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BDBM608067

E3L030236
Internal ID: BDB030236
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB030236/BDB030236.sdf
Basic Properties
Compound ID
E3L030236
Internal ID
BDB030236
Molecular formula
C18H26N4O2
Molecular weight
330.432000
Exact mass
330.205576
XLogP
2.7270
TPSA
59.7200
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 60.00000000 nM
2 activity record(s) imported
InChIKey
PEFVASHQMQLWDE-BCUIYNNISA-N
SMILES
CC[C@H](C)n1cnc(C(=O)N2C[C@@H]3[C@H](C2)[C@H]3C2=NOC(C)(C)C2)c1
Aliases
BDBM608067 (preferred) BDBM608067 (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:BDBM608067 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM608067 Open - 10.7270/Q2QJ7NC3; 10.7270/Q2639TWH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)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/BDB030236/BDB030236.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030236/BDB030236.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030236/BDB030236.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030236/BDB030236.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030236/BDB030236.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM608067 IC50 60 nM High DOI: 10.7270/Q2639TWH 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM608067 IC50 60 nM High DOI: 10.7270/Q2QJ7NC3 1