< Back to small molecule database

US10617680, Example 153

E3L018352
Internal ID: BDB018352
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018352/BDB018352.sdf
Basic Properties
Compound ID
E3L018352
Internal ID
BDB018352
Molecular formula
C19H18ClN3O
Molecular weight
339.826000
Exact mass
339.113840
XLogP
3.9792
TPSA
39.8200
HBA / HBD
2 / 0
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 < 500.00000000 nM
2 activity record(s) imported
InChIKey
WOJURGXCDHQZCV-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cnn(CC3CC3)c2)c(-c2ccc(Cl)cc2)cc1=O
Aliases
BDBM437419 (preferred) US10617680, Example 153 (source_name) BDBM437419 (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:BDBM437419 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437419 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355349 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cnn(CC3CC3)c2)c(-c2ccc(Cl)cc2)cc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018352/BDB018352.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018352/BDB018352.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018352/BDB018352.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018352/BDB018352.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018352/BDB018352.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437419 IC50 <500 nM Uncertain DOI: 10.7270/Q27S7RT7 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437419 IC50 <500 nM Uncertain DOI: 10.7270/Q2Z03C91 1