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BDBM50158801

E3L047078
Internal ID: BDB047078
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB047078/BDB047078.sdf
Basic Properties
Compound ID
E3L047078
Internal ID
BDB047078
Molecular formula
C13H11N5O2
Molecular weight
269.264000
Exact mass
269.091275
XLogP
1.8051
TPSA
92.9300
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 100.00000000 nM
2 activity record(s) imported
InChIKey
ZNABVSMDKOBVOS-UHFFFAOYSA-N
SMILES
Cn1nc(Nc2cnccc2C(=O)O)c2cccnc21
Aliases
BDBM50158801 (preferred) 3-[(1-Methylpyrazolo[5,4-b]pyridin-3-yl)amino]pyridine-4-carboxylic acid (source_name) BDBM50158801 (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:BDBM50158801 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50158801 Open - 10.1021/acs.jmedchem.5b01758 PMID: 26710088
PubChem CID90225370 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(Nc2cnccc2C(=O)O)c2cccnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047078/BDB047078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047078/BDB047078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047078/BDB047078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047078/BDB047078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047078/BDB047078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158801 IC50 100 nM High DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158801 IC50 <100 nM High DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1