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BDBM748979

E3L038949
Internal ID: BDB038949
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB038949/BDB038949.sdf
Basic Properties
Compound ID
E3L038949
Internal ID
BDB038949
Molecular formula
C28H31ClFN3O5
Molecular weight
544.023000
Exact mass
543.193627
XLogP
5.8780
TPSA
93.8900
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
SANQZKUGGNGLAP-FQEVSTJZSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(C4CCCCC4)n3C[C@H](C(=O)O)c3cc(F)c(Cl)cc3OC)c2C1
Aliases
BDBM748979 (preferred) (2S)-2-(4-chloro-5-fluoro-2-methoxyphenyl)-3-[2-cyclohexyl-8-(methoxycarbonyl)-3H,6H,7H,8H, 9H-imidazo[4,5-h]isoquinolin-3-yl]propanoic acid (source_name) BDBM748979 (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:BDBM748979 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748979 Open - 10.7270/Q25D8XFB
PubChem CID164806880 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)c(Cl)cc3OC)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038949/BDB038949.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038949/BDB038949.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038949/BDB038949.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038949/BDB038949.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038949/BDB038949.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM748979 IC50 5.5 nM Very high DOI: 10.7270/Q25D8XFB 1