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BDBM608073

E3L030242
Internal ID: BDB030242
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB030242/BDB030242.sdf
Basic Properties
Compound ID
E3L030242
Internal ID
BDB030242
Molecular formula
C17H20N4O2
Molecular weight
312.373000
Exact mass
312.158626
XLogP
1.8449
TPSA
59.7200
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
23 / 6
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
QKJRBVBERXPPIX-JYAVWHMHSA-N
SMILES
O=C(c1cn(C2CC2)cn1)N1C[C@@H]2[C@H](C1)[C@H]2C1=NOC2(CC2)C1
Aliases
BDBM608073 (preferred) BDBM608073 (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:BDBM608073 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM608073 Open - 10.7270/Q2QJ7NC3; 10.7270/Q2639TWH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cn(C2CC2)cn1)N1C[C@@H]2[C@H](C1)[C@H]2C1=NOC2(CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030242/BDB030242.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030242/BDB030242.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030242/BDB030242.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030242/BDB030242.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030242/BDB030242.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM608073 IC50 20 nM High DOI: 10.7270/Q2639TWH 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM608073 IC50 20 nM High DOI: 10.7270/Q2QJ7NC3 1