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BDBM749008

E3L038978
Internal ID: BDB038978
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB038978/BDB038978.sdf
Basic Properties
Compound ID
E3L038978
Internal ID
BDB038978
Molecular formula
C26H29N3O5
Molecular weight
463.534000
Exact mass
463.210721
XLogP
3.9232
TPSA
93.8900
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
RJGIEZKMGQWSCM-PZJWPPBQSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc([C@H]4CCCOC4)n3C[C@@H](C(=O)O)c3ccccc3)c2C1
Aliases
BDBM749008 (preferred) (2S)-3-[8-methoxycarbonyl-2-[(3R)-oxan-3-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl]-2-phenylpropanoic acid (source_name) BDBM749008 (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:BDBM749008 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749008 Open - 10.7270/Q25D8XFB
PubChem CID164806774 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc([C@H]4CCCOC4)n3C[C@@H](C(=O)O)c3ccccc3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038978/BDB038978.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038978/BDB038978.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038978/BDB038978.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038978/BDB038978.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038978/BDB038978.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749008 IC50 5.5 nM Very high DOI: 10.7270/Q25D8XFB 1