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BDBM749288

E3L039258
Internal ID: BDB039258
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039258/BDB039258.sdf
Basic Properties
Compound ID
E3L039258
Internal ID
BDB039258
Molecular formula
C23H25N3O4S
Molecular weight
439.537000
Exact mass
439.156577
XLogP
2.9155
TPSA
81.5000
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
ASWZTLBYCSVQOJ-UHFFFAOYSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(C4CS(=O)(=O)C4)n3CCc3ccccc3)c2C1
Aliases
BDBM749288 (preferred) methyl 2-(1,1-dioxothietan-3-yl)-3-(2-phenylethyl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate (source_name) BDBM749288 (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:BDBM749288 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749288 Open - 10.7270/Q25D8XFB
PubChem CID164806831 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc(C4CS(=O)(=O)C4)n3CCc3ccccc3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039258/BDB039258.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039258/BDB039258.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039258/BDB039258.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039258/BDB039258.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039258/BDB039258.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749288 IC50 550 nM Moderate DOI: 10.7270/Q25D8XFB 1