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BDBM263985

E3L012317
Internal ID: BDB012317
Activity data available Local docking-ready structure
Dock with P29375 Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB012317/BDB012317.sdf
Basic Properties
Compound ID
E3L012317
Internal ID
BDB012317
Molecular formula
C18H15N5O3
Molecular weight
349.350000
Exact mass
349.117489
XLogP
2.4312
TPSA
95.0600
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
ORNNBJNBTNAYBS-UHFFFAOYSA-N
SMILES
Cn1ncc2ccc(COc3ccnn3-c3cc(C(=O)O)ccn3)cc21
Aliases
BDBM263985 (preferred) 2-[5-[(1-Methylindazol-6-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (source_name) BDBM263985 (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:BDBM263985 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:BDBM263985 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM263985 Open - 10.7270/Q29Z9762
PubChem CID90205490 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc2ccc(COc3ccnn3-c3cc(C(=O)O)ccn3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012317/BDB012317.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012317/BDB012317.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012317/BDB012317.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012317/BDB012317.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012317/BDB012317.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM263985 IC50 550 nM Moderate DOI: 10.7270/Q29Z9762 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM263985 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1