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BDBM380655

E3L016811
Internal ID: BDB016811
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016811/BDB016811.sdf
Basic Properties
Compound ID
E3L016811
Internal ID
BDB016811
Molecular formula
C24H23ClN6O2
Molecular weight
462.941000
Exact mass
462.157102
XLogP
3.7138
TPSA
77.9500
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 3400.00000000 nM
1 activity record(s) imported
InChIKey
SUIIIOQGACLJMI-UHFFFAOYSA-N
SMILES
CCn1c(-c2ccnn2C)nc2c1C(=O)N(c1cc(C)c(=O)n(C)c1)C2c1ccc(Cl)cc1
Aliases
BDBM380655 (preferred) 6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-3-ethyl-2-(1-methyl-1H-pyrazol-5-yl)-5,6-dihydropyrrolo[3,4-d]imidazol-4(3H)-one (source_name) BDBM380655 (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:BDBM380655 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380655 Open - 10.7270/Q2TM7DFQ
PubChem CID86567711 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(-c2ccnn2C)nc2c1C(=O)N(c1cc(C)c(=O)n(C)c1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016811/BDB016811.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016811/BDB016811.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016811/BDB016811.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016811/BDB016811.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016811/BDB016811.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380655 IC50 3400 nM Low DOI: 10.7270/Q2TM7DFQ 1