< Back to small molecule database

US10206931, Example 102

E3L016225
Internal ID: BDB016225
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016225/BDB016225.sdf
Basic Properties
Compound ID
E3L016225
Internal ID
BDB016225
Molecular formula
C19H19NO3
Molecular weight
309.365000
Exact mass
309.136493
XLogP
3.8662
TPSA
47.5600
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 548.00000000 nM
1 activity record(s) imported
InChIKey
ZJGJREFJIOIIIU-GFCCVEGCSA-N
SMILES
C=C(c1ccc(OC)cc1)c1cccc2c1O[C@H](C)CC(=O)N2
Aliases
BDBM349295 (preferred) US10206931, Example 102 (source_name) BDBM349295 (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:BDBM349295 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349295 Open - 10.7270/Q2GM89FR
PubChem CID121278042 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(c1ccc(OC)cc1)c1cccc2c1O[C@H](C)CC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016225/BDB016225.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016225/BDB016225.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016225/BDB016225.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016225/BDB016225.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016225/BDB016225.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349295 IC50 548 nM Moderate DOI: 10.7270/Q2GM89FR 1