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BDBM749141

E3L039111
Internal ID: BDB039111
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039111/BDB039111.sdf
Basic Properties
Compound ID
E3L039111
Internal ID
BDB039111
Molecular formula
C28H32FN3O5
Molecular weight
509.578000
Exact mass
509.232599
XLogP
5.2246
TPSA
93.8900
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
DDYCFEBJCZYHHQ-HSZRJFAPSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(C4CCCCC4)n3C[C@@H](C(=O)O)c3cc(F)cc(OC)c3)c2C1
Aliases
BDBM749141 (preferred) (3R)-4-[2-cyclohexyl-8-(methoxycarbonyl)-3H,6H,7H,8H, 9H-imidazo[4,5-h]isoquinolin-3-yl]-3-(3-fluoro-5-methoxyphenyl) butanoic acid (source_name) BDBM749141 (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:BDBM749141 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749141 Open - 10.7270/Q25D8XFB
PubChem CID164806953 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc(C4CCCCC4)n3C[C@@H](C(=O)O)c3cc(F)cc(OC)c3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039111/BDB039111.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039111/BDB039111.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039111/BDB039111.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039111/BDB039111.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039111/BDB039111.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749141 IC50 55 nM High DOI: 10.7270/Q25D8XFB 1