BDBM50140103 (S)-1-(2,6-difluorobenzyl)-3-(2-(cyclopentylamino)propyl)-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4(1H,3H)-dione::3-((S)-2-Cyclopentylamino-propyl)-1-(2,6-difluoro-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-6-methyl-1H-pyrimidine-2,4-dione::CHEMBL22653

SMILES: COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](C)NC2CCCC2)c1=O

InChI Key: InChIKey=XTOLERVEHAIVDS-INIZCTEOSA-N

Data: 5 KI  2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50140103   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/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))	BDBM50140103 ((S)-1-(2,6-difluorobenzyl)-3-(2-(cyclopentylamino)...) Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](C)NC2CCCC2)c1=O |wU:26.28,(10.27,.16,;8.93,-.64,;8.94,-2.2,;10.29,-2.96,;10.31,-4.5,;8.98,-5.28,;7.64,-4.51,;7.63,-2.97,;6.5,-1.86,;6.31,-5.29,;6.33,-6.83,;7.66,-7.59,;5,-7.61,;5,-9.15,;3.66,-9.93,;3.68,-11.45,;4.75,-12.54,;2.35,-12.23,;1,-11.47,;1,-9.93,;2.33,-9.15,;1.23,-8.05,;3.66,-6.85,;2.33,-7.61,;3.66,-5.31,;2.32,-4.53,;2.32,-2.97,;3.67,-2.19,;.96,-2.2,;.96,-.64,;-.3,.28,;.17,1.77,;1.74,1.77,;2.23,.28,;4.98,-4.53,;4.96,-2.99,)| Show InChI InChI=1S/C27H30F3N3O3/c1-16(31-18-8-4-5-9-18)14-33-26(34)24(19-10-6-13-23(36-3)25(19)30)17(2)32(27(33)35)15-20-21(28)11-7-12-22(20)29/h6-7,10-13,16,18,31H,4-5,8-9,14-15H2,1-3H3/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Inc. Curated by ChEMBL					Assay Description Binding affinity towards human gonadotropin releasing hormone receptor using des-Gly10[125I-Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]GnRH as radioligand expresse...				J Med Chem 47: 3483-6 (2004) Article DOI: 10.1021/jm049791w BindingDB Entry DOI: 10.7270/Q2HT2NTX
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50140103 ((S)-1-(2,6-difluorobenzyl)-3-(2-(cyclopentylamino)...) Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](C)NC2CCCC2)c1=O |wU:26.28,(10.27,.16,;8.93,-.64,;8.94,-2.2,;10.29,-2.96,;10.31,-4.5,;8.98,-5.28,;7.64,-4.51,;7.63,-2.97,;6.5,-1.86,;6.31,-5.29,;6.33,-6.83,;7.66,-7.59,;5,-7.61,;5,-9.15,;3.66,-9.93,;3.68,-11.45,;4.75,-12.54,;2.35,-12.23,;1,-11.47,;1,-9.93,;2.33,-9.15,;1.23,-8.05,;3.66,-6.85,;2.33,-7.61,;3.66,-5.31,;2.32,-4.53,;2.32,-2.97,;3.67,-2.19,;.96,-2.2,;.96,-.64,;-.3,.28,;.17,1.77,;1.74,1.77,;2.23,.28,;4.98,-4.53,;4.96,-2.99,)| Show InChI InChI=1S/C27H30F3N3O3/c1-16(31-18-8-4-5-9-18)14-33-26(34)24(19-10-6-13-23(36-3)25(19)30)17(2)32(27(33)35)15-20-21(28)11-7-12-22(20)29/h6-7,10-13,16,18,31H,4-5,8-9,14-15H2,1-3H3/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences, Inc. Curated by ChEMBL					Assay Description Binding affinity to human GnRHR				Bioorg Med Chem Lett 18: 3344-9 (2008) Article DOI: 10.1016/j.bmcl.2008.04.029 BindingDB Entry DOI: 10.7270/Q2CJ8FBF
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50140103 ((S)-1-(2,6-difluorobenzyl)-3-(2-(cyclopentylamino)...) Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](C)NC2CCCC2)c1=O |wU:26.28,(10.27,.16,;8.93,-.64,;8.94,-2.2,;10.29,-2.96,;10.31,-4.5,;8.98,-5.28,;7.64,-4.51,;7.63,-2.97,;6.5,-1.86,;6.31,-5.29,;6.33,-6.83,;7.66,-7.59,;5,-7.61,;5,-9.15,;3.66,-9.93,;3.68,-11.45,;4.75,-12.54,;2.35,-12.23,;1,-11.47,;1,-9.93,;2.33,-9.15,;1.23,-8.05,;3.66,-6.85,;2.33,-7.61,;3.66,-5.31,;2.32,-4.53,;2.32,-2.97,;3.67,-2.19,;.96,-2.2,;.96,-.64,;-.3,.28,;.17,1.77,;1.74,1.77,;2.23,.28,;4.98,-4.53,;4.96,-2.99,)| Show InChI InChI=1S/C27H30F3N3O3/c1-16(31-18-8-4-5-9-18)14-33-26(34)24(19-10-6-13-23(36-3)25(19)30)17(2)32(27(33)35)15-20-21(28)11-7-12-22(20)29/h6-7,10-13,16,18,31H,4-5,8-9,14-15H2,1-3H3/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences, Inc. Curated by ChEMBL					Assay Description Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned h...				J Med Chem 47: 1259-71 (2004) Article DOI: 10.1021/jm030472z BindingDB Entry DOI: 10.7270/Q2KD1ZNH
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50140103 ((S)-1-(2,6-difluorobenzyl)-3-(2-(cyclopentylamino)...) Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](C)NC2CCCC2)c1=O |wU:26.28,(10.27,.16,;8.93,-.64,;8.94,-2.2,;10.29,-2.96,;10.31,-4.5,;8.98,-5.28,;7.64,-4.51,;7.63,-2.97,;6.5,-1.86,;6.31,-5.29,;6.33,-6.83,;7.66,-7.59,;5,-7.61,;5,-9.15,;3.66,-9.93,;3.68,-11.45,;4.75,-12.54,;2.35,-12.23,;1,-11.47,;1,-9.93,;2.33,-9.15,;1.23,-8.05,;3.66,-6.85,;2.33,-7.61,;3.66,-5.31,;2.32,-4.53,;2.32,-2.97,;3.67,-2.19,;.96,-2.2,;.96,-.64,;-.3,.28,;.17,1.77,;1.74,1.77,;2.23,.28,;4.98,-4.53,;4.96,-2.99,)| Show InChI InChI=1S/C27H30F3N3O3/c1-16(31-18-8-4-5-9-18)14-33-26(34)24(19-10-6-13-23(36-3)25(19)30)17(2)32(27(33)35)15-20-21(28)11-7-12-22(20)29/h6-7,10-13,16,18,31H,4-5,8-9,14-15H2,1-3H3/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences, Inc. Curated by ChEMBL					Assay Description In vivo inhibition of monkey Gonadotropin-releasing hormone receptor				J Med Chem 47: 1259-71 (2004) Article DOI: 10.1021/jm030472z BindingDB Entry DOI: 10.7270/Q2KD1ZNH
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Rattus norvegicus)	BDBM50140103 ((S)-1-(2,6-difluorobenzyl)-3-(2-(cyclopentylamino)...) Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](C)NC2CCCC2)c1=O |wU:26.28,(10.27,.16,;8.93,-.64,;8.94,-2.2,;10.29,-2.96,;10.31,-4.5,;8.98,-5.28,;7.64,-4.51,;7.63,-2.97,;6.5,-1.86,;6.31,-5.29,;6.33,-6.83,;7.66,-7.59,;5,-7.61,;5,-9.15,;3.66,-9.93,;3.68,-11.45,;4.75,-12.54,;2.35,-12.23,;1,-11.47,;1,-9.93,;2.33,-9.15,;1.23,-8.05,;3.66,-6.85,;2.33,-7.61,;3.66,-5.31,;2.32,-4.53,;2.32,-2.97,;3.67,-2.19,;.96,-2.2,;.96,-.64,;-.3,.28,;.17,1.77,;1.74,1.77,;2.23,.28,;4.98,-4.53,;4.96,-2.99,)| Show InChI InChI=1S/C27H30F3N3O3/c1-16(31-18-8-4-5-9-18)14-33-26(34)24(19-10-6-13-23(36-3)25(19)30)17(2)32(27(33)35)15-20-21(28)11-7-12-22(20)29/h6-7,10-13,16,18,31H,4-5,8-9,14-15H2,1-3H3/t16-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.50E+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 In vivo inhibition of rat Gonadotropin-releasing hormone receptor				J Med Chem 47: 1259-71 (2004) Article DOI: 10.1021/jm030472z BindingDB Entry DOI: 10.7270/Q2KD1ZNH
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50140103 ((S)-1-(2,6-difluorobenzyl)-3-(2-(cyclopentylamino)...) Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](C)NC2CCCC2)c1=O |wU:26.28,(10.27,.16,;8.93,-.64,;8.94,-2.2,;10.29,-2.96,;10.31,-4.5,;8.98,-5.28,;7.64,-4.51,;7.63,-2.97,;6.5,-1.86,;6.31,-5.29,;6.33,-6.83,;7.66,-7.59,;5,-7.61,;5,-9.15,;3.66,-9.93,;3.68,-11.45,;4.75,-12.54,;2.35,-12.23,;1,-11.47,;1,-9.93,;2.33,-9.15,;1.23,-8.05,;3.66,-6.85,;2.33,-7.61,;3.66,-5.31,;2.32,-4.53,;2.32,-2.97,;3.67,-2.19,;.96,-2.2,;.96,-.64,;-.3,.28,;.17,1.77,;1.74,1.77,;2.23,.28,;4.98,-4.53,;4.96,-2.99,)| Show InChI InChI=1S/C27H30F3N3O3/c1-16(31-18-8-4-5-9-18)14-33-26(34)24(19-10-6-13-23(36-3)25(19)30)17(2)32(27(33)35)15-20-21(28)11-7-12-22(20)29/h6-7,10-13,16,18,31H,4-5,8-9,14-15H2,1-3H3/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences, Inc. Curated by ChEMBL					Assay Description In vitro inhibition of [Ca2+] influx in RBL cells expressing Gonadotropin-releasing hormone receptor				J Med Chem 47: 1259-71 (2004) Article DOI: 10.1021/jm030472z BindingDB Entry DOI: 10.7270/Q2KD1ZNH
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50140103 ((S)-1-(2,6-difluorobenzyl)-3-(2-(cyclopentylamino)...) Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](C)NC2CCCC2)c1=O |wU:26.28,(10.27,.16,;8.93,-.64,;8.94,-2.2,;10.29,-2.96,;10.31,-4.5,;8.98,-5.28,;7.64,-4.51,;7.63,-2.97,;6.5,-1.86,;6.31,-5.29,;6.33,-6.83,;7.66,-7.59,;5,-7.61,;5,-9.15,;3.66,-9.93,;3.68,-11.45,;4.75,-12.54,;2.35,-12.23,;1,-11.47,;1,-9.93,;2.33,-9.15,;1.23,-8.05,;3.66,-6.85,;2.33,-7.61,;3.66,-5.31,;2.32,-4.53,;2.32,-2.97,;3.67,-2.19,;.96,-2.2,;.96,-.64,;-.3,.28,;.17,1.77,;1.74,1.77,;2.23,.28,;4.98,-4.53,;4.96,-2.99,)| Show InChI InChI=1S/C27H30F3N3O3/c1-16(31-18-8-4-5-9-18)14-33-26(34)24(19-10-6-13-23(36-3)25(19)30)17(2)32(27(33)35)15-20-21(28)11-7-12-22(20)29/h6-7,10-13,16,18,31H,4-5,8-9,14-15H2,1-3H3/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.20	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human GnRHR assessed as inhibition of calcium flux by IP3 assay				Bioorg Med Chem Lett 18: 3344-9 (2008) Article DOI: 10.1016/j.bmcl.2008.04.029 BindingDB Entry DOI: 10.7270/Q2CJ8FBF
					More data for this Ligand-Target Pair