< Back to small molecule database

BDBM748969

E3L038939
Internal ID: BDB038939
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB038939/BDB038939.sdf
Basic Properties
Compound ID
E3L038939
Internal ID
BDB038939
Molecular formula
C28H34N4O5S
Molecular weight
538.670000
Exact mass
538.224991
XLogP
4.0681
TPSA
110.6000
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
ONNBEYJQUFVDJF-HSZRJFAPSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(C4CCCCC4)n3C[C@@H](C(=O)NS(C)(=O)=O)c3ccccc3)c2C1
Aliases
BDBM748969 (preferred) methyl 2-cyclohexyl-3-[(2R)-2-(methanesulfon-ylcarbamoyl)-2-phenylethyl]-3H,6H,7H,8H, 9H-imidazo[4,5-h]isoquinoline-8-carboxylate (source_name) BDBM748969 (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:BDBM748969 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748969 Open - 10.7270/Q25D8XFB
PubChem CID155697563 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)NS(C)(=O)=O)c3ccccc3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038939/BDB038939.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038939/BDB038939.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038939/BDB038939.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038939/BDB038939.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038939/BDB038939.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM748969 IC50 5.5 nM Very high DOI: 10.7270/Q25D8XFB 1