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BDBM264021

E3L012350
Internal ID: BDB012350
Activity data available Local docking-ready structure
Dock with P29375 Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB012350/BDB012350.sdf
Basic Properties
Compound ID
E3L012350
Internal ID
BDB012350
Molecular formula
C23H18ClN3O4
Molecular weight
435.867000
Exact mass
435.098584
XLogP
4.7769
TPSA
86.4700
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 32.00000000 nM
4 activity record(s) imported
InChIKey
NNMOCDJHJWOBLY-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCc2ccccc2)c1
Aliases
BDBM264021 (preferred) 2-[5-[(4-Chloro-2-phenylmethoxyphenyl)methoxy] pyrazol-1-yl]pyridine-4-carboxylic acid (source_name) BDBM264021 (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:BDBM264021 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:BDBM264021 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264021 Open - 10.7270/Q29Z9762; 10.1016/j.bmcl.2018.03.083 PMID: 29627262
PubChem CID90205426 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCc2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012350/BDB012350.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012350/BDB012350.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012350/BDB012350.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012350/BDB012350.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012350/BDB012350.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM264021 IC50 550 nM Moderate DOI: 10.7270/Q29Z9762 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264021 IC50 32 nM High DOI: 10.1016/j.bmcl.2018.03.083
PMID: 29627262 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264021 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264021 EC50 800 nM Moderate DOI: 10.1016/j.bmcl.2018.03.083
PMID: 29627262 		1