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BDBM50158695

E3L047072
Internal ID: BDB047072
Activity data available Local docking-ready structure
Dock with P29375 Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB047072/BDB047072.sdf
Basic Properties
Compound ID
E3L047072
Internal ID
BDB047072
Molecular formula
C20H19N3O3
Molecular weight
349.390000
Exact mass
349.142641
XLogP
3.6361
TPSA
77.2400
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 100.00000000 nM
5 activity record(s) imported
InChIKey
MWJQMQXBUJYTHO-UHFFFAOYSA-N
SMILES
Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(OCC2CC2)cc1
Aliases
BDBM50158695 (preferred) 2-[5-[4-(Cyclopropylmethoxy)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid (source_name) BDBM50158695 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50158695 medium
; target=Lysine-specific demethylase 5A
Q8NHM5 KDM2B;CXXC2;FBL10;FBXL10;JHDM1B;NDY1;PCCX2
Lysine-specific demethylase 2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50158695 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50158695 Open - 10.7270/Q2DF6THR; 10.1021/acs.jmedchem.5b01758 PMID: 26710088
PubChem CID90407841 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(OCC2CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047072/BDB047072.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047072/BDB047072.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047072/BDB047072.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047072/BDB047072.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047072/BDB047072.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM50158695 IC50 100 nM High DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM50158695 IC50 550 nM Moderate DOI: 10.7270/Q2DF6THR 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158695 IC50 1000 nM Moderate DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158695 IC50 <100 nM High DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158695 IC50 <100 nM High DOI: 10.7270/Q2DF6THR 1