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BDBM749274

E3L039244
Internal ID: BDB039244
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039244/BDB039244.sdf
Basic Properties
Compound ID
E3L039244
Internal ID
BDB039244
Molecular formula
C26H31N3O2
Molecular weight
417.553000
Exact mass
417.241627
XLogP
5.6453
TPSA
47.3600
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
HJTPBFADZLQUJX-UHFFFAOYSA-N
SMILES
COC(=O)N1Cc2c(ccc3c2nc(C2CCCCC2)n3Cc2ccccc2)CC1C
Aliases
BDBM749274 (preferred) methyl 3-benzyl-2-cyclohexyl-7-methyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate (source_name) BDBM749274 (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:BDBM749274 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749274 Open - 10.7270/Q25D8XFB
PubChem CID155133128 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1Cc2c(ccc3c2nc(C2CCCCC2)n3Cc2ccccc2)CC1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039244/BDB039244.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039244/BDB039244.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039244/BDB039244.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039244/BDB039244.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039244/BDB039244.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749274 IC50 550 nM Moderate DOI: 10.7270/Q25D8XFB 1