< Back to small molecule database

BDBM615668

E3L030636
Internal ID: BDB030636
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB030636/BDB030636.sdf
Basic Properties
Compound ID
E3L030636
Internal ID
BDB030636
Molecular formula
C18H26N4O2
Molecular weight
330.432000
Exact mass
330.205576
XLogP
1.8620
TPSA
69.3000
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
XAMIISPKWLOZMY-JYAVWHMHSA-N
SMILES
CC(C)c1cc(C(=O)N2C[C@@H]3[C@H](C2)[C@H]3C(=O)N(C)C2(C)CC2)n[nH]1
Aliases
BDBM615668 (preferred) BDBM615668 (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:BDBM615668 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM615668 Open - 10.7270/Q2639TWH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cc(C(=O)N2C[C@@H]3[C@H](C2)[C@H]3C(=O)N(C)C2(C)CC2)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030636/BDB030636.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030636/BDB030636.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030636/BDB030636.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030636/BDB030636.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030636/BDB030636.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM615668 IC50 800 nM Moderate DOI: 10.7270/Q2639TWH 1