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BDBM50158803

E3L047079
Internal ID: BDB047079
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB047079/BDB047079.sdf
Basic Properties
Compound ID
E3L047079
Internal ID
BDB047079
Molecular formula
C18H17FN6O
Molecular weight
352.373000
Exact mass
352.144787
XLogP
3.1809
TPSA
95.6300
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
HHHITATYTCPWBZ-UHFFFAOYSA-N
SMILES
CC(C)Cn1nc(Nc2cnccc2C(=O)NC#N)c2cc(F)ccc21
Aliases
BDBM50158803 (preferred) N-cyano-3-[[5-fluoro-1-(2-methylpropyl)indazol-3-yl]amino]pyridine-4-carboxamide (source_name) BDBM50158803 (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:BDBM50158803 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50158803 Open - 10.7270/Q2571FBT; 10.1021/acs.jmedchem.5b01758 PMID: 26710088
PubChem CID90216982 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Cn1nc(Nc2cnccc2C(=O)NC#N)c2cc(F)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047079/BDB047079.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047079/BDB047079.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047079/BDB047079.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047079/BDB047079.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047079/BDB047079.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158803 IC50 <100 nM High DOI: 10.7270/Q2571FBT 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158803 IC50 <100 nM High DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1