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BDBM608071

E3L030240
Internal ID: BDB030240
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB030240/BDB030240.sdf
Basic Properties
Compound ID
E3L030240
Internal ID
BDB030240
Molecular formula
C18H24N4O2
Molecular weight
328.416000
Exact mass
328.189926
XLogP
2.2650
TPSA
59.7200
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
24 / 5
Activity summary
IC50 unknown 30.00000000 nM
2 activity record(s) imported
InChIKey
WMJCYAIGKJYBIT-JYAVWHMHSA-N
SMILES
CC1(C)CC([C@H]2[C@@H]3CN(C(=O)c4cn(C5(C)CC5)cn4)C[C@@H]32)=NO1
Aliases
BDBM608071 (preferred) BDBM608071 (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:BDBM608071 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM608071 Open - 10.7270/Q2QJ7NC3; 10.7270/Q2639TWH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC([C@H]2[C@@H]3CN(C(=O)c4cn(C5(C)CC5)cn4)C[C@@H]32)=NO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030240/BDB030240.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030240/BDB030240.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030240/BDB030240.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030240/BDB030240.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030240/BDB030240.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM608071 IC50 30 nM High DOI: 10.7270/Q2QJ7NC3 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM608071 IC50 30 nM High DOI: 10.7270/Q2639TWH 1