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BDBM749179

E3L039149
Internal ID: BDB039149
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039149/BDB039149.sdf
Basic Properties
Compound ID
E3L039149
Internal ID
BDB039149
Molecular formula
C27H33N3O2
Molecular weight
431.580000
Exact mass
431.257277
XLogP
5.8397
TPSA
47.3600
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
JLLXKHXPZHQXRS-LJQANCHMSA-N
SMILES
COC(=O)N1Cc2c(ccc3c2nc(C2CCCCC2)n3CCc2ccccc2)C[C@H]1C
Aliases
BDBM749179 (preferred) methyl (7R)-2-cyclohexyl-7-methyl-3-(2-phenylethyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate (source_name) BDBM749179 (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:BDBM749179 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749179 Open - 10.7270/Q25D8XFB
PubChem CID164806887 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1Cc2c(ccc3c2nc(C2CCCCC2)n3CCc2ccccc2)C[C@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039149/BDB039149.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039149/BDB039149.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039149/BDB039149.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039149/BDB039149.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039149/BDB039149.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749179 IC50 55 nM High DOI: 10.7270/Q25D8XFB 1