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BDBM615630

E3L030604
Internal ID: BDB030604
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB030604/BDB030604.sdf
Basic Properties
Compound ID
E3L030604
Internal ID
BDB030604
Molecular formula
C23H25N5O2
Molecular weight
403.486000
Exact mass
403.200825
XLogP
3.2370
TPSA
83.5100
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 400.00000000 nM
1 activity record(s) imported
InChIKey
ZWKRPZNMZJSQNE-MUMXORNYSA-N
SMILES
C[C@@H](c1ccccc1C#N)n1cnc(C(=O)N2C[C@@H]3[C@H](C2)[C@H]3C2=NOC(C)(C)C2)c1
Aliases
BDBM615630 (preferred) BDBM615630 (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:BDBM615630 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM615630 Open - 10.7270/Q2639TWH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](c1ccccc1C#N)n1cnc(C(=O)N2C[C@@H]3[C@H](C2)[C@H]3C2=NOC(C)(C)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030604/BDB030604.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030604/BDB030604.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030604/BDB030604.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030604/BDB030604.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030604/BDB030604.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM615630 IC50 400 nM Moderate DOI: 10.7270/Q2639TWH 1