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BDBM749075

E3L039045
Internal ID: BDB039045
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039045/BDB039045.sdf
Basic Properties
Compound ID
E3L039045
Internal ID
BDB039045
Molecular formula
C26H27N3O4
Molecular weight
445.519000
Exact mass
445.200156
XLogP
4.0807
TPSA
84.6600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 7
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
CUTRWHXKWVJSQU-QHCLSJTCSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(C45CC(C4)C5)n3C[C@H](C(=O)O)c3ccccc3)c2C1
Aliases
BDBM749075 (preferred) (2R)-3-[2-(1-bicyclo[1.1.1]pentanyl)-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl]-2-phenylpropanoic acid (source_name) BDBM749075 (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:BDBM749075 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749075 Open - 10.7270/Q25D8XFB
PubChem CID164806888 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc(C45CC(C4)C5)n3C[C@H](C(=O)O)c3ccccc3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039045/BDB039045.sdf RDKit 3D generation failed; generated from canonical SMILES by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039045/BDB039045.mol2 RDKit 3D generation failed; generated from canonical SMILES by Open Babel fallback
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039045/BDB039045.pdbqt RDKit 3D generation failed; generated from canonical SMILES by Open Babel fallback
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039045/BDB039045.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039045/BDB039045.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749075 IC50 5.5 nM Very high DOI: 10.7270/Q25D8XFB 1