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BDBM264060

E3L012388
Internal ID: BDB012388
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012388/BDB012388.sdf
Basic Properties
Compound ID
E3L012388
Internal ID
BDB012388
Molecular formula
C17H14IN3O4
Molecular weight
451.220000
Exact mass
451.002904
XLogP
3.1577
TPSA
86.4700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
DNNQPECTYYGIPO-UHFFFAOYSA-N
SMILES
COc1cc(I)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
Aliases
BDBM264060 (preferred) 2-[5-[(4-Iodo-2-methoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (source_name) BDBM264060 (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:BDBM264060 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264060 Open - 10.7270/Q29Z9762
PubChem CID90205686 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(I)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012388/BDB012388.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012388/BDB012388.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012388/BDB012388.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012388/BDB012388.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012388/BDB012388.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264060 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1