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US9763922, Example 172

E3L014850
Internal ID: BDB014850
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014850/BDB014850.sdf
Basic Properties
Compound ID
E3L014850
Internal ID
BDB014850
Molecular formula
C21H23F3N6O
Molecular weight
432.450000
Exact mass
432.188544
XLogP
3.8842
TPSA
67.9800
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
CMGDDQFFICRGJP-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3)nn2CCC(F)(F)F)C1
Aliases
BDBM340645 (preferred) US9763922, Example 172 (source_name) BDBM340645 (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:BDBM340645 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340645 Open - 10.7270/Q23N25G6
PubChem CID121373435 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3)nn2CCC(F)(F)F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014850/BDB014850.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014850/BDB014850.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014850/BDB014850.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014850/BDB014850.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014850/BDB014850.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340645 IC50 40 nM High DOI: 10.7270/Q23N25G6 1