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US9763922, Example 55

E3L014741
Internal ID: BDB014741
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014741/BDB014741.sdf
Basic Properties
Compound ID
E3L014741
Internal ID
BDB014741
Molecular formula
C23H24F4N6O2
Molecular weight
492.477000
Exact mass
492.189687
XLogP
4.0511
TPSA
77.2100
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
ZWUIZHBOWLCTQT-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3ccc(-c4cn(C)nc4C(F)(F)F)cc3F)nn2C2CCOC2)C1
Aliases
BDBM340524 (preferred) US9763922, Example 55 (source_name) BDBM340524 (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:BDBM340524 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340524 Open - 10.7270/Q23N25G6
PubChem CID121373579 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(F)(F)F)cc3F)nn2C2CCOC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014741/BDB014741.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014741/BDB014741.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014741/BDB014741.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014741/BDB014741.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014741/BDB014741.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340524 IC50 10 nM Very high DOI: 10.7270/Q23N25G6 1