< Back to small molecule database

BDBM615665

E3L030633
Internal ID: BDB030633
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB030633/BDB030633.sdf
Basic Properties
Compound ID
E3L030633
Internal ID
BDB030633
Molecular formula
C18H20N6O
Molecular weight
336.399000
Exact mass
336.169859
XLogP
2.0614
TPSA
79.1800
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 5
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
FQUWGCSBYSBXEN-ATCWAGBWSA-N
SMILES
CC(C)c1cc(C(=O)N2C[C@@H]3[C@H](C2)[C@H]3c2nnn3ccccc23)n[nH]1
Aliases
BDBM615665 (preferred) BDBM615665 (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:BDBM615665 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM615665 Open - 10.7270/Q2639TWH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cc(C(=O)N2C[C@@H]3[C@H](C2)[C@H]3c2nnn3ccccc23)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030633/BDB030633.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030633/BDB030633.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030633/BDB030633.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030633/BDB030633.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030633/BDB030633.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM615665 IC50 40 nM High DOI: 10.7270/Q2639TWH 1