Compile Data Set for Download or QSAR

Found 49 hits Enz. Inhib. hit(s) with all data for entry = 50026774   

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))	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 KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.600	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]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272662 ((R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES Cc1c(-c2cccc(OCCCCC(O)=O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r,wD:22.23,(32.43,-44.71,;31.09,-43.94,;31.09,-42.4,;32.42,-41.63,;33.75,-42.41,;35.09,-41.65,;35.1,-40.11,;33.75,-39.33,;33.75,-37.79,;35.09,-37.02,;35.09,-35.48,;36.42,-34.71,;36.42,-33.17,;37.75,-32.4,;39.09,-33.17,;37.75,-30.86,;32.42,-40.1,;31.09,-39.33,;29.76,-41.62,;29.76,-40.08,;28.44,-42.4,;27.1,-41.63,;25.77,-42.4,;25.77,-43.94,;24.43,-41.64,;24.44,-40.1,;23.1,-39.33,;21.77,-40.11,;21.78,-41.66,;23.11,-42.42,;28.44,-43.94,;27.1,-44.71,;29.76,-44.7,;29.76,-46.24,;28.98,-47.57,;29.81,-48.85,;31.35,-48.77,;29.12,-50.22,;27.57,-50.3,;26.74,-49.01,;27.44,-47.64,;26.61,-46.34,;25.79,-45.04,;25.31,-47.17,;27.91,-45.51,)| Show InChI InChI=1S/C32H30F5N3O5/c1-19-28(21-11-7-14-26(29(21)34)45-16-6-5-15-27(41)42)30(43)40(18-25(38)20-9-3-2-4-10-20)31(44)39(19)17-22-23(32(35,36)37)12-8-13-24(22)33/h2-4,7-14,25H,5-6,15-18,38H2,1H3,(H,41,42)/t25-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	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,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272658 ((R)-6-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES Cc1c(-c2cccc(OCCCCCC(O)=O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r| Show InChI InChI=1S/C33H33F4N3O5/c1-21-30(23-12-8-13-24(18-23)45-17-7-3-6-16-29(41)42)31(43)40(20-28(38)22-10-4-2-5-11-22)32(44)39(21)19-25-26(33(35,36)37)14-9-15-27(25)34/h2,4-5,8-15,18,28H,3,6-7,16-17,19-20,38H2,1H3,(H,41,42)/t28-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272661 ((R)-6-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES Cc1c(-c2cccc(OCCCCCC(O)=O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r,wD:23.24,(33.36,-44.3,;32.03,-43.53,;32.03,-41.99,;33.36,-41.23,;34.69,-42.01,;36.02,-41.24,;36.03,-39.7,;34.69,-38.93,;34.69,-37.39,;36.02,-36.62,;36.02,-35.08,;37.35,-34.31,;37.35,-32.77,;38.68,-31.99,;38.68,-30.45,;40.02,-29.68,;37.35,-29.68,;33.36,-39.7,;32.02,-38.93,;30.7,-41.21,;30.7,-39.67,;29.37,-41.99,;28.03,-41.23,;26.7,-42,;26.71,-43.54,;25.37,-41.23,;25.37,-39.7,;24.03,-38.93,;22.7,-39.7,;22.71,-41.25,;24.05,-42.01,;29.37,-43.53,;28.04,-44.3,;30.7,-44.29,;30.7,-45.83,;29.91,-47.16,;30.75,-48.45,;32.28,-48.37,;30.05,-49.82,;28.5,-49.9,;27.67,-48.6,;28.37,-47.23,;27.54,-45.94,;26.72,-44.63,;26.24,-46.76,;28.84,-45.11,)| Show InChI InChI=1S/C33H32F5N3O5/c1-20-29(22-12-8-15-27(30(22)35)46-17-7-3-6-16-28(42)43)31(44)41(19-26(39)21-10-4-2-5-11-21)32(45)40(20)18-23-24(33(36,37)38)13-9-14-25(23)34/h2,4-5,8-15,26H,3,6-7,16-19,39H2,1H3,(H,42,43)/t26-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					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 KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272666 ((R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-6...) Show SMILES CN[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCCCC(O)=O)c1F)c1ccccc1 |r,wD:2.1,(29.55,-7.07,;30.88,-6.3,;30.88,-4.76,;32.21,-3.99,;33.55,-4.75,;34.87,-3.97,;34.87,-2.43,;36.2,-4.75,;36.2,-6.29,;37.54,-7.06,;34.87,-7.05,;34.87,-8.59,;34.09,-9.92,;34.92,-11.21,;36.46,-11.13,;34.23,-12.58,;32.68,-12.66,;31.85,-11.36,;32.55,-9.99,;31.72,-8.7,;30.9,-7.39,;30.42,-9.52,;33.02,-7.87,;33.55,-6.29,;32.21,-7.06,;37.53,-3.99,;38.86,-4.77,;40.2,-4,;40.21,-2.46,;38.86,-1.69,;38.86,-.15,;40.2,.62,;40.2,2.16,;41.53,2.93,;41.53,4.47,;42.86,5.25,;44.2,4.48,;42.86,6.79,;37.53,-2.46,;36.2,-1.69,;29.54,-3.99,;29.55,-2.46,;28.21,-1.69,;26.88,-2.46,;26.89,-4.01,;28.22,-4.77,)| Show InChI InChI=1S/C33H32F5N3O5/c1-20-29(22-12-8-15-27(30(22)35)46-17-7-6-16-28(42)43)31(44)41(19-26(39-2)21-10-4-3-5-11-21)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 KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	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]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272662 ((R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES Cc1c(-c2cccc(OCCCCC(O)=O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r,wD:22.23,(32.43,-44.71,;31.09,-43.94,;31.09,-42.4,;32.42,-41.63,;33.75,-42.41,;35.09,-41.65,;35.1,-40.11,;33.75,-39.33,;33.75,-37.79,;35.09,-37.02,;35.09,-35.48,;36.42,-34.71,;36.42,-33.17,;37.75,-32.4,;39.09,-33.17,;37.75,-30.86,;32.42,-40.1,;31.09,-39.33,;29.76,-41.62,;29.76,-40.08,;28.44,-42.4,;27.1,-41.63,;25.77,-42.4,;25.77,-43.94,;24.43,-41.64,;24.44,-40.1,;23.1,-39.33,;21.77,-40.11,;21.78,-41.66,;23.11,-42.42,;28.44,-43.94,;27.1,-44.71,;29.76,-44.7,;29.76,-46.24,;28.98,-47.57,;29.81,-48.85,;31.35,-48.77,;29.12,-50.22,;27.57,-50.3,;26.74,-49.01,;27.44,-47.64,;26.61,-46.34,;25.79,-45.04,;25.31,-47.17,;27.91,-45.51,)| Show InChI InChI=1S/C32H30F5N3O5/c1-19-28(21-11-7-14-26(29(21)34)45-16-6-5-15-27(41)42)30(43)40(18-25(38)20-9-3-2-4-10-20)31(44)39(19)17-22-23(32(35,36)37)12-8-13-24(22)33/h2-4,7-14,25H,5-6,15-18,38H2,1H3,(H,41,42)/t25-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272661 ((R)-6-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES Cc1c(-c2cccc(OCCCCCC(O)=O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r,wD:23.24,(33.36,-44.3,;32.03,-43.53,;32.03,-41.99,;33.36,-41.23,;34.69,-42.01,;36.02,-41.24,;36.03,-39.7,;34.69,-38.93,;34.69,-37.39,;36.02,-36.62,;36.02,-35.08,;37.35,-34.31,;37.35,-32.77,;38.68,-31.99,;38.68,-30.45,;40.02,-29.68,;37.35,-29.68,;33.36,-39.7,;32.02,-38.93,;30.7,-41.21,;30.7,-39.67,;29.37,-41.99,;28.03,-41.23,;26.7,-42,;26.71,-43.54,;25.37,-41.23,;25.37,-39.7,;24.03,-38.93,;22.7,-39.7,;22.71,-41.25,;24.05,-42.01,;29.37,-43.53,;28.04,-44.3,;30.7,-44.29,;30.7,-45.83,;29.91,-47.16,;30.75,-48.45,;32.28,-48.37,;30.05,-49.82,;28.5,-49.9,;27.67,-48.6,;28.37,-47.23,;27.54,-45.94,;26.72,-44.63,;26.24,-46.76,;28.84,-45.11,)| Show InChI InChI=1S/C33H32F5N3O5/c1-20-29(22-12-8-15-27(30(22)35)46-17-7-3-6-16-28(42)43)31(44)41(19-26(39)21-10-4-2-5-11-21)32(45)40(20)18-23-24(33(36,37)38)13-9-14-25(23)34/h2,4-5,8-15,26H,3,6-7,16-19,39H2,1H3,(H,42,43)/t26-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30	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]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272658 ((R)-6-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES Cc1c(-c2cccc(OCCCCCC(O)=O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r| Show InChI InChI=1S/C33H33F4N3O5/c1-21-30(23-12-8-13-24(18-23)45-17-7-3-6-16-29(41)42)31(43)40(20-28(38)22-10-4-2-5-11-22)32(44)39(21)19-25-26(33(35,36)37)14-9-15-27(25)34/h2,4-5,8-15,18,28H,3,6-7,16-17,19-20,38H2,1H3,(H,41,42)/t28-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272659 ((R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES Cc1c(-c2cccc(OCCCCC(O)=O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r| Show InChI InChI=1S/C32H31F4N3O5/c1-20-29(22-11-7-12-23(17-22)44-16-6-5-15-28(40)41)30(42)39(19-27(37)21-9-3-2-4-10-21)31(43)38(20)18-24-25(32(34,35)36)13-8-14-26(24)33/h2-4,7-14,17,27H,5-6,15-16,18-19,37H2,1H3,(H,40,41)/t27-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.10	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]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272663 ((R)-4-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES Cc1c(-c2cccc(OCCCC(O)=O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r,wD:21.22,(33.83,-41.56,;32.49,-40.79,;32.49,-39.25,;33.82,-38.48,;35.15,-39.26,;36.49,-38.5,;36.5,-36.96,;35.15,-36.18,;35.15,-34.64,;36.49,-33.87,;36.49,-32.33,;37.82,-31.56,;37.82,-30.02,;39.15,-29.25,;36.49,-29.25,;33.82,-36.95,;32.49,-36.18,;31.16,-38.47,;31.16,-36.93,;29.84,-39.25,;28.5,-38.48,;27.17,-39.25,;27.17,-40.79,;25.83,-38.49,;25.84,-36.95,;24.5,-36.18,;23.17,-36.96,;23.18,-38.51,;24.51,-39.27,;29.84,-40.79,;28.5,-41.56,;31.16,-41.55,;31.16,-43.09,;30.38,-44.42,;31.21,-45.7,;32.75,-45.62,;30.52,-47.07,;28.97,-47.15,;28.14,-45.86,;28.84,-44.49,;28.01,-43.19,;27.19,-41.89,;26.71,-44.02,;29.31,-42.36,)| Show InChI InChI=1S/C31H28F5N3O5/c1-18-27(20-10-5-13-25(28(20)33)44-15-7-14-26(40)41)29(42)39(17-24(37)19-8-3-2-4-9-19)30(43)38(18)16-21-22(31(34,35)36)11-6-12-23(21)32/h2-6,8-13,24H,7,14-17,37H2,1H3,(H,40,41)/t24-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.70	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,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272660 ((R)-4-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES Cc1c(-c2cccc(OCCCC(O)=O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r| Show InChI InChI=1S/C31H29F4N3O5/c1-19-28(21-10-5-11-22(16-21)43-15-7-14-27(39)40)29(41)38(18-26(36)20-8-3-2-4-9-20)30(42)37(19)17-23-24(31(33,34)35)12-6-13-25(23)32/h2-6,8-13,16,26H,7,14-15,17-18,36H2,1H3,(H,39,40)/t26-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.5	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,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272672 ((R)-2-(2-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl...) Show SMILES CN[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCOCC(O)=O)c1F)c1ccccc1 |r,wD:2.1,(11.14,-32.73,;12.47,-31.95,;12.47,-30.41,;13.8,-29.64,;15.14,-30.4,;16.46,-29.63,;16.46,-28.09,;17.79,-30.4,;17.79,-31.94,;19.13,-32.72,;16.46,-32.71,;16.46,-34.25,;15.68,-35.58,;16.51,-36.86,;18.05,-36.78,;15.82,-38.23,;14.27,-38.31,;13.44,-37.01,;14.14,-35.64,;13.31,-34.35,;12.49,-33.04,;12.01,-35.17,;14.61,-33.52,;15.14,-31.94,;13.8,-32.72,;19.12,-29.64,;20.45,-30.42,;21.79,-29.65,;21.8,-28.11,;20.45,-27.34,;20.45,-25.8,;21.79,-25.03,;21.79,-23.49,;23.12,-22.72,;23.12,-21.18,;24.45,-20.41,;25.79,-21.17,;24.45,-18.86,;19.12,-28.11,;17.79,-27.34,;11.13,-29.65,;11.14,-28.11,;9.8,-27.34,;8.47,-28.11,;8.48,-29.66,;9.81,-30.42,)| Show InChI InChI=1S/C32H30F5N3O6/c1-19-28(21-10-6-13-26(29(21)34)46-15-14-45-18-27(41)42)30(43)40(17-25(38-2)20-8-4-3-5-9-20)31(44)39(19)16-22-23(32(35,36)37)11-7-12-24(22)33/h3-13,25,38H,14-18H2,1-2H3,(H,41,42)/t25-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.30	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,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272664 ((R)-3-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES Cc1c(-c2cccc(OCCC(O)=O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r,wD:20.21,(1.09,-6.13,;-.24,-5.36,;-.24,-3.82,;1.09,-3.06,;2.42,-3.83,;3.75,-3.07,;3.76,-1.53,;2.42,-.75,;2.42,.79,;3.75,1.56,;3.75,3.1,;5.08,3.87,;6.42,3.1,;5.09,5.41,;1.09,-1.52,;-.25,-.75,;-1.57,-3.04,;-1.57,-1.5,;-2.9,-3.82,;-4.24,-3.05,;-5.57,-3.83,;-5.56,-5.37,;-6.9,-3.06,;-6.9,-1.52,;-8.24,-.76,;-9.57,-1.53,;-9.56,-3.08,;-8.22,-3.84,;-2.9,-5.36,;-4.23,-6.13,;-1.57,-6.12,;-1.57,-7.66,;-2.36,-8.99,;-1.52,-10.27,;.01,-10.19,;-2.22,-11.64,;-3.77,-11.72,;-4.6,-10.43,;-3.9,-9.06,;-4.73,-7.76,;-5.55,-6.46,;-6.03,-8.59,;-3.43,-6.94,)| Show InChI InChI=1S/C30H26F5N3O5/c1-17-26(19-9-5-12-24(27(19)32)43-14-13-25(39)40)28(41)38(16-23(36)18-7-3-2-4-8-18)29(42)37(17)15-20-21(30(33,34)35)10-6-11-22(20)31/h2-12,23H,13-16,36H2,1H3,(H,39,40)/t23-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10.1	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,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272667 ((R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES CN(C)[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCCCC(O)=O)c1F)c1ccccc1 |r,wD:3.2,(-6.99,-28.14,;-5.66,-27.37,;-5.67,-28.91,;-5.66,-25.83,;-4.33,-25.06,;-2.99,-25.82,;-1.67,-25.04,;-1.67,-23.5,;-.34,-25.82,;-.34,-27.36,;1,-28.13,;-1.67,-28.12,;-1.67,-29.66,;-.96,-31.03,;.57,-31.01,;1.32,-29.67,;1.35,-32.33,;.6,-33.68,;-.95,-33.7,;-1.73,-32.37,;-3.27,-32.38,;-4.81,-32.38,;-3.26,-33.92,;-3.27,-30.84,;-2.99,-27.36,;-4.33,-28.13,;.99,-25.06,;2.32,-25.84,;3.66,-25.07,;3.67,-23.53,;2.32,-22.76,;2.32,-21.22,;3.66,-20.45,;3.66,-18.91,;4.99,-18.14,;4.99,-16.6,;6.32,-15.82,;7.66,-16.59,;6.32,-14.28,;.99,-23.53,;-.34,-22.76,;-7,-25.06,;-6.99,-23.53,;-8.33,-22.76,;-9.66,-23.53,;-9.65,-25.08,;-8.32,-25.84,)| Show InChI InChI=1S/C34H34F5N3O5/c1-21-30(23-13-9-16-28(31(23)36)47-18-8-7-17-29(43)44)32(45)42(20-27(40(2)3)22-11-5-4-6-12-22)33(46)41(21)19-24-25(34(37,38)39)14-10-15-26(24)35/h4-6,9-16,27H,7-8,17-20H2,1-3H3,(H,43,44)/t27-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15	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]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272668 ((R)-2-(2-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl...) Show SMILES CN[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCNCC(O)=O)c1F)c1ccccc1 |r,wD:2.1,(12.22,-28.79,;13.55,-28.02,;13.55,-26.48,;14.88,-25.7,;16.22,-26.47,;17.55,-25.69,;17.55,-24.15,;18.87,-26.47,;18.87,-28.01,;20.21,-28.78,;17.55,-28.77,;17.55,-30.31,;16.76,-31.64,;17.59,-32.92,;19.13,-32.84,;16.9,-34.29,;15.35,-34.37,;14.52,-33.08,;15.22,-31.71,;14.39,-30.41,;13.57,-29.11,;13.09,-31.24,;15.69,-29.59,;16.22,-28.01,;14.88,-28.78,;20.2,-25.71,;21.54,-26.48,;22.87,-25.72,;22.88,-24.18,;21.54,-23.4,;21.53,-21.86,;22.87,-21.09,;22.87,-19.55,;24.2,-18.78,;24.2,-17.24,;25.53,-16.47,;26.87,-17.24,;25.54,-14.93,;20.21,-24.17,;18.87,-23.4,;12.21,-25.71,;12.22,-24.17,;10.88,-23.41,;9.55,-24.18,;9.56,-25.73,;10.89,-26.49,)| Show InChI InChI=1S/C32H31F5N4O5/c1-19-28(21-10-6-13-26(29(21)34)46-15-14-39-16-27(42)43)30(44)41(18-25(38-2)20-8-4-3-5-9-20)31(45)40(19)17-22-23(32(35,36)37)11-7-12-24(22)33/h3-13,25,38-39H,14-18H2,1-2H3,(H,42,43)/t25-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	27	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,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272674 ((R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-6...) Show SMILES CN[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCC(C)(C)CC(O)=O)c1F)c1ccccc1 |r,wD:2.1,(12.04,-31.6,;13.37,-30.82,;13.37,-29.28,;14.7,-28.51,;16.04,-29.28,;17.37,-28.5,;17.37,-26.96,;18.7,-29.28,;18.7,-30.82,;20.03,-31.59,;17.37,-31.58,;17.37,-33.12,;16.58,-34.45,;17.42,-35.73,;18.95,-35.65,;16.72,-37.1,;15.17,-37.18,;14.34,-35.88,;15.04,-34.52,;14.21,-33.22,;13.39,-31.92,;12.91,-34.05,;15.51,-32.39,;16.04,-30.82,;14.71,-31.59,;20.03,-28.51,;21.36,-29.29,;22.69,-28.53,;22.7,-26.98,;21.36,-26.21,;21.36,-24.67,;22.69,-23.9,;22.69,-22.36,;24.02,-21.59,;24.8,-22.92,;23.24,-20.26,;25.35,-20.81,;26.69,-21.56,;26.71,-23.1,;28.02,-20.78,;20.03,-26.98,;18.69,-26.21,;12.03,-28.52,;12.04,-26.98,;10.7,-26.21,;9.37,-26.99,;9.38,-28.54,;10.71,-29.29,)| Show InChI InChI=1S/C35H36F5N3O5/c1-21-30(23-12-8-15-28(31(23)37)48-17-16-34(2,3)18-29(44)45)32(46)43(20-27(41-4)22-10-6-5-7-11-22)33(47)42(21)19-24-25(35(38,39)40)13-9-14-26(24)36/h5-15,27,41H,16-20H2,1-4H3,(H,44,45)/t27-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	29	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,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50260757 ((R)-methyl 4-(2-(3-(2-fluoro-6-(trifluoromethyl)be...) Show SMILES COC(=O)CCCN[C@@H](Cn1c(=O)c(cn(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OC)c1F)c1ccccc1 |r| Show InChI InChI=1S/C32H30F5N3O5/c1-44-27-14-6-11-21(29(27)34)22-17-39(18-23-24(32(35,36)37)12-7-13-25(23)33)31(43)40(30(22)42)19-26(20-9-4-3-5-10-20)38-16-8-15-28(41)45-2/h3-7,9-14,17,26,38H,8,15-16,18-19H2,1-2H3/t26-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	32	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]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272657 ((R)-6-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES N[C@@H](Cn1c(=O)c(cn(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCCCCC(O)=O)c1F)c1ccccc1 |r| Show InChI InChI=1S/C32H30F5N3O5/c33-25-13-8-12-24(32(35,36)37)23(25)18-39-17-22(30(43)40(31(39)44)19-26(38)20-9-3-1-4-10-20)21-11-7-14-27(29(21)34)45-16-6-2-5-15-28(41)42/h1,3-4,7-14,17,26H,2,5-6,15-16,18-19,38H2,(H,41,42)/t26-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	33	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]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272656 ((R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES N[C@@H](Cn1c(=O)c(cn(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCCCC(O)=O)c1F)c1ccccc1 |r| Show InChI InChI=1S/C31H28F5N3O5/c32-24-12-7-11-23(31(34,35)36)22(24)17-38-16-21(20-10-6-13-26(28(20)33)44-15-5-4-14-27(40)41)29(42)39(30(38)43)18-25(37)19-8-2-1-3-9-19/h1-3,6-13,16,25H,4-5,14-15,17-18,37H2,(H,40,41)/t25-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	34	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]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272671 ((R)-2-((3-(3-(1-(2-fluoro-6-(trifluoromethyl)benzy...) Show SMILES CN[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCCN(C)CC(O)=O)c1F)c1ccccc1 |r,wD:2.1,(13.5,-50.05,;14.83,-49.28,;14.82,-47.74,;16.16,-46.97,;17.49,-47.73,;18.82,-46.95,;18.82,-45.41,;20.15,-47.73,;20.15,-49.27,;21.48,-50.04,;18.82,-50.03,;18.82,-51.57,;18.04,-52.9,;18.87,-54.19,;20.41,-54.11,;18.17,-55.56,;16.63,-55.64,;15.79,-54.34,;16.5,-52.97,;15.67,-51.68,;14.84,-50.37,;14.37,-52.5,;16.97,-50.85,;17.49,-49.27,;16.16,-50.04,;21.48,-46.97,;22.81,-47.75,;24.15,-46.98,;24.15,-45.44,;22.81,-44.67,;22.81,-43.13,;24.14,-42.36,;24.14,-40.82,;25.48,-40.05,;25.47,-38.51,;24.14,-37.74,;26.81,-37.73,;28.14,-38.5,;28.14,-40.05,;29.48,-37.74,;21.48,-45.44,;20.15,-44.67,;13.49,-46.97,;13.49,-45.44,;12.16,-44.67,;10.82,-45.44,;10.83,-46.99,;12.17,-47.75,)| Show InChI InChI=1S/C34H35F5N4O5/c1-21-30(23-12-7-15-28(31(23)36)48-17-9-16-41(3)20-29(44)45)32(46)43(19-27(40-2)22-10-5-4-6-11-22)33(47)42(21)18-24-25(34(37,38)39)13-8-14-26(24)35/h4-8,10-15,27,40H,9,16-20H2,1-3H3,(H,44,45)/t27-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	35	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,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272673 ((R)-2-(3-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl...) Show SMILES CN[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCCOCC(O)=O)c1F)c1ccccc1 |r,wD:2.1,(-8.75,-49.23,;-7.42,-48.46,;-7.42,-46.92,;-6.09,-46.14,;-4.75,-46.91,;-3.42,-46.13,;-3.42,-44.59,;-2.09,-46.91,;-2.09,-48.45,;-.76,-49.22,;-3.42,-49.21,;-3.42,-50.75,;-4.21,-52.08,;-3.37,-53.36,;-1.84,-53.28,;-4.07,-54.73,;-5.62,-54.81,;-6.45,-53.52,;-5.75,-52.15,;-6.58,-50.85,;-7.4,-49.55,;-7.88,-51.68,;-5.28,-50.03,;-4.75,-48.45,;-6.08,-49.22,;-.76,-46.15,;.57,-46.92,;1.9,-46.16,;1.91,-44.62,;.57,-43.84,;.57,-42.3,;1.9,-41.53,;1.9,-39.99,;3.23,-39.22,;3.23,-37.68,;4.56,-36.91,;5.9,-37.68,;5.9,-39.22,;7.23,-36.91,;-.76,-44.61,;-2.1,-43.84,;-8.76,-46.15,;-8.75,-44.61,;-10.09,-43.85,;-11.43,-44.62,;-11.42,-46.17,;-10.08,-46.93,)| Show InChI InChI=1S/C33H32F5N3O6/c1-20-29(22-11-6-14-27(30(22)35)47-16-8-15-46-19-28(42)43)31(44)41(18-26(39-2)21-9-4-3-5-10-21)32(45)40(20)17-23-24(33(36,37)38)12-7-13-25(23)34/h3-7,9-14,26,39H,8,15-19H2,1-2H3,(H,42,43)/t26-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	38	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,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272665 ((R)-2-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES Cc1c(-c2cccc(OCC(O)=O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r,wD:19.20,(20.6,-4.91,;19.26,-4.14,;19.26,-2.6,;20.59,-1.84,;21.92,-2.61,;23.26,-1.85,;23.27,-.31,;21.92,.47,;21.92,2.01,;23.26,2.78,;23.26,4.32,;24.59,5.1,;21.92,5.09,;20.59,-.3,;19.26,.47,;17.93,-1.82,;17.93,-.28,;16.61,-2.6,;15.27,-1.83,;13.94,-2.61,;13.94,-4.15,;12.6,-1.84,;12.61,-.3,;11.27,.46,;9.94,-.31,;9.95,-1.86,;11.28,-2.62,;16.61,-4.14,;15.27,-4.91,;17.93,-4.9,;17.93,-6.44,;17.15,-7.77,;17.98,-9.05,;19.52,-8.97,;17.29,-10.42,;15.74,-10.5,;14.91,-9.21,;15.61,-7.84,;14.78,-6.54,;13.96,-5.24,;13.48,-7.37,;16.08,-5.72,)| Show InChI InChI=1S/C29H24F5N3O5/c1-16-25(18-9-5-12-23(26(18)31)42-15-24(38)39)27(40)37(14-22(35)17-7-3-2-4-8-17)28(41)36(16)13-19-20(29(32,33)34)10-6-11-21(19)30/h2-12,22H,13-15,35H2,1H3,(H,38,39)/t22-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	52	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,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272669 ((R)-2-((2-(3-(1-(2-fluoro-6-(trifluoromethyl)benzy...) Show SMILES CN[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCN(C)CC(O)=O)c1F)c1ccccc1 |r,wD:2.1,(32.28,-29.82,;33.61,-29.04,;33.61,-27.5,;34.94,-26.73,;36.28,-27.49,;37.6,-26.72,;37.6,-25.18,;38.93,-27.49,;38.93,-29.03,;40.27,-29.81,;37.6,-29.8,;37.6,-31.34,;36.82,-32.67,;37.65,-33.95,;39.19,-33.87,;36.96,-35.32,;35.41,-35.4,;34.58,-34.1,;35.28,-32.73,;34.45,-31.44,;33.63,-30.13,;33.15,-32.26,;35.75,-30.61,;36.28,-29.03,;34.94,-29.81,;40.26,-26.73,;41.59,-27.51,;42.93,-26.74,;42.94,-25.2,;41.59,-24.43,;41.59,-22.89,;42.93,-22.12,;42.93,-20.58,;44.26,-19.81,;45.59,-20.58,;44.26,-18.27,;45.59,-17.5,;46.93,-18.26,;45.59,-15.95,;40.26,-25.2,;38.93,-24.43,;32.27,-26.74,;32.28,-25.2,;30.94,-24.43,;29.61,-25.21,;29.62,-26.75,;30.95,-27.51,)| Show InChI InChI=1S/C33H33F5N4O5/c1-20-29(22-11-7-14-27(30(22)35)47-16-15-40(3)19-28(43)44)31(45)42(18-26(39-2)21-9-5-4-6-10-21)32(46)41(20)17-23-24(33(36,37)38)12-8-13-25(23)34/h4-14,26,39H,15-19H2,1-3H3,(H,43,44)/t26-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	98	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,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50260714 ((R)-ethyl 2-(4-(1-(2-fluoro-6-(trifluoromethyl)ben...) Show SMILES CCOC(=O)CNCc1ccc(cc1)-c1cn(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r| Show InChI InChI=1S/C31H30F4N4O4/c1-2-43-28(40)16-37-15-20-11-13-21(14-12-20)23-17-38(18-24-25(31(33,34)35)9-6-10-26(24)32)30(42)39(29(23)41)19-27(36)22-7-4-3-5-8-22/h3-14,17,27,37H,2,15-16,18-19,36H2,1H3/t27-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	110	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]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272670 ((R)-2-(3-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl...) Show SMILES CN[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCCNCC(O)=O)c1F)c1ccccc1 |r,wD:2.1,(-8.75,-49.23,;-7.42,-48.46,;-7.42,-46.92,;-6.09,-46.14,;-4.75,-46.91,;-3.42,-46.13,;-3.42,-44.59,;-2.09,-46.91,;-2.09,-48.45,;-.76,-49.22,;-3.42,-49.21,;-3.42,-50.75,;-4.21,-52.08,;-3.37,-53.36,;-1.84,-53.28,;-4.07,-54.73,;-5.62,-54.81,;-6.45,-53.52,;-5.75,-52.15,;-6.58,-50.85,;-7.4,-49.55,;-7.88,-51.68,;-5.28,-50.03,;-4.75,-48.45,;-6.08,-49.22,;-.76,-46.15,;.57,-46.92,;1.9,-46.16,;1.91,-44.62,;.57,-43.84,;.57,-42.3,;1.9,-41.53,;1.9,-39.99,;3.23,-39.22,;3.23,-37.68,;4.56,-36.91,;5.9,-37.68,;5.9,-39.22,;7.23,-36.91,;-.76,-44.61,;-2.1,-43.84,;-8.76,-46.15,;-8.75,-44.61,;-10.09,-43.85,;-11.43,-44.62,;-11.42,-46.17,;-10.08,-46.93,)| Show InChI InChI=1S/C33H33F5N4O5/c1-20-29(22-11-6-14-27(30(22)35)47-16-8-15-40-17-28(43)44)31(45)42(19-26(39-2)21-9-4-3-5-10-21)32(46)41(20)18-23-24(33(36,37)38)12-7-13-25(23)34/h3-7,9-14,26,39-40H,8,15-19H2,1-2H3,(H,43,44)/t26-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	155	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,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50260755 ((R)-2-(4-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES N[C@@H](Cn1c(=O)c(cn(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1ccc(CNCC(O)=O)cc1)c1ccccc1 |r| Show InChI InChI=1S/C29H26F4N4O4/c30-24-8-4-7-23(29(31,32)33)22(24)16-36-15-21(19-11-9-18(10-12-19)13-35-14-26(38)39)27(40)37(28(36)41)17-25(34)20-5-2-1-3-6-20/h1-12,15,25,35H,13-14,16-17,34H2,(H,38,39)/t25-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.90E+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]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272661 ((R)-6-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES Cc1c(-c2cccc(OCCCCCC(O)=O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r,wD:23.24,(33.36,-44.3,;32.03,-43.53,;32.03,-41.99,;33.36,-41.23,;34.69,-42.01,;36.02,-41.24,;36.03,-39.7,;34.69,-38.93,;34.69,-37.39,;36.02,-36.62,;36.02,-35.08,;37.35,-34.31,;37.35,-32.77,;38.68,-31.99,;38.68,-30.45,;40.02,-29.68,;37.35,-29.68,;33.36,-39.7,;32.02,-38.93,;30.7,-41.21,;30.7,-39.67,;29.37,-41.99,;28.03,-41.23,;26.7,-42,;26.71,-43.54,;25.37,-41.23,;25.37,-39.7,;24.03,-38.93,;22.7,-39.7,;22.71,-41.25,;24.05,-42.01,;29.37,-43.53,;28.04,-44.3,;30.7,-44.29,;30.7,-45.83,;29.91,-47.16,;30.75,-48.45,;32.28,-48.37,;30.05,-49.82,;28.5,-49.9,;27.67,-48.6,;28.37,-47.23,;27.54,-45.94,;26.72,-44.63,;26.24,-46.76,;28.84,-45.11,)| Show InChI InChI=1S/C33H32F5N3O5/c1-20-29(22-12-8-15-27(30(22)35)46-17-7-3-6-16-28(42)43)31(44)41(19-26(39)21-10-4-2-5-11-21)32(45)40(20)18-23-24(33(36,37)38)13-9-14-25(23)34/h2,4-5,8-15,26H,3,6-7,16-19,39H2,1H3,(H,42,43)/t26-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	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 RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis by whol...				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272662 ((R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES Cc1c(-c2cccc(OCCCCC(O)=O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r,wD:22.23,(32.43,-44.71,;31.09,-43.94,;31.09,-42.4,;32.42,-41.63,;33.75,-42.41,;35.09,-41.65,;35.1,-40.11,;33.75,-39.33,;33.75,-37.79,;35.09,-37.02,;35.09,-35.48,;36.42,-34.71,;36.42,-33.17,;37.75,-32.4,;39.09,-33.17,;37.75,-30.86,;32.42,-40.1,;31.09,-39.33,;29.76,-41.62,;29.76,-40.08,;28.44,-42.4,;27.1,-41.63,;25.77,-42.4,;25.77,-43.94,;24.43,-41.64,;24.44,-40.1,;23.1,-39.33,;21.77,-40.11,;21.78,-41.66,;23.11,-42.42,;28.44,-43.94,;27.1,-44.71,;29.76,-44.7,;29.76,-46.24,;28.98,-47.57,;29.81,-48.85,;31.35,-48.77,;29.12,-50.22,;27.57,-50.3,;26.74,-49.01,;27.44,-47.64,;26.61,-46.34,;25.79,-45.04,;25.31,-47.17,;27.91,-45.51,)| Show InChI InChI=1S/C32H30F5N3O5/c1-19-28(21-11-7-14-26(29(21)34)45-16-6-5-15-27(41)42)30(43)40(18-25(38)20-9-3-2-4-10-20)31(44)39(19)17-22-23(32(35,36)37)12-8-13-24(22)33/h2-4,7-14,25H,5-6,15-18,38H2,1H3,(H,41,42)/t25-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.60	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 RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis by whol...				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272658 ((R)-6-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES Cc1c(-c2cccc(OCCCCCC(O)=O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r| Show InChI InChI=1S/C33H33F4N3O5/c1-21-30(23-12-8-13-24(18-23)45-17-7-3-6-16-29(41)42)31(43)40(20-28(38)22-10-4-2-5-11-22)32(44)39(21)19-25-26(33(35,36)37)14-9-15-27(25)34/h2,4-5,8-15,18,28H,3,6-7,16-17,19-20,38H2,1H3,(H,41,42)/t28-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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 RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis by whol...				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272660 ((R)-4-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES Cc1c(-c2cccc(OCCCC(O)=O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r| Show InChI InChI=1S/C31H29F4N3O5/c1-19-28(21-10-5-11-22(16-21)43-15-7-14-27(39)40)29(41)38(18-26(36)20-8-3-2-4-9-20)30(42)37(19)17-23-24(31(33,34)35)12-6-13-25(23)32/h2-6,8-13,16,26H,7,14-15,17-18,36H2,1H3,(H,39,40)/t26-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	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 RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis by whol...				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50272659 ((R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES Cc1c(-c2cccc(OCCCCC(O)=O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r| Show InChI InChI=1S/C32H31F4N3O5/c1-20-29(22-11-7-12-23(17-22)44-16-6-5-15-28(40)41)30(42)39(19-27(37)21-9-3-2-4-10-21)31(43)38(20)18-24-25(32(34,35)36)13-8-14-26(24)33/h2-4,7-14,17,27H,5-6,15-16,18-19,37H2,1H3,(H,40,41)/t27-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	26	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 RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis by whol...				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					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 KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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 recombinant CYP3A4 (unknown origin) by microtiter plate-based fluorimetric assay				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50260714 ((R)-ethyl 2-(4-(1-(2-fluoro-6-(trifluoromethyl)ben...) Show SMILES CCOC(=O)CNCc1ccc(cc1)-c1cn(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r| Show InChI InChI=1S/C31H30F4N4O4/c1-2-43-28(40)16-37-15-20-11-13-21(14-12-20)23-17-38(18-24-25(31(33,34)35)9-6-10-26(24)32)30(42)39(29(23)41)19-27(36)22-7-4-3-5-8-22/h3-14,17,27,37H,2,15-16,18-19,36H2,1H3/t27-/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	350	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences, Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 (unknown origin) by microtiter plate-based fluorimetric assay				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50260757 ((R)-methyl 4-(2-(3-(2-fluoro-6-(trifluoromethyl)be...) Show SMILES COC(=O)CCCN[C@@H](Cn1c(=O)c(cn(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OC)c1F)c1ccccc1 |r| Show InChI InChI=1S/C32H30F5N3O5/c1-44-27-14-6-11-21(29(27)34)22-17-39(18-23-24(32(35,36)37)12-7-13-25(23)33)31(43)40(30(22)42)19-26(20-9-4-3-5-10-20)38-16-8-15-28(41)45-2/h3-7,9-14,17,26,38H,8,15-16,18-19H2,1-2H3/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	510	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences, Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 (unknown origin) by microtiter plate-based fluorimetric assay				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50272661 ((R)-6-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES Cc1c(-c2cccc(OCCCCCC(O)=O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r,wD:23.24,(33.36,-44.3,;32.03,-43.53,;32.03,-41.99,;33.36,-41.23,;34.69,-42.01,;36.02,-41.24,;36.03,-39.7,;34.69,-38.93,;34.69,-37.39,;36.02,-36.62,;36.02,-35.08,;37.35,-34.31,;37.35,-32.77,;38.68,-31.99,;38.68,-30.45,;40.02,-29.68,;37.35,-29.68,;33.36,-39.7,;32.02,-38.93,;30.7,-41.21,;30.7,-39.67,;29.37,-41.99,;28.03,-41.23,;26.7,-42,;26.71,-43.54,;25.37,-41.23,;25.37,-39.7,;24.03,-38.93,;22.7,-39.7,;22.71,-41.25,;24.05,-42.01,;29.37,-43.53,;28.04,-44.3,;30.7,-44.29,;30.7,-45.83,;29.91,-47.16,;30.75,-48.45,;32.28,-48.37,;30.05,-49.82,;28.5,-49.9,;27.67,-48.6,;28.37,-47.23,;27.54,-45.94,;26.72,-44.63,;26.24,-46.76,;28.84,-45.11,)| Show InChI InChI=1S/C33H32F5N3O5/c1-20-29(22-12-8-15-27(30(22)35)46-17-7-3-6-16-28(42)43)31(44)41(19-26(39)21-10-4-2-5-11-21)32(45)40(20)18-23-24(33(36,37)38)13-9-14-25(23)34/h2,4-5,8-15,26H,3,6-7,16-19,39H2,1H3,(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	8.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences, Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 (unknown origin) by microtiter plate-based fluorimetric assay				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50272672 ((R)-2-(2-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl...) Show SMILES CN[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCOCC(O)=O)c1F)c1ccccc1 |r,wD:2.1,(11.14,-32.73,;12.47,-31.95,;12.47,-30.41,;13.8,-29.64,;15.14,-30.4,;16.46,-29.63,;16.46,-28.09,;17.79,-30.4,;17.79,-31.94,;19.13,-32.72,;16.46,-32.71,;16.46,-34.25,;15.68,-35.58,;16.51,-36.86,;18.05,-36.78,;15.82,-38.23,;14.27,-38.31,;13.44,-37.01,;14.14,-35.64,;13.31,-34.35,;12.49,-33.04,;12.01,-35.17,;14.61,-33.52,;15.14,-31.94,;13.8,-32.72,;19.12,-29.64,;20.45,-30.42,;21.79,-29.65,;21.8,-28.11,;20.45,-27.34,;20.45,-25.8,;21.79,-25.03,;21.79,-23.49,;23.12,-22.72,;23.12,-21.18,;24.45,-20.41,;25.79,-21.17,;24.45,-18.86,;19.12,-28.11,;17.79,-27.34,;11.13,-29.65,;11.14,-28.11,;9.8,-27.34,;8.47,-28.11,;8.48,-29.66,;9.81,-30.42,)| Show InChI InChI=1S/C32H30F5N3O6/c1-19-28(21-10-6-13-26(29(21)34)46-15-14-45-18-27(41)42)30(43)40(17-25(38-2)20-8-4-3-5-9-20)31(44)39(19)16-22-23(32(35,36)37)11-7-12-24(22)33/h3-13,25,38H,14-18H2,1-2H3,(H,41,42)/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	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences, Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 (unknown origin) by microtiter plate-based fluorimetric assay				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50272674 ((R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-6...) Show SMILES CN[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCC(C)(C)CC(O)=O)c1F)c1ccccc1 |r,wD:2.1,(12.04,-31.6,;13.37,-30.82,;13.37,-29.28,;14.7,-28.51,;16.04,-29.28,;17.37,-28.5,;17.37,-26.96,;18.7,-29.28,;18.7,-30.82,;20.03,-31.59,;17.37,-31.58,;17.37,-33.12,;16.58,-34.45,;17.42,-35.73,;18.95,-35.65,;16.72,-37.1,;15.17,-37.18,;14.34,-35.88,;15.04,-34.52,;14.21,-33.22,;13.39,-31.92,;12.91,-34.05,;15.51,-32.39,;16.04,-30.82,;14.71,-31.59,;20.03,-28.51,;21.36,-29.29,;22.69,-28.53,;22.7,-26.98,;21.36,-26.21,;21.36,-24.67,;22.69,-23.9,;22.69,-22.36,;24.02,-21.59,;24.8,-22.92,;23.24,-20.26,;25.35,-20.81,;26.69,-21.56,;26.71,-23.1,;28.02,-20.78,;20.03,-26.98,;18.69,-26.21,;12.03,-28.52,;12.04,-26.98,;10.7,-26.21,;9.37,-26.99,;9.38,-28.54,;10.71,-29.29,)| Show InChI InChI=1S/C35H36F5N3O5/c1-21-30(23-12-8-15-28(31(23)37)48-17-16-34(2,3)18-29(44)45)32(46)43(20-27(41-4)22-10-6-5-7-11-22)33(47)42(21)19-24-25(35(38,39)40)13-9-14-26(24)36/h5-15,27,41H,16-20H2,1-4H3,(H,44,45)/t27-/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	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences, Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 (unknown origin) by microtiter plate-based fluorimetric assay				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50272660 ((R)-4-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES Cc1c(-c2cccc(OCCCC(O)=O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r| Show InChI InChI=1S/C31H29F4N3O5/c1-19-28(21-10-5-11-22(16-21)43-15-7-14-27(39)40)29(41)38(18-26(36)20-8-3-2-4-9-20)30(42)37(19)17-23-24(31(33,34)35)12-6-13-25(23)32/h2-6,8-13,16,26H,7,14-15,17-18,36H2,1H3,(H,39,40)/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	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences, Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 (unknown origin) by microtiter plate-based fluorimetric assay				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50272666 ((R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-6...) Show SMILES CN[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCCCC(O)=O)c1F)c1ccccc1 |r,wD:2.1,(29.55,-7.07,;30.88,-6.3,;30.88,-4.76,;32.21,-3.99,;33.55,-4.75,;34.87,-3.97,;34.87,-2.43,;36.2,-4.75,;36.2,-6.29,;37.54,-7.06,;34.87,-7.05,;34.87,-8.59,;34.09,-9.92,;34.92,-11.21,;36.46,-11.13,;34.23,-12.58,;32.68,-12.66,;31.85,-11.36,;32.55,-9.99,;31.72,-8.7,;30.9,-7.39,;30.42,-9.52,;33.02,-7.87,;33.55,-6.29,;32.21,-7.06,;37.53,-3.99,;38.86,-4.77,;40.2,-4,;40.21,-2.46,;38.86,-1.69,;38.86,-.15,;40.2,.62,;40.2,2.16,;41.53,2.93,;41.53,4.47,;42.86,5.25,;44.2,4.48,;42.86,6.79,;37.53,-2.46,;36.2,-1.69,;29.54,-3.99,;29.55,-2.46,;28.21,-1.69,;26.88,-2.46,;26.89,-4.01,;28.22,-4.77,)| Show InChI InChI=1S/C33H32F5N3O5/c1-20-29(22-12-8-15-27(30(22)35)46-17-7-6-16-28(42)43)31(44)41(19-26(39-2)21-10-4-3-5-11-21)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 Patents Similars	Article PubMed	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences, Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 (unknown origin) by microtiter plate-based fluorimetric assay				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50272659 ((R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES Cc1c(-c2cccc(OCCCCC(O)=O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r| Show InChI InChI=1S/C32H31F4N3O5/c1-20-29(22-11-7-12-23(17-22)44-16-6-5-15-28(40)41)30(42)39(19-27(37)21-9-3-2-4-10-21)31(43)38(20)18-24-25(32(34,35)36)13-8-14-26(24)33/h2-4,7-14,17,27H,5-6,15-16,18-19,37H2,1H3,(H,40,41)/t27-/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	2.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences, Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 (unknown origin) by microtiter plate-based fluorimetric assay				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50272673 ((R)-2-(3-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl...) Show SMILES CN[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCCOCC(O)=O)c1F)c1ccccc1 |r,wD:2.1,(-8.75,-49.23,;-7.42,-48.46,;-7.42,-46.92,;-6.09,-46.14,;-4.75,-46.91,;-3.42,-46.13,;-3.42,-44.59,;-2.09,-46.91,;-2.09,-48.45,;-.76,-49.22,;-3.42,-49.21,;-3.42,-50.75,;-4.21,-52.08,;-3.37,-53.36,;-1.84,-53.28,;-4.07,-54.73,;-5.62,-54.81,;-6.45,-53.52,;-5.75,-52.15,;-6.58,-50.85,;-7.4,-49.55,;-7.88,-51.68,;-5.28,-50.03,;-4.75,-48.45,;-6.08,-49.22,;-.76,-46.15,;.57,-46.92,;1.9,-46.16,;1.91,-44.62,;.57,-43.84,;.57,-42.3,;1.9,-41.53,;1.9,-39.99,;3.23,-39.22,;3.23,-37.68,;4.56,-36.91,;5.9,-37.68,;5.9,-39.22,;7.23,-36.91,;-.76,-44.61,;-2.1,-43.84,;-8.76,-46.15,;-8.75,-44.61,;-10.09,-43.85,;-11.43,-44.62,;-11.42,-46.17,;-10.08,-46.93,)| Show InChI InChI=1S/C33H32F5N3O6/c1-20-29(22-11-6-14-27(30(22)35)47-16-8-15-46-19-28(42)43)31(44)41(18-26(39-2)21-9-4-3-5-10-21)32(45)40(20)17-23-24(33(36,37)38)12-7-13-25(23)34/h3-7,9-14,26,39H,8,15-19H2,1-2H3,(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	2.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences, Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 (unknown origin) by microtiter plate-based fluorimetric assay				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50272657 ((R)-6-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES N[C@@H](Cn1c(=O)c(cn(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCCCCC(O)=O)c1F)c1ccccc1 |r| Show InChI InChI=1S/C32H30F5N3O5/c33-25-13-8-12-24(32(35,36)37)23(25)18-39-17-22(30(43)40(31(39)44)19-26(38)20-9-3-1-4-10-20)21-11-7-14-27(29(21)34)45-16-6-2-5-15-28(41)42/h1,3-4,7-14,17,26H,2,5-6,15-16,18-19,38H2,(H,41,42)/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	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences, Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 (unknown origin) by microtiter plate-based fluorimetric assay				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50272662 ((R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES Cc1c(-c2cccc(OCCCCC(O)=O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r,wD:22.23,(32.43,-44.71,;31.09,-43.94,;31.09,-42.4,;32.42,-41.63,;33.75,-42.41,;35.09,-41.65,;35.1,-40.11,;33.75,-39.33,;33.75,-37.79,;35.09,-37.02,;35.09,-35.48,;36.42,-34.71,;36.42,-33.17,;37.75,-32.4,;39.09,-33.17,;37.75,-30.86,;32.42,-40.1,;31.09,-39.33,;29.76,-41.62,;29.76,-40.08,;28.44,-42.4,;27.1,-41.63,;25.77,-42.4,;25.77,-43.94,;24.43,-41.64,;24.44,-40.1,;23.1,-39.33,;21.77,-40.11,;21.78,-41.66,;23.11,-42.42,;28.44,-43.94,;27.1,-44.71,;29.76,-44.7,;29.76,-46.24,;28.98,-47.57,;29.81,-48.85,;31.35,-48.77,;29.12,-50.22,;27.57,-50.3,;26.74,-49.01,;27.44,-47.64,;26.61,-46.34,;25.79,-45.04,;25.31,-47.17,;27.91,-45.51,)| Show InChI InChI=1S/C32H30F5N3O5/c1-19-28(21-11-7-14-26(29(21)34)45-16-6-5-15-27(41)42)30(43)40(18-25(38)20-9-3-2-4-10-20)31(44)39(19)17-22-23(32(35,36)37)12-8-13-24(22)33/h2-4,7-14,25H,5-6,15-18,38H2,1H3,(H,41,42)/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	2.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences, Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 (unknown origin) by microtiter plate-based fluorimetric assay				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50272670 ((R)-2-(3-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl...) Show SMILES CN[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCCNCC(O)=O)c1F)c1ccccc1 |r,wD:2.1,(-8.75,-49.23,;-7.42,-48.46,;-7.42,-46.92,;-6.09,-46.14,;-4.75,-46.91,;-3.42,-46.13,;-3.42,-44.59,;-2.09,-46.91,;-2.09,-48.45,;-.76,-49.22,;-3.42,-49.21,;-3.42,-50.75,;-4.21,-52.08,;-3.37,-53.36,;-1.84,-53.28,;-4.07,-54.73,;-5.62,-54.81,;-6.45,-53.52,;-5.75,-52.15,;-6.58,-50.85,;-7.4,-49.55,;-7.88,-51.68,;-5.28,-50.03,;-4.75,-48.45,;-6.08,-49.22,;-.76,-46.15,;.57,-46.92,;1.9,-46.16,;1.91,-44.62,;.57,-43.84,;.57,-42.3,;1.9,-41.53,;1.9,-39.99,;3.23,-39.22,;3.23,-37.68,;4.56,-36.91,;5.9,-37.68,;5.9,-39.22,;7.23,-36.91,;-.76,-44.61,;-2.1,-43.84,;-8.76,-46.15,;-8.75,-44.61,;-10.09,-43.85,;-11.43,-44.62,;-11.42,-46.17,;-10.08,-46.93,)| Show InChI InChI=1S/C33H33F5N4O5/c1-20-29(22-11-6-14-27(30(22)35)47-16-8-15-40-17-28(43)44)31(45)42(19-26(39-2)21-9-4-3-5-10-21)32(46)41(20)18-23-24(33(36,37)38)12-7-13-25(23)34/h3-7,9-14,26,39-40H,8,15-19H2,1-2H3,(H,43,44)/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	3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences, Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 (unknown origin) by microtiter plate-based fluorimetric assay				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50260755 ((R)-2-(4-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES N[C@@H](Cn1c(=O)c(cn(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1ccc(CNCC(O)=O)cc1)c1ccccc1 |r| Show InChI InChI=1S/C29H26F4N4O4/c30-24-8-4-7-23(29(31,32)33)22(24)16-36-15-21(19-11-9-18(10-12-19)13-35-14-26(38)39)27(40)37(28(36)41)17-25(34)20-5-2-1-3-6-20/h1-12,15,25,35H,13-14,16-17,34H2,(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	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 recombinant CYP3A4 (unknown origin) by microtiter plate-based fluorimetric assay				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50272656 ((R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES N[C@@H](Cn1c(=O)c(cn(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCCCC(O)=O)c1F)c1ccccc1 |r| Show InChI InChI=1S/C31H28F5N3O5/c32-24-12-7-11-23(31(34,35)36)22(24)17-38-16-21(20-10-6-13-26(28(20)33)44-15-5-4-14-27(40)41)29(42)39(30(38)43)18-25(37)19-8-2-1-3-9-19/h1-3,6-13,16,25H,4-5,14-15,17-18,37H2,(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 recombinant CYP3A4 (unknown origin) by microtiter plate-based fluorimetric assay				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					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 recombinant CYP3A4 (unknown origin) by microtiter plate-based fluorimetric assay				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50272667 ((R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...) Show SMILES CN(C)[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCCCC(O)=O)c1F)c1ccccc1 |r,wD:3.2,(-6.99,-28.14,;-5.66,-27.37,;-5.67,-28.91,;-5.66,-25.83,;-4.33,-25.06,;-2.99,-25.82,;-1.67,-25.04,;-1.67,-23.5,;-.34,-25.82,;-.34,-27.36,;1,-28.13,;-1.67,-28.12,;-1.67,-29.66,;-.96,-31.03,;.57,-31.01,;1.32,-29.67,;1.35,-32.33,;.6,-33.68,;-.95,-33.7,;-1.73,-32.37,;-3.27,-32.38,;-4.81,-32.38,;-3.26,-33.92,;-3.27,-30.84,;-2.99,-27.36,;-4.33,-28.13,;.99,-25.06,;2.32,-25.84,;3.66,-25.07,;3.67,-23.53,;2.32,-22.76,;2.32,-21.22,;3.66,-20.45,;3.66,-18.91,;4.99,-18.14,;4.99,-16.6,;6.32,-15.82,;7.66,-16.59,;6.32,-14.28,;.99,-23.53,;-.34,-22.76,;-7,-25.06,;-6.99,-23.53,;-8.33,-22.76,;-9.66,-23.53,;-9.65,-25.08,;-8.32,-25.84,)| Show InChI InChI=1S/C34H34F5N3O5/c1-21-30(23-13-9-16-28(31(23)36)47-18-8-7-17-29(43)44)32(45)42(20-27(40(2)3)22-11-5-4-6-12-22)33(46)41(21)19-24-25(34(37,38)39)14-10-15-26(24)35/h4-6,9-16,27H,7-8,17-20H2,1-3H3,(H,43,44)/t27-/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	4.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences, Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 (unknown origin) by microtiter plate-based fluorimetric assay				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair