< Back to small molecule database

US10206931, Example 236

E3L016350
Internal ID: BDB016350
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016350/BDB016350.sdf
Basic Properties
Compound ID
E3L016350
Internal ID
BDB016350
Molecular formula
C18H20N2O
Molecular weight
280.371000
Exact mass
280.157563
XLogP
4.1130
TPSA
41.1300
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 374.00000000 nM
1 activity record(s) imported
InChIKey
ZYUMOEFBKIFTIO-CYBMUJFWSA-N
SMILES
Cc1cc(C)cc(-c2cccc3c2N[C@H](C)CC(=O)N3)c1
Aliases
BDBM349428 (preferred) US10206931, Example 236 (source_name) BDBM349428 (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:BDBM349428 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349428 Open - 10.7270/Q2GM89FR
PubChem CID121278030 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)cc(-c2cccc3c2N[C@H](C)CC(=O)N3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016350/BDB016350.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016350/BDB016350.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016350/BDB016350.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016350/BDB016350.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016350/BDB016350.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349428 IC50 374 nM Moderate DOI: 10.7270/Q2GM89FR 1