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BDBM615657

E3L030625
Internal ID: BDB030625
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB030625/BDB030625.sdf
Basic Properties
Compound ID
E3L030625
Internal ID
BDB030625
Molecular formula
C16H20N4O2
Molecular weight
300.362000
Exact mass
300.158626
XLogP
2.3151
TPSA
75.0200
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
LUJXOVMHWKSELP-HBYGRHMLSA-N
SMILES
Cc1cc([C@H]2[C@@H]3CN(C(=O)c4cc(C(C)C)[nH]n4)C[C@@H]32)no1
Aliases
BDBM615657 (preferred) BDBM615657 (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:BDBM615657 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM615657 Open - 10.7270/Q2639TWH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc([C@H]2[C@@H]3CN(C(=O)c4cc(C(C)C)[nH]n4)C[C@@H]32)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030625/BDB030625.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030625/BDB030625.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030625/BDB030625.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030625/BDB030625.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030625/BDB030625.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM615657 IC50 200 nM Moderate DOI: 10.7270/Q2639TWH 1