< Back to small molecule database

US10206931, Example 215

E3L016329
Internal ID: BDB016329
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016329/BDB016329.sdf
Basic Properties
Compound ID
E3L016329
Internal ID
BDB016329
Molecular formula
C23H21N3O2
Molecular weight
371.440000
Exact mass
371.163377
XLogP
4.7485
TPSA
70.2300
HBA / HBD
3 / 3
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 159.00000000 nM
1 activity record(s) imported
InChIKey
AWYYJSXTAOGJJI-UHFFFAOYSA-N
SMILES
CC1CC(=O)Nc2cccc(C(=O)Nc3cccc(-c4ccccc4)c3)c2N1
Aliases
BDBM349407 (preferred) US10206931, Example 215 (source_name) BDBM349407 (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:BDBM349407 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349407 Open - 10.7270/Q2GM89FR
PubChem CID121278075 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC(=O)Nc2cccc(C(=O)Nc3cccc(-c4ccccc4)c3)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016329/BDB016329.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016329/BDB016329.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016329/BDB016329.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016329/BDB016329.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016329/BDB016329.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349407 IC50 159 nM Moderate DOI: 10.7270/Q2GM89FR 1