< Back to small molecule database

US9763922, Example 35

E3L014721
Internal ID: BDB014721
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014721/BDB014721.sdf
Basic Properties
Compound ID
E3L014721
Internal ID
BDB014721
Molecular formula
C21H24F2N6O
Molecular weight
414.460000
Exact mass
414.197966
XLogP
3.5805
TPSA
67.9800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
WGQUGZXNFFIKIJ-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3cccc(-c4cn(C)nc4C(C)(F)F)c3)nn2C)C1
Aliases
BDBM340504 (preferred) US9763922, Example 35 (source_name) BDBM340504 (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:BDBM340504 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340504 Open - 10.7270/Q23N25G6
PubChem CID138805951 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3cccc(-c4cn(C)nc4C(C)(F)F)c3)nn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014721/BDB014721.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014721/BDB014721.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014721/BDB014721.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014721/BDB014721.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014721/BDB014721.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340504 IC50 10 nM Very high DOI: 10.7270/Q23N25G6 1