< Back to small molecule database

BDBM749231

E3L039201
Internal ID: BDB039201
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039201/BDB039201.sdf
Basic Properties
Compound ID
E3L039201
Internal ID
BDB039201
Molecular formula
C29H35N3O4
Molecular weight
489.616000
Exact mass
489.262757
XLogP
5.6313
TPSA
84.6600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
OMEDOLGHJLJGLO-UEVCKROQSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc([C@@H]4CCC[C@@H](C(=O)O)C4)n3[C@H](C)Cc3ccccc3C)c2C1
Aliases
BDBM749231 (preferred) (1R,3R)-3-[8-(methoxycarbonyl)-3-[(2R)-1-(2-methylphenyl) propan-2-yl]-3H,6H,7H,8H,9H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid (source_name) BDBM749231 (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:BDBM749231 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749231 Open - 10.7270/Q25D8XFB
PubChem CID164806895 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc([C@@H]4CCC[C@@H](C(=O)O)C4)n3[C@H](C)Cc3ccccc3C)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039201/BDB039201.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039201/BDB039201.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039201/BDB039201.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039201/BDB039201.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039201/BDB039201.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749231 IC50 55 nM High DOI: 10.7270/Q25D8XFB 1