< Back to small molecule database

BDBM748981

E3L038951
Internal ID: BDB038951
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB038951/BDB038951.sdf
Basic Properties
Compound ID
E3L038951
Internal ID
BDB038951
Molecular formula
C27H31N3O4
Molecular weight
461.562000
Exact mass
461.231456
XLogP
5.0769
TPSA
84.6600
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
ONTVGASEWDXJFE-NRFANRHFSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(C4CCCC4)n3C[C@H](CC(=O)O)c3ccccc3)c2C1
Aliases
BDBM748981 (preferred) (3S)-4-[2-cyclopentyl-8-(methoxycarbonyl)-6H,7H,9H-imidazo[4,5-h]isoquinolin-3-yl]-3-phenylbutanoic acid (source_name) BDBM748981 (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:BDBM748981 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748981 Open - 10.7270/Q25D8XFB
PubChem CID164806983 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc(C4CCCC4)n3C[C@H](CC(=O)O)c3ccccc3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038951/BDB038951.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038951/BDB038951.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038951/BDB038951.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038951/BDB038951.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038951/BDB038951.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM748981 IC50 5.5 nM Very high DOI: 10.7270/Q25D8XFB 1