BDBM50396019 4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-4-carboxylic acid (N3)::CHEMBL2169917

SMILES: OC(=O)c1ccnc(c1)-c1cc(ccn1)C(=O)NCCc1ccccc1

InChI Key: InChIKey=DSGOLESVOJUGOK-UHFFFAOYSA-N

Data: 8 IC50  2 Kd

PDB links: 1 PDB ID matches this monomer.

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 10 hits for monomerid = 50396019   

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
Lysine-specific demethylase 5A (KDM5A(aa 1-739)ΔAP(2C-2S)) (Homo sapiens (Human))	BDBM50396019 (4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-...) Show SMILES OC(=O)c1ccnc(c1)-c1cc(ccn1)C(=O)NCCc1ccccc1 Show InChI InChI=1S/C20H17N3O3/c24-19(23-9-6-14-4-2-1-3-5-14)15-7-10-21-17(12-15)18-13-16(20(25)26)8-11-22-18/h1-5,7-8,10-13H,6,9H2,(H,23,24)(H,25,26)	PDB GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	25
Emory University					Assay Description For inhibition assays, powders of inhibitor compounds were dissolved in 100% (v/v) DMSO to give a 20 or 50 mM concentration and stored at -20 °C unti...				Cell Chem Biol 23: 769-81 (2016) Article DOI: 10.1016/j.chembiol.2016.06.006 BindingDB Entry DOI: 10.7270/Q2BZ64VH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Lysine-specific demethylase 5B (KDM5B(aa 1-755)ΔAP) (Homo sapiens (Human))	BDBM50396019 (4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-...) Show SMILES OC(=O)c1ccnc(c1)-c1cc(ccn1)C(=O)NCCc1ccccc1 Show InChI InChI=1S/C20H17N3O3/c24-19(23-9-6-14-4-2-1-3-5-14)15-7-10-21-17(12-15)18-13-16(20(25)26)8-11-22-18/h1-5,7-8,10-13H,6,9H2,(H,23,24)(H,25,26)	PDB GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	5.50E+3	n/a	n/a	n/a	n/a	n/a	25
Emory University					Assay Description For inhibition assays, powders of inhibitor compounds were dissolved in 100% (v/v) DMSO to give a 20 or 50 mM concentration and stored at -20 °C unti...				Cell Chem Biol 23: 769-81 (2016) Article DOI: 10.1016/j.chembiol.2016.06.006 BindingDB Entry DOI: 10.7270/Q2BZ64VH
					More data for this Ligand-Target Pair
Lysine-specific demethylase 5C (KDM5C(aa 1-789)ΔAP) (Homo sapiens (Human))	BDBM50396019 (4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-...) Show SMILES OC(=O)c1ccnc(c1)-c1cc(ccn1)C(=O)NCCc1ccccc1 Show InChI InChI=1S/C20H17N3O3/c24-19(23-9-6-14-4-2-1-3-5-14)15-7-10-21-17(12-15)18-13-16(20(25)26)8-11-22-18/h1-5,7-8,10-13H,6,9H2,(H,23,24)(H,25,26)	PDB GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	4.20E+4	n/a	n/a	n/a	n/a	n/a	25
Emory University					Assay Description For inhibition assays, powders of inhibitor compounds were dissolved in 100% (v/v) DMSO to give a 20 or 50 mM concentration and stored at -20 °C unti...				Cell Chem Biol 23: 769-81 (2016) Article DOI: 10.1016/j.chembiol.2016.06.006 BindingDB Entry DOI: 10.7270/Q2BZ64VH
					More data for this Ligand-Target Pair
Lysine-specific demethylase 5D (KDM5D(aa 1-760)ΔAP) (Homo sapiens (Human))	BDBM50396019 (4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-...) Show SMILES OC(=O)c1ccnc(c1)-c1cc(ccn1)C(=O)NCCc1ccccc1 Show InChI InChI=1S/C20H17N3O3/c24-19(23-9-6-14-4-2-1-3-5-14)15-7-10-21-17(12-15)18-13-16(20(25)26)8-11-22-18/h1-5,7-8,10-13H,6,9H2,(H,23,24)(H,25,26)	PDB GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	5.30E+4	n/a	n/a	n/a	n/a	n/a	25
Emory University					Assay Description For inhibition assays, powders of inhibitor compounds were dissolved in 100% (v/v) DMSO to give a 20 or 50 mM concentration and stored at -20 °C unti...				Cell Chem Biol 23: 769-81 (2016) Article DOI: 10.1016/j.chembiol.2016.06.006 BindingDB Entry DOI: 10.7270/Q2BZ64VH
					More data for this Ligand-Target Pair
Histone Lysine Demethylase (Homo sapiens (Human))	BDBM50396019 (4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-...) Show SMILES OC(=O)c1ccnc(c1)-c1cc(ccn1)C(=O)NCCc1ccccc1 Show InChI InChI=1S/C20H17N3O3/c24-19(23-9-6-14-4-2-1-3-5-14)15-7-10-21-17(12-15)18-13-16(20(25)26)8-11-22-18/h1-5,7-8,10-13H,6,9H2,(H,23,24)(H,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of JMJD2E catalytic domain by mass spectrophotometric analysis				Eur J Med Chem 56: 179-194 (2012) Article DOI: 10.1016/j.ejmech.2012.08.010 BindingDB Entry DOI: 10.7270/Q2TQ62NX
					More data for this Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5B(aa 1-604)ΔAP) (Homo sapiens (Human))	BDBM50396019 (4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-...) Show SMILES OC(=O)c1ccnc(c1)-c1cc(ccn1)C(=O)NCCc1ccccc1 Show InChI InChI=1S/C20H17N3O3/c24-19(23-9-6-14-4-2-1-3-5-14)15-7-10-21-17(12-15)18-13-16(20(25)26)8-11-22-18/h1-5,7-8,10-13H,6,9H2,(H,23,24)(H,25,26)	PDB GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a
Emory University					Assay Description ITC experiments were carried out at an enzyme [E] concentration of 25-50 μM with 0.25-1 mM compound [I] concentration in the KDM5 storage buffer...				Cell Chem Biol 23: 769-81 (2016) Article DOI: 10.1016/j.chembiol.2016.06.006 BindingDB Entry DOI: 10.7270/Q2BZ64VH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Lysine-specific demethylase 5A (KDM5A(aa 1-1090)-Flag) (Homo sapiens (Human))	BDBM50396019 (4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-...) Show SMILES OC(=O)c1ccnc(c1)-c1cc(ccn1)C(=O)NCCc1ccccc1 Show InChI InChI=1S/C20H17N3O3/c24-19(23-9-6-14-4-2-1-3-5-14)15-7-10-21-17(12-15)18-13-16(20(25)26)8-11-22-18/h1-5,7-8,10-13H,6,9H2,(H,23,24)(H,25,26)	PDB GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	7.2	25
Emory University					Assay Description Reactions were performed in 50 mM HEPES [pH 7.2 for KDM5 or pH 7.5 for KDM4A(1-350)] containing 0.01% BSA and 0.01% Tween-20. To each well, 3 μL...				Cell Chem Biol 23: 769-81 (2016) Article DOI: 10.1016/j.chembiol.2016.06.006 BindingDB Entry DOI: 10.7270/Q2BZ64VH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Lysine-specific demethylase 5B (Homo sapiens (Human))	BDBM50396019 (4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-...) Show SMILES OC(=O)c1ccnc(c1)-c1cc(ccn1)C(=O)NCCc1ccccc1 Show InChI InChI=1S/C20H17N3O3/c24-19(23-9-6-14-4-2-1-3-5-14)15-7-10-21-17(12-15)18-13-16(20(25)26)8-11-22-18/h1-5,7-8,10-13H,6,9H2,(H,23,24)(H,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	7.2	25
Emory University					Assay Description Reactions were performed in 50 mM HEPES [pH 7.2 for KDM5 or pH 7.5 for KDM4A(1-350)] containing 0.01% BSA and 0.01% Tween-20. To each well, 3 μL...				Cell Chem Biol 23: 769-81 (2016) Article DOI: 10.1016/j.chembiol.2016.06.006 BindingDB Entry DOI: 10.7270/Q2BZ64VH
					More data for this Ligand-Target Pair
Lysine-specific demethylase 5C (Homo sapiens (Human))	BDBM50396019 (4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-...) Show SMILES OC(=O)c1ccnc(c1)-c1cc(ccn1)C(=O)NCCc1ccccc1 Show InChI InChI=1S/C20H17N3O3/c24-19(23-9-6-14-4-2-1-3-5-14)15-7-10-21-17(12-15)18-13-16(20(25)26)8-11-22-18/h1-5,7-8,10-13H,6,9H2,(H,23,24)(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	129	n/a	n/a	n/a	n/a	7.2	25
Emory University					Assay Description Reactions were performed in 50 mM HEPES [pH 7.2 for KDM5 or pH 7.5 for KDM4A(1-350)] containing 0.01% BSA and 0.01% Tween-20. To each well, 3 μL...				Cell Chem Biol 23: 769-81 (2016) Article DOI: 10.1016/j.chembiol.2016.06.006 BindingDB Entry DOI: 10.7270/Q2BZ64VH
					More data for this Ligand-Target Pair
Lysine-specific demethylase 5A (KDM5A(aa 1-588)ΔAP) (Homo sapiens (Human))	BDBM50396019 (4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-...) Show SMILES OC(=O)c1ccnc(c1)-c1cc(ccn1)C(=O)NCCc1ccccc1 Show InChI InChI=1S/C20H17N3O3/c24-19(23-9-6-14-4-2-1-3-5-14)15-7-10-21-17(12-15)18-13-16(20(25)26)8-11-22-18/h1-5,7-8,10-13H,6,9H2,(H,23,24)(H,25,26)	PDB GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a
Emory University					Assay Description ITC experiments were carried out at an enzyme [E] concentration of 25-50 μM with 0.25-1 mM compound [I] concentration in the KDM5 storage buffer...				Cell Chem Biol 23: 769-81 (2016) Article DOI: 10.1016/j.chembiol.2016.06.006 BindingDB Entry DOI: 10.7270/Q2BZ64VH
					More data for this Ligand-Target Pair				3D Structure (crystal)