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BDBM375615

E3L016774
Internal ID: BDB016774
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB016774/BDB016774.sdf
Basic Properties
Compound ID
E3L016774
Internal ID
BDB016774
Molecular formula
C20H19FN6O
Molecular weight
378.411000
Exact mass
378.160437
XLogP
2.2918
TPSA
86.8400
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
QXPNFUDMDNCVJO-UHFFFAOYSA-N
SMILES
CN(CCc1cnn(-c2cc(C(=O)NC#N)ccn2)c1)Cc1ccc(F)cc1
Aliases
BDBM375615 (preferred) N-cyano-2-[4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]pyrazol-1-yl]pyridine-4-carboxamide (source_name) BDBM375615 (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:BDBM375615 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375615 Open - 10.7270/Q29Z9762
PubChem CID86725667 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCc1cnn(-c2cc(C(=O)NC#N)ccn2)c1)Cc1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016774/BDB016774.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016774/BDB016774.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016774/BDB016774.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016774/BDB016774.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016774/BDB016774.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM375615 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1