BDBM50090338 (R)-4-(3,4-Difluoro-phenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-pyridine-3-carboxylic acid {3-[4-cyano-4-(2,4-difluoro-phenyl)-piperidin-1-yl]-propyl}-amide::CHEMBL295001

SMILES: CC1=C([C@H](CC(=O)N1)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1F

InChI Key: InChIKey=RLMGUPUESXPDFJ-HXUWFJFHSA-N

Data: 7 KI

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 = 50090338   

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
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090338 ((R)-4-(3,4-Difluoro-phenyl)-2-methyl-6-oxo-1,4,5,6...) Show SMILES CC1=C([C@H](CC(=O)N1)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1F |t:1| Show InChI InChI=1S/C28H28F4N4O2/c1-17-26(20(15-25(37)35-17)18-3-6-22(30)24(32)13-18)27(38)34-9-2-10-36-11-7-28(16-33,8-12-36)21-5-4-19(29)14-23(21)31/h3-6,13-14,20H,2,7-12,15H2,1H3,(H,34,38)(H,35,37)/t20-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description In vitro antagonism at Alpha-1A adrenergic receptor				Bioorg Med Chem Lett 10: 1625-8 (2000) BindingDB Entry DOI: 10.7270/Q2445KQK
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50090338 ((R)-4-(3,4-Difluoro-phenyl)-2-methyl-6-oxo-1,4,5,6...) Show SMILES CC1=C([C@H](CC(=O)N1)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1F |t:1| Show InChI InChI=1S/C28H28F4N4O2/c1-17-26(20(15-25(37)35-17)18-3-6-22(30)24(32)13-18)27(38)34-9-2-10-36-11-7-28(16-33,8-12-36)21-5-4-19(29)14-23(21)31/h3-6,13-14,20H,2,7-12,15H2,1H3,(H,34,38)(H,35,37)/t20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	108	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Selectivity screen against human Histamine H1 receptor				Bioorg Med Chem Lett 10: 1625-8 (2000) BindingDB Entry DOI: 10.7270/Q2445KQK
					More data for this Ligand-Target Pair
Alpha-2B adrenergic receptor (Homo sapiens (Human))	BDBM50090338 ((R)-4-(3,4-Difluoro-phenyl)-2-methyl-6-oxo-1,4,5,6...) Show SMILES CC1=C([C@H](CC(=O)N1)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1F |t:1| Show InChI InChI=1S/C28H28F4N4O2/c1-17-26(20(15-25(37)35-17)18-3-6-22(30)24(32)13-18)27(38)34-9-2-10-36-11-7-28(16-33,8-12-36)21-5-4-19(29)14-23(21)31/h3-6,13-14,20H,2,7-12,15H2,1H3,(H,34,38)(H,35,37)/t20-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	531	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description In vivo inhibitory effect of the compound against alpha-2b Adrenergic receptor				Bioorg Med Chem Lett 10: 1625-8 (2000) BindingDB Entry DOI: 10.7270/Q2445KQK
					More data for this Ligand-Target Pair
Alpha-1D adrenergic receptor (Homo sapiens (Human))	BDBM50090338 ((R)-4-(3,4-Difluoro-phenyl)-2-methyl-6-oxo-1,4,5,6...) Show SMILES CC1=C([C@H](CC(=O)N1)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1F |t:1| Show InChI InChI=1S/C28H28F4N4O2/c1-17-26(20(15-25(37)35-17)18-3-6-22(30)24(32)13-18)27(38)34-9-2-10-36-11-7-28(16-33,8-12-36)21-5-4-19(29)14-23(21)31/h3-6,13-14,20H,2,7-12,15H2,1H3,(H,34,38)(H,35,37)/t20-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	588	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description In vitro antagonism at Alpha-1D adrenergic receptor				Bioorg Med Chem Lett 10: 1625-8 (2000) BindingDB Entry DOI: 10.7270/Q2445KQK
					More data for this Ligand-Target Pair
Adrenergic alpha1B (Homo sapiens (Human))	BDBM50090338 ((R)-4-(3,4-Difluoro-phenyl)-2-methyl-6-oxo-1,4,5,6...) Show SMILES CC1=C([C@H](CC(=O)N1)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1F |t:1| Show InChI InChI=1S/C28H28F4N4O2/c1-17-26(20(15-25(37)35-17)18-3-6-22(30)24(32)13-18)27(38)34-9-2-10-36-11-7-28(16-33,8-12-36)21-5-4-19(29)14-23(21)31/h3-6,13-14,20H,2,7-12,15H2,1H3,(H,34,38)(H,35,37)/t20-/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	805	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description In vitro antagonism at Alpha-1B adrenergic receptor				Bioorg Med Chem Lett 10: 1625-8 (2000) BindingDB Entry DOI: 10.7270/Q2445KQK
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor (Homo sapiens (Human))	BDBM50090338 ((R)-4-(3,4-Difluoro-phenyl)-2-methyl-6-oxo-1,4,5,6...) Show SMILES CC1=C([C@H](CC(=O)N1)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1F |t:1| Show InChI InChI=1S/C28H28F4N4O2/c1-17-26(20(15-25(37)35-17)18-3-6-22(30)24(32)13-18)27(38)34-9-2-10-36-11-7-28(16-33,8-12-36)21-5-4-19(29)14-23(21)31/h3-6,13-14,20H,2,7-12,15H2,1H3,(H,34,38)(H,35,37)/t20-/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.97E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description In vivo inhibitory effect against Alpha-2A adrenergic receptor				Bioorg Med Chem Lett 10: 1625-8 (2000) BindingDB Entry DOI: 10.7270/Q2445KQK
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50090338 ((R)-4-(3,4-Difluoro-phenyl)-2-methyl-6-oxo-1,4,5,6...) Show SMILES CC1=C([C@H](CC(=O)N1)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1F |t:1| Show InChI InChI=1S/C28H28F4N4O2/c1-17-26(20(15-25(37)35-17)18-3-6-22(30)24(32)13-18)27(38)34-9-2-10-36-11-7-28(16-33,8-12-36)21-5-4-19(29)14-23(21)31/h3-6,13-14,20H,2,7-12,15H2,1H3,(H,34,38)(H,35,37)/t20-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description In vivo inhibitory effect of the compound against Alpha-2C adrenergic receptor				Bioorg Med Chem Lett 10: 1625-8 (2000) BindingDB Entry DOI: 10.7270/Q2445KQK
					More data for this Ligand-Target Pair