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BDBM480650

E3L020580
Internal ID: BDB020580
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020580/BDB020580.sdf
Basic Properties
Compound ID
E3L020580
Internal ID
BDB020580
Molecular formula
C23H20F2N6O3
Molecular weight
466.448000
Exact mass
466.156495
XLogP
3.7896
TPSA
109.9100
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 5399.00000000 nM
1 activity record(s) imported
InChIKey
PSFDBOWKEFILAQ-SNVBAGLBSA-N
SMILES
C[C@@H]1C(=O)N(C)Cc2c(-c3cccc4nc(-c5noc(=O)[nH]5)c(C(F)F)cc34)nc(C3CC3)n21
Aliases
BDBM480650 (preferred) 3-[5-[(5R)-3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl]-3-(difluoromethyl)quinolin-2-yl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM480650 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM480650 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM480650 Open - 10.7270/Q2H41VJJ
PubChem CID139571075 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1C(=O)N(C)Cc2c(-c3cccc4nc(-c5noc(=O)[nH]5)c(C(F)F)cc34)nc(C3CC3)n21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020580/BDB020580.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020580/BDB020580.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020580/BDB020580.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020580/BDB020580.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020580/BDB020580.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM480650 IC50 5399 nM Low DOI: 10.7270/Q2H41VJJ 1