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BDBM263991

E3L012322
Internal ID: BDB012322
Activity data available Local docking-ready structure
Dock with P29375 Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB012322/BDB012322.sdf
Basic Properties
Compound ID
E3L012322
Internal ID
BDB012322
Molecular formula
C18H17N3O3
Molecular weight
323.352000
Exact mass
323.126991
XLogP
3.1069
TPSA
77.2400
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 44.00000000 nM
4 activity record(s) imported
InChIKey
MKBWAOCGFREQKS-UHFFFAOYSA-N
SMILES
CCc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1
Aliases
BDBM263991 (preferred) 2-{5-[(4-ethylbenzyl)oxy]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid (source_name) BDBM263991 (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:BDBM263991 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:BDBM263991 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM263991 Open - 10.7270/Q29Z9762; 10.1016/j.bmcl.2018.03.083 PMID: 29627262
PubChem CID90205291 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012322/BDB012322.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012322/BDB012322.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012322/BDB012322.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012322/BDB012322.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012322/BDB012322.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM263991 IC50 5500 nM Low DOI: 10.7270/Q29Z9762 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM263991 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM263991 IC50 44 nM High DOI: 10.1016/j.bmcl.2018.03.083
PMID: 29627262 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM263991 EC50 1300 nM Low DOI: 10.1016/j.bmcl.2018.03.083
PMID: 29627262 		1