55,;-8.3,1.75,;-8.3,3.29,;-9.64,4.06,;-10.97,3.28,;-10.96,1.74,;-9.62,.98,;-2.97,1.77,;-2.97,3.31,)| Show InChI InChI=1S/C28H24F5N3O3/c1-16-24(18-10-6-13-23(39-2)25(18)30)26(37)36(15-22(34)17-8-4-3-5-9-17)27(38)35(16)14-19-20(28(31,32)33)11-7-12-21(19)29/h3-13,22H,14-15,34H2,1-2H3/t22-/m0/s1 | PDB
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| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human GnRH receptor expressed in RBL1 cells assessed as inhibition of GnRH-stimulated inositol phosphate production |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50274930
((R)-4-{2-[5-(2-Fluoro-3-methoxyphenyl)-3-(2-fluoro...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](NCCCC([O-])=O)c2ccccc2)c1=O |r,wD:29.31,(30.28,-13.89,;28.95,-14.65,;27.62,-13.88,;27.62,-12.34,;26.28,-11.56,;24.95,-12.33,;24.95,-13.87,;26.28,-14.64,;26.27,-16.18,;23.62,-14.63,;23.62,-16.17,;24.95,-16.94,;22.29,-16.93,;22.29,-18.47,;23.62,-19.24,;24.95,-18.47,;26.27,-17.69,;26.28,-19.24,;26.28,-20.78,;24.95,-21.55,;23.62,-20.78,;22.28,-21.55,;20.94,-22.31,;23.04,-22.89,;21.52,-20.21,;20.96,-16.17,;19.63,-16.94,;20.96,-14.63,;19.63,-13.86,;18.29,-14.64,;18.3,-16.18,;16.97,-16.95,;16.97,-18.49,;15.64,-19.27,;15.64,-20.81,;14.31,-21.58,;16.98,-21.57,;16.96,-13.87,;16.95,-12.33,;15.62,-11.57,;14.28,-12.35,;14.29,-13.88,;15.63,-14.64,;22.29,-13.85,;22.29,-12.31,)| Show InChI InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/p-1/t25-/m0/s1 | PDB
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| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human GnRH receptor expressed in RBL1 cells assessed as inhibition of GnRH-stimulated inositol phosphate production |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50162007
((R)-1-(2,6-difluorobenzyl)-3-(2-amino-2-phenylethy...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r,wD:26.28,(6.65,3.5,;5.31,2.74,;3.98,3.51,;3.98,5.05,;2.64,5.83,;1.31,5.06,;1.31,3.52,;2.64,2.75,;2.64,1.21,;-.02,2.76,;-.02,1.22,;1.3,.46,;-1.35,.46,;-1.35,-1.08,;-.01,-1.85,;1.31,-1.08,;2.64,-.3,;2.64,-1.85,;2.65,-3.39,;1.31,-4.16,;-.02,-3.39,;-1.36,-4.16,;-2.68,1.22,;-4.01,.45,;-2.68,2.76,;-4.01,3.53,;-5.34,2.75,;-5.34,1.21,;-6.68,3.52,;-6.68,5.06,;-8.02,5.83,;-9.36,5.04,;-9.35,3.51,;-8.01,2.75,;-1.35,3.54,;-1.35,5.08,)| Show InChI InChI=1S/C27H24F3N3O3/c1-16-24(18-10-6-13-23(36-2)25(18)30)26(34)33(15-22(31)17-8-4-3-5-9-17)27(35)32(16)14-19-20(28)11-7-12-21(19)29/h3-13,22H,14-15,31H2,1-2H3/t22-/m0/s1 | PDB
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| n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human GnRH receptor expressed in RBL1 cells assessed as inhibition of GnRH-stimulated inositol phosphate production |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50274931
((R)-4-{2-[5-(2-Fluoro-3-methoxyphenyl)-3-(2-chloro...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2Cl)c(=O)n(C[C@H](NCCCC(O)=O)c2ccccc2)c1=O |r,wD:26.28,(8.1,-10.47,;6.76,-11.23,;5.43,-10.46,;5.44,-8.92,;4.1,-8.14,;2.77,-8.91,;2.77,-10.45,;4.1,-11.22,;4.09,-12.76,;1.44,-11.21,;1.44,-12.75,;2.77,-13.52,;.11,-13.51,;.11,-15.05,;1.44,-15.82,;2.76,-15.05,;4.09,-14.27,;4.1,-15.81,;4.1,-17.36,;2.77,-18.13,;1.43,-17.36,;.1,-18.13,;-1.22,-12.75,;-2.55,-13.52,;-1.22,-11.21,;-2.56,-10.44,;-3.89,-11.22,;-3.88,-12.76,;-5.22,-13.53,;-5.21,-15.07,;-6.54,-15.84,;-6.54,-17.38,;-7.87,-18.16,;-5.2,-18.15,;-5.22,-10.45,;-5.23,-8.91,;-6.57,-8.14,;-7.9,-8.93,;-7.89,-10.46,;-6.56,-11.22,;.11,-10.43,;.11,-8.89,)| Show InChI InChI=1S/C31H30ClF2N3O5/c1-19-28(21-11-6-14-26(42-2)29(21)34)30(40)37(31(41)36(19)17-22-23(32)12-7-13-24(22)33)18-25(20-9-4-3-5-10-20)35-16-8-15-27(38)39/h3-7,9-14,25,35H,8,15-18H2,1-2H3,(H,38,39)/t25-/m0/s1 | PDB
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| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human GnRH receptor expressed in RBL1 cells assessed as inhibition of GnRH-stimulated inositol phosphate production |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50274929
((R)-4-{2-[5-(2-Fluoro-3-methoxyphenyl)-3-(2,6-difl...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](NCCCC(O)=O)c2ccccc2)c1=O |r,wD:26.28,(8.92,-11.98,;7.58,-12.75,;6.25,-11.97,;6.26,-10.43,;4.91,-9.66,;3.58,-10.43,;3.58,-11.96,;4.91,-12.74,;4.91,-14.28,;2.25,-12.72,;2.25,-14.26,;3.59,-15.04,;.92,-15.03,;.92,-16.57,;2.26,-17.34,;3.58,-16.57,;4.91,-15.79,;4.91,-17.33,;4.92,-18.88,;3.58,-19.65,;2.25,-18.88,;.91,-19.64,;-.4,-14.26,;-1.74,-15.04,;-.4,-12.72,;-1.74,-11.96,;-3.07,-12.73,;-3.07,-14.27,;-4.4,-15.05,;-4.39,-16.59,;-5.73,-17.36,;-5.72,-18.9,;-7.05,-19.67,;-4.38,-19.67,;-4.41,-11.97,;-4.41,-10.43,;-5.75,-9.66,;-7.08,-10.44,;-7.07,-11.98,;-5.74,-12.74,;.92,-11.95,;.92,-10.41,)| Show InChI InChI=1S/C31H30F3N3O5/c1-19-28(21-11-6-14-26(42-2)29(21)34)30(40)37(31(41)36(19)17-22-23(32)12-7-13-24(22)33)18-25(20-9-4-3-5-10-20)35-16-8-15-27(38)39/h3-7,9-14,25,35H,8,15-18H2,1-2H3,(H,38,39)/t25-/m0/s1 | PDB
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| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human GnRH receptor expressed in RBL1 cells assessed as inhibition of GnRH-stimulated inositol phosphate production |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50260759
((R)-4-(2-(3-(2-fluoro-6-(trifluoromethyl)benzyl)-5...)Show SMILES COc1cccc(c1F)-c1cn(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](NCCCC(O)=O)c2ccccc2)c1=O |r| Show InChI InChI=1S/C31H28F5N3O5/c1-44-26-13-5-10-20(28(26)33)21-16-38(17-22-23(31(34,35)36)11-6-12-24(22)32)30(43)39(29(21)42)18-25(19-8-3-2-4-9-19)37-15-7-14-27(40)41/h2-6,8-13,16,25,37H,7,14-15,17-18H2,1H3,(H,40,41)/t25-/m0/s1 | PDB
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| n/a | n/a | 47 | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human GnRH receptor expressed in RBL1 cells assessed as inhibition of GnRH-stimulated inositol phosphate production |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50166450
((R)-1-(2-fluoro-6-(trifluoromethyl)benzyl)-3-(2-am...)Show SMILES COc1cccc(c1F)-c1cn(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r| Show InChI InChI=1S/C27H22F5N3O3/c1-38-23-12-5-9-17(24(23)29)18-13-34(14-19-20(27(30,31)32)10-6-11-21(19)28)26(37)35(25(18)36)15-22(33)16-7-3-2-4-8-16/h2-13,22H,14-15,33H2,1H3/t22-/m0/s1 | PDB
MMDB
Reactome pathway
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| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50261243
((R)-1-(2-fluoro-6-(trifluoromethyl)benzyl)-3-(2-am...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r,wD:29.31,(2.33,6.39,;1,5.62,;1.01,4.08,;2.35,3.31,;2.35,1.77,;1.02,.99,;-.31,1.77,;-.32,3.3,;-1.66,4.06,;-1.64,1,;-1.64,-.54,;-.31,-1.32,;-2.97,-1.31,;-2.97,-2.85,;-1.64,-3.62,;-.32,-2.85,;-1.66,-2.08,;1.02,-3.61,;1.02,-5.16,;-.31,-5.93,;-1.65,-5.16,;-2.98,-5.92,;-4.32,-6.68,;-2.22,-7.26,;-3.74,-4.59,;-4.3,-.54,;-5.63,-1.32,;-4.3,1,;-5.64,1.76,;-6.97,.99,;-6.96,-.55,;-8.3,1.75,;-8.3,3.29,;-9.64,4.06,;-10.97,3.28,;-10.96,1.74,;-9.62,.98,;-2.97,1.77,;-2.97,3.31,)| Show InChI InChI=1S/C28H24F5N3O3/c1-16-24(18-10-6-13-23(39-2)25(18)30)26(37)36(15-22(34)17-8-4-3-5-9-17)27(38)35(16)14-19-20(28(31,32)33)11-7-12-21(19)29/h3-13,22H,14-15,34H2,1-2H3/t22-/m0/s1 | PDB
MMDB
Reactome pathway
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| n/a | n/a | 230 | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50274926
(CHEMBL510285 | Methyl (R)-4-{2-[5-(2-fluoro-3-meth...)Show SMILES COC(=O)CCCN[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OC)c1F)c1ccccc1 |r,wD:8.7,(-4.95,-18.43,;-3.61,-19.19,;-2.28,-18.42,;-.95,-19.18,;-2.29,-16.88,;-.96,-16.1,;-.96,-14.56,;.37,-13.79,;.37,-12.25,;1.7,-11.48,;3.03,-12.24,;4.36,-11.46,;4.36,-9.92,;5.69,-12.24,;5.69,-13.78,;7.02,-14.55,;4.36,-14.54,;4.36,-16.08,;5.7,-16.85,;7.02,-16.09,;8.35,-15.31,;8.35,-16.85,;8.36,-18.4,;7.02,-19.17,;5.69,-18.4,;4.35,-19.16,;3.01,-19.92,;5.11,-20.5,;3.59,-17.82,;3.03,-13.78,;1.7,-14.55,;7.02,-11.48,;7.02,-9.95,;8.35,-9.18,;9.69,-9.95,;9.69,-11.49,;11.02,-12.27,;12.35,-11.5,;8.35,-12.26,;8.35,-13.8,;-.97,-11.48,;-.97,-9.95,;-2.31,-9.18,;-3.65,-9.96,;-3.64,-11.5,;-2.3,-12.25,)| Show InChI InChI=1S/C33H32F5N3O5/c1-20-29(22-12-7-15-27(45-2)30(22)35)31(43)41(19-26(21-10-5-4-6-11-21)39-17-9-16-28(42)46-3)32(44)40(20)18-23-24(33(36,37)38)13-8-14-25(23)34/h4-8,10-15,26,39H,9,16-19H2,1-3H3/t26-/m0/s1 | PDB
MMDB
Reactome pathway
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| n/a | n/a | 440 | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50162007
((R)-1-(2,6-difluorobenzyl)-3-(2-amino-2-phenylethy...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r,wD:26.28,(6.65,3.5,;5.31,2.74,;3.98,3.51,;3.98,5.05,;2.64,5.83,;1.31,5.06,;1.31,3.52,;2.64,2.75,;2.64,1.21,;-.02,2.76,;-.02,1.22,;1.3,.46,;-1.35,.46,;-1.35,-1.08,;-.01,-1.85,;1.31,-1.08,;2.64,-.3,;2.64,-1.85,;2.65,-3.39,;1.31,-4.16,;-.02,-3.39,;-1.36,-4.16,;-2.68,1.22,;-4.01,.45,;-2.68,2.76,;-4.01,3.53,;-5.34,2.75,;-5.34,1.21,;-6.68,3.52,;-6.68,5.06,;-8.02,5.83,;-9.36,5.04,;-9.35,3.51,;-8.01,2.75,;-1.35,3.54,;-1.35,5.08,)| Show InChI InChI=1S/C27H24F3N3O3/c1-16-24(18-10-6-13-23(36-2)25(18)30)26(34)33(15-22(31)17-8-4-3-5-9-17)27(35)32(16)14-19-20(28)11-7-12-21(19)29/h3-13,22H,14-15,31H2,1-2H3/t22-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 700 | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50274931
((R)-4-{2-[5-(2-Fluoro-3-methoxyphenyl)-3-(2-chloro...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2Cl)c(=O)n(C[C@H](NCCCC(O)=O)c2ccccc2)c1=O |r,wD:26.28,(8.1,-10.47,;6.76,-11.23,;5.43,-10.46,;5.44,-8.92,;4.1,-8.14,;2.77,-8.91,;2.77,-10.45,;4.1,-11.22,;4.09,-12.76,;1.44,-11.21,;1.44,-12.75,;2.77,-13.52,;.11,-13.51,;.11,-15.05,;1.44,-15.82,;2.76,-15.05,;4.09,-14.27,;4.1,-15.81,;4.1,-17.36,;2.77,-18.13,;1.43,-17.36,;.1,-18.13,;-1.22,-12.75,;-2.55,-13.52,;-1.22,-11.21,;-2.56,-10.44,;-3.89,-11.22,;-3.88,-12.76,;-5.22,-13.53,;-5.21,-15.07,;-6.54,-15.84,;-6.54,-17.38,;-7.87,-18.16,;-5.2,-18.15,;-5.22,-10.45,;-5.23,-8.91,;-6.57,-8.14,;-7.9,-8.93,;-7.89,-10.46,;-6.56,-11.22,;.11,-10.43,;.11,-8.89,)| Show InChI InChI=1S/C31H30ClF2N3O5/c1-19-28(21-11-6-14-26(42-2)29(21)34)30(40)37(31(41)36(19)17-22-23(32)12-7-13-24(22)33)18-25(20-9-4-3-5-10-20)35-16-8-15-27(38)39/h3-7,9-14,25,35H,8,15-18H2,1-2H3,(H,38,39)/t25-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50274932
((R)-5-{2-[5-(2-Fluoro-3-methoxyphenyl)-3-(2-fluoro...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](NCCCCC(O)=O)c2ccccc2)c1=O |r,wD:29.31,(15.29,-11.17,;13.95,-11.93,;12.62,-11.16,;12.63,-9.62,;11.28,-8.84,;9.95,-9.61,;9.95,-11.15,;11.28,-11.92,;11.28,-13.46,;8.62,-11.91,;8.62,-13.45,;9.96,-14.22,;7.29,-14.21,;7.29,-15.75,;8.63,-16.52,;9.95,-15.75,;11.28,-14.97,;11.28,-16.51,;11.29,-18.06,;9.95,-18.83,;8.62,-18.06,;7.28,-18.83,;5.94,-19.58,;8.05,-20.17,;6.52,-17.49,;5.97,-13.45,;4.63,-14.22,;5.97,-11.91,;4.63,-11.14,;3.3,-11.92,;3.3,-13.46,;1.97,-14.23,;1.98,-15.77,;.64,-16.54,;.65,-18.08,;-.68,-18.86,;-2.02,-18.09,;-.68,-20.4,;1.96,-11.15,;1.96,-9.61,;.62,-8.84,;-.71,-9.63,;-.7,-11.16,;.63,-11.92,;7.29,-11.13,;7.29,-9.59,)| Show InChI InChI=1S/C33H32F5N3O5/c1-20-29(22-12-8-15-27(46-2)30(22)35)31(44)41(19-26(21-10-4-3-5-11-21)39-17-7-6-16-28(42)43)32(45)40(20)18-23-24(33(36,37)38)13-9-14-25(23)34/h3-5,8-15,26,39H,6-7,16-19H2,1-2H3,(H,42,43)/t26-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50260759
((R)-4-(2-(3-(2-fluoro-6-(trifluoromethyl)benzyl)-5...)Show SMILES COc1cccc(c1F)-c1cn(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](NCCCC(O)=O)c2ccccc2)c1=O |r| Show InChI InChI=1S/C31H28F5N3O5/c1-44-26-13-5-10-20(28(26)33)21-16-38(17-22-23(31(34,35)36)11-6-12-24(22)32)30(43)39(29(21)42)18-25(19-8-3-2-4-9-19)37-15-7-14-27(40)41/h2-6,8-13,16,25,37H,7,14-15,17-18H2,1H3,(H,40,41)/t25-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50274927
((R)-2-{2-[5-(2-Fluoro-3-methoxyphenyl)-3-(2-fluoro...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](NCC(O)=O)c2ccccc2)c1=O |r,wD:29.31,(15.42,-11.27,;14.08,-12.03,;12.75,-11.26,;12.76,-9.72,;11.42,-8.94,;10.09,-9.71,;10.09,-11.25,;11.42,-12.02,;11.41,-13.56,;8.76,-12.01,;8.76,-13.55,;10.09,-14.32,;7.43,-14.31,;7.43,-15.85,;8.76,-16.62,;10.08,-15.85,;11.41,-15.07,;11.42,-16.61,;11.42,-18.16,;10.08,-18.93,;8.75,-18.16,;7.42,-18.93,;6.07,-19.69,;8.18,-20.27,;6.66,-17.59,;6.1,-13.55,;4.77,-14.32,;6.1,-12.01,;4.76,-11.24,;3.43,-12.02,;3.43,-13.56,;2.1,-14.33,;2.11,-15.87,;.78,-16.65,;3.45,-16.64,;2.09,-11.25,;2.09,-9.71,;.75,-8.94,;-.58,-9.73,;-.57,-11.26,;.76,-12.02,;7.43,-11.23,;7.43,-9.69,)| Show InChI InChI=1S/C30H26F5N3O5/c1-17-26(19-10-6-13-24(43-2)27(19)32)28(41)38(16-23(36-14-25(39)40)18-8-4-3-5-9-18)29(42)37(17)15-20-21(30(33,34)35)11-7-12-22(20)31/h3-13,23,36H,14-16H2,1-2H3,(H,39,40)/t23-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50274930
((R)-4-{2-[5-(2-Fluoro-3-methoxyphenyl)-3-(2-fluoro...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](NCCCC([O-])=O)c2ccccc2)c1=O |r,wD:29.31,(30.28,-13.89,;28.95,-14.65,;27.62,-13.88,;27.62,-12.34,;26.28,-11.56,;24.95,-12.33,;24.95,-13.87,;26.28,-14.64,;26.27,-16.18,;23.62,-14.63,;23.62,-16.17,;24.95,-16.94,;22.29,-16.93,;22.29,-18.47,;23.62,-19.24,;24.95,-18.47,;26.27,-17.69,;26.28,-19.24,;26.28,-20.78,;24.95,-21.55,;23.62,-20.78,;22.28,-21.55,;20.94,-22.31,;23.04,-22.89,;21.52,-20.21,;20.96,-16.17,;19.63,-16.94,;20.96,-14.63,;19.63,-13.86,;18.29,-14.64,;18.3,-16.18,;16.97,-16.95,;16.97,-18.49,;15.64,-19.27,;15.64,-20.81,;14.31,-21.58,;16.98,-21.57,;16.96,-13.87,;16.95,-12.33,;15.62,-11.57,;14.28,-12.35,;14.29,-13.88,;15.63,-14.64,;22.29,-13.85,;22.29,-12.31,)| Show InChI InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/p-1/t25-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50274928
((R)-3-{2-[5-(2-Fluoro-3-methoxyphenyl)-3-(2-fluoro...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](NCCC(O)=O)c2ccccc2)c1=O |r,wD:29.31,(16.08,-10.54,;14.74,-11.3,;13.41,-10.53,;13.42,-8.99,;12.08,-8.21,;10.75,-8.98,;10.75,-10.52,;12.08,-11.29,;12.07,-12.83,;9.42,-11.28,;9.42,-12.82,;10.75,-13.59,;8.09,-13.58,;8.09,-15.12,;9.42,-15.89,;10.74,-15.12,;12.07,-14.34,;12.08,-15.88,;12.08,-17.43,;10.75,-18.2,;9.41,-17.43,;8.08,-18.2,;6.74,-18.95,;8.84,-19.54,;7.32,-16.86,;6.76,-12.82,;5.43,-13.59,;6.76,-11.28,;5.42,-10.51,;4.09,-11.29,;4.1,-12.83,;2.76,-13.6,;2.77,-15.14,;1.44,-15.91,;.1,-15.15,;1.44,-17.46,;2.76,-10.52,;2.75,-8.98,;1.41,-8.21,;.08,-9,;.09,-10.53,;1.42,-11.29,;8.09,-10.5,;8.09,-8.96,)| Show InChI InChI=1S/C31H28F5N3O5/c1-18-27(20-10-6-13-25(44-2)28(20)33)29(42)39(17-24(37-15-14-26(40)41)19-8-4-3-5-9-19)30(43)38(18)16-21-22(31(34,35)36)11-7-12-23(21)32/h3-13,24,37H,14-17H2,1-2H3,(H,40,41)/t24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50274933
(CHEMBL503705 | R-4-{2-[5-(2-Fluoro-3-methoxy-pheny...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](N(C)CCCC(O)=O)c2ccccc2)c1=O |r,wD:29.31,(12.56,-11.76,;11.23,-12.52,;9.89,-11.75,;9.9,-10.21,;8.56,-9.43,;7.23,-10.2,;7.23,-11.74,;8.56,-12.51,;8.56,-14.05,;5.9,-12.5,;5.9,-14.04,;7.23,-14.81,;4.57,-14.81,;4.57,-16.35,;5.9,-17.11,;7.23,-16.35,;8.56,-15.56,;8.56,-17.11,;8.57,-18.66,;7.23,-19.43,;5.9,-18.66,;4.56,-19.43,;3.21,-20.18,;5.32,-20.77,;3.8,-18.09,;3.24,-14.04,;1.9,-14.81,;3.24,-12.5,;1.9,-11.73,;.57,-12.51,;.57,-14.05,;.97,-15.53,;-.76,-14.82,;-.75,-16.37,;-2.08,-17.14,;-2.08,-18.68,;-3.41,-19.46,;-.74,-19.45,;-.76,-11.74,;-.77,-10.2,;-2.11,-9.43,;-3.44,-10.22,;-3.43,-11.75,;-2.1,-12.51,;4.57,-11.72,;4.57,-10.18,)| Show InChI InChI=1S/C33H32F5N3O5/c1-20-29(22-12-7-15-27(46-3)30(22)35)31(44)41(19-26(21-10-5-4-6-11-21)39(2)17-9-16-28(42)43)32(45)40(20)18-23-24(33(36,37)38)13-8-14-25(23)34/h4-8,10-15,26H,9,16-19H2,1-3H3,(H,42,43)/t26-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50274929
((R)-4-{2-[5-(2-Fluoro-3-methoxyphenyl)-3-(2,6-difl...)Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](NCCCC(O)=O)c2ccccc2)c1=O |r,wD:26.28,(8.92,-11.98,;7.58,-12.75,;6.25,-11.97,;6.26,-10.43,;4.91,-9.66,;3.58,-10.43,;3.58,-11.96,;4.91,-12.74,;4.91,-14.28,;2.25,-12.72,;2.25,-14.26,;3.59,-15.04,;.92,-15.03,;.92,-16.57,;2.26,-17.34,;3.58,-16.57,;4.91,-15.79,;4.91,-17.33,;4.92,-18.88,;3.58,-19.65,;2.25,-18.88,;.91,-19.64,;-.4,-14.26,;-1.74,-15.04,;-.4,-12.72,;-1.74,-11.96,;-3.07,-12.73,;-3.07,-14.27,;-4.4,-15.05,;-4.39,-16.59,;-5.73,-17.36,;-5.72,-18.9,;-7.05,-19.67,;-4.38,-19.67,;-4.41,-11.97,;-4.41,-10.43,;-5.75,-9.66,;-7.08,-10.44,;-7.07,-11.98,;-5.74,-12.74,;.92,-11.95,;.92,-10.41,)| Show InChI InChI=1S/C31H30F3N3O5/c1-19-28(21-11-6-14-26(42-2)29(21)34)30(40)37(31(41)36(19)17-22-23(32)12-7-13-24(22)33)18-25(20-9-4-3-5-10-20)35-16-8-15-27(38)39/h3-7,9-14,25,35H,8,15-18H2,1-2H3,(H,38,39)/t25-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.35E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
J Med Chem 51: 7478-85 (2009)
Article DOI: 10.1021/jm8006454
BindingDB Entry DOI: 10.7270/Q2S46RT8 |
More data for this
Ligand-Target Pair | |
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