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BDBM749066

E3L039036
Internal ID: BDB039036
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039036/BDB039036.sdf
Basic Properties
Compound ID
E3L039036
Internal ID
BDB039036
Molecular formula
C27H29N3O4
Molecular weight
459.546000
Exact mass
459.215806
XLogP
4.4708
TPSA
84.6600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 7
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
QVKGDIXOAJBUQA-LIOIGVJHSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(C45CC(C(=O)O)(C4)C5)n3[C@@H](C)Cc3ccccc3)c2C1
Aliases
BDBM749066 (preferred) 3-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (source_name) BDBM749066 (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:BDBM749066 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749066 Open - 10.7270/Q25D8XFB
PubChem CID164806868 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc(C45CC(C(=O)O)(C4)C5)n3[C@@H](C)Cc3ccccc3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039036/BDB039036.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039036/BDB039036.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039036/BDB039036.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039036/BDB039036.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039036/BDB039036.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749066 IC50 5.5 nM Very high DOI: 10.7270/Q25D8XFB 1