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BDBM615670

E3L030638
Internal ID: BDB030638
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB030638/BDB030638.sdf
Basic Properties
Compound ID
E3L030638
Internal ID
BDB030638
Molecular formula
C18H28N4O2
Molecular weight
332.448000
Exact mass
332.221226
XLogP
2.1559
TPSA
78.0900
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
CAHHCIKCQPEOLD-FVGIMDHTSA-N
SMILES
CC(C)c1cc(C(=O)N2C[C@@H]3[C@H](C2)[C@@]3(C)C(=O)NC(C)(C)C)n[nH]1
Aliases
BDBM615670 (preferred) BDBM615670 (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:BDBM615670 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM615670 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@@]3(C)C(=O)NC(C)(C)C)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030638/BDB030638.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030638/BDB030638.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030638/BDB030638.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030638/BDB030638.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030638/BDB030638.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM615670 IC50 90 nM High DOI: 10.7270/Q2639TWH 1