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BDBM749189

E3L039159
Internal ID: BDB039159
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039159/BDB039159.sdf
Basic Properties
Compound ID
E3L039159
Internal ID
BDB039159
Molecular formula
C28H33N3O5
Molecular weight
491.588000
Exact mass
491.242021
XLogP
5.1580
TPSA
93.8900
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
VZQAMSXGBIKALA-UHFFFAOYSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(C4CCCCC4)n3CCc3ccc(OC)c(C(=O)O)c3)c2C1
Aliases
BDBM749189 (preferred) 5-[2-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)ethyl]-2-methoxybenzoic acid (source_name) BDBM749189 (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:BDBM749189 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749189 Open - 10.7270/Q25D8XFB
PubChem CID164806767 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc(C4CCCCC4)n3CCc3ccc(OC)c(C(=O)O)c3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039159/BDB039159.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039159/BDB039159.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039159/BDB039159.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039159/BDB039159.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039159/BDB039159.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749189 IC50 55 nM High DOI: 10.7270/Q25D8XFB 1