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BDBM749131

E3L039101
Internal ID: BDB039101
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039101/BDB039101.sdf
Basic Properties
Compound ID
E3L039101
Internal ID
BDB039101
Molecular formula
C30H31N3O5
Molecular weight
513.594000
Exact mass
513.226371
XLogP
4.9236
TPSA
104.8900
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
WOENPHKZUBAEGO-ADSBAMQRSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(-c4cccc([C@](C)(O)C(=O)O)c4)n3[C@@H](C)Cc3ccccc3)c2C1
Aliases
BDBM749131 (preferred) (2S)-2-hydroxy-2-[3-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]phenyl]propanoic acid (source_name) BDBM749131 (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:BDBM749131 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749131 Open - 10.7270/Q25D8XFB
PubChem CID164806946 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc(-c4cccc([C@](C)(O)C(=O)O)c4)n3[C@@H](C)Cc3ccccc3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039101/BDB039101.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039101/BDB039101.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039101/BDB039101.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039101/BDB039101.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039101/BDB039101.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749131 IC50 55 nM High DOI: 10.7270/Q25D8XFB 1