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BDBM615638

E3L030610
Internal ID: BDB030610
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB030610/BDB030610.sdf
Basic Properties
Compound ID
E3L030610
Internal ID
BDB030610
Molecular formula
C17H25N5O2
Molecular weight
331.420000
Exact mass
331.200825
XLogP
1.7936
TPSA
62.9600
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
KPTGVIIQAARMAH-IMRBUKKESA-N
SMILES
CC(C)n1cnc(C(=O)N2C[C@@H]3[C@H](C2)[C@H]3C2=NOC(C)(C)N2C)c1
Aliases
BDBM615638 (preferred) BDBM615638 (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:BDBM615638 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM615638 Open - 10.7270/Q2639TWH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1cnc(C(=O)N2C[C@@H]3[C@H](C2)[C@H]3C2=NOC(C)(C)N2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030610/BDB030610.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030610/BDB030610.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030610/BDB030610.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030610/BDB030610.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030610/BDB030610.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM615638 IC50 20 nM High DOI: 10.7270/Q2639TWH 1