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BDBM615669

E3L030637
Internal ID: BDB030637
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB030637/BDB030637.sdf
Basic Properties
Compound ID
E3L030637
Internal ID
BDB030637
Molecular formula
C18H22N4O2
Molecular weight
326.400000
Exact mass
326.174276
XLogP
2.3041
TPSA
70.5800
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 6
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
QOPDDFLFASZUIC-PBKGOJFUSA-N
SMILES
C[C@]1(C2=NOC3(CC3)C2)[C@@H]2CN(C(=O)c3cc(C4CC4)[nH]n3)C[C@@H]21
Aliases
BDBM615669 (preferred) BDBM615669 (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:BDBM615669 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM615669 Open - 10.7270/Q2639TWH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]1(C2=NOC3(CC3)C2)[C@@H]2CN(C(=O)c3cc(C4CC4)[nH]n3)C[C@@H]21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030637/BDB030637.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030637/BDB030637.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030637/BDB030637.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030637/BDB030637.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030637/BDB030637.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM615669 IC50 20 nM High DOI: 10.7270/Q2639TWH 1