< Back to small molecule database

US9763922, Example 265

E3L014924
Internal ID: BDB014924
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014924/BDB014924.sdf
Basic Properties
Compound ID
E3L014924
Internal ID
BDB014924
Molecular formula
C24H27F4N7O2
Molecular weight
521.519000
Exact mass
521.216236
XLogP
4.2341
TPSA
89.2400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
IMMAHCZMRQAFCV-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCc2c(c(Nc3ccc(-c4cn(C)nc4C(F)(F)F)cc3F)nn2C2CCOCC2)C1
Aliases
BDBM340739 (preferred) US9763922, Example 265 (source_name) BDBM340739 (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:BDBM340739 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340739 Open - 10.7270/Q23N25G6
PubChem CID121376865 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCc2c(c(Nc3ccc(-c4cn(C)nc4C(F)(F)F)cc3F)nn2C2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014924/BDB014924.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014924/BDB014924.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014924/BDB014924.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014924/BDB014924.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014924/BDB014924.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340739 IC50 5 nM Very high DOI: 10.7270/Q23N25G6 1