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BDBM50609278

E3L063021
Internal ID: BDB063021
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB063021/BDB063021.sdf
Basic Properties
Compound ID
E3L063021
Internal ID
BDB063021
Molecular formula
C25H33N5O
Molecular weight
419.573000
Exact mass
419.268511
XLogP
5.0869
TPSA
77.1900
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 4.40000000 nM
1 activity record(s) imported
InChIKey
UKXVHLNXXTWGHG-UHFFFAOYSA-N
SMILES
CCCCCCCN(C)Cc1ccc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cc1
Aliases
BDBM50609278 (preferred) BDBM50609278 (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:BDBM50609278 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50609278 Open - 10.7270/Q2N01BRW PMID: 34555614
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCN(C)Cc1ccc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063021/BDB063021.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063021/BDB063021.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063021/BDB063021.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063021/BDB063021.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063021/BDB063021.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50609278 IC50 4.4 nM Very high DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1