< Back to small molecule database

US10206931, Example 77

E3L016200
Internal ID: BDB016200
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016200/BDB016200.sdf
Basic Properties
Compound ID
E3L016200
Internal ID
BDB016200
Molecular formula
C19H22N4O3
Molecular weight
354.410000
Exact mass
354.169191
XLogP
3.2637
TPSA
92.3500
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 157.00000000 nM
1 activity record(s) imported
InChIKey
WQLIBICVEMGJPS-GFCCVEGCSA-N
SMILES
CC(C)Oc1cncc(NC(=O)c2cccc3c2N[C@H](C)CC(=O)N3)c1
Aliases
BDBM349270 (preferred) US10206931, Example 77 (source_name) BDBM349270 (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:BDBM349270 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349270 Open - 10.7270/Q2GM89FR
PubChem CID121271736 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Oc1cncc(NC(=O)c2cccc3c2N[C@H](C)CC(=O)N3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016200/BDB016200.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016200/BDB016200.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016200/BDB016200.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016200/BDB016200.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016200/BDB016200.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349270 IC50 157 nM Moderate DOI: 10.7270/Q2GM89FR 1