< Back to small molecule database

US10617680, Example 199

E3L018398
Internal ID: BDB018398
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018398/BDB018398.sdf
Basic Properties
Compound ID
E3L018398
Internal ID
BDB018398
Molecular formula
C20H21N3O3
Molecular weight
351.406000
Exact mass
351.158292
XLogP
2.7822
TPSA
66.1200
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 < 500.00000000 nM
2 activity record(s) imported
InChIKey
OVKVQAVEOBZLKZ-UHFFFAOYSA-N
SMILES
CCOC(=O)c1c(-c2cc(C)c(=O)n(C)c2)cnn1Cc1ccccc1
Aliases
BDBM437465 (preferred) US10617680, Example 199 (source_name) BDBM437465 (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:BDBM437465 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437465 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355390 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1c(-c2cc(C)c(=O)n(C)c2)cnn1Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018398/BDB018398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018398/BDB018398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018398/BDB018398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018398/BDB018398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018398/BDB018398.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437465 IC50 <500 nM Uncertain DOI: 10.7270/Q2Z03C91 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437465 IC50 <500 nM Uncertain DOI: 10.7270/Q27S7RT7 1