< Back to small molecule database

US9763922, Example 309

E3L014966
Internal ID: BDB014966
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014966/BDB014966.sdf
Basic Properties
Compound ID
E3L014966
Internal ID
BDB014966
Molecular formula
C23H27FN6O2
Molecular weight
438.507000
Exact mass
438.217952
XLogP
3.3407
TPSA
77.2100
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
MKPSQNYIGOBRIJ-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3ccc(-c4cn(C)nc4C)cc3F)nn2C2CCOC2)C1
Aliases
BDBM341773 (preferred) US9763922, Example 309 (source_name) BDBM341773 (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:BDBM341773 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM341773 Open - 10.7270/Q23N25G6
PubChem CID121373047 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3ccc(-c4cn(C)nc4C)cc3F)nn2C2CCOC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014966/BDB014966.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014966/BDB014966.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014966/BDB014966.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014966/BDB014966.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014966/BDB014966.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM341773 IC50 32 nM High DOI: 10.7270/Q23N25G6 1