< Back to small molecule database

US9763922, Example 310

E3L014967
Internal ID: BDB014967
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014967/BDB014967.sdf
Basic Properties
Compound ID
E3L014967
Internal ID
BDB014967
Molecular formula
C22H22F4N6O2
Molecular weight
478.450000
Exact mass
478.174037
XLogP
4.0407
TPSA
88.0700
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
LCAHQAALCOLJDN-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3ccc(-c4c[nH]nc4C(F)(F)F)cc3F)nn2C2CCOC2)C1
Aliases
BDBM341774 (preferred) US9763922, Example 310 (source_name) BDBM341774 (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:BDBM341774 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM341774 Open - 10.7270/Q23N25G6
PubChem CID121373791 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3ccc(-c4c[nH]nc4C(F)(F)F)cc3F)nn2C2CCOC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014967/BDB014967.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014967/BDB014967.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014967/BDB014967.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014967/BDB014967.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014967/BDB014967.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM341774 IC50 10 nM Very high DOI: 10.7270/Q23N25G6 1