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US9763922, Example 58

E3L014744
Internal ID: BDB014744
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014744/BDB014744.sdf
Basic Properties
Compound ID
E3L014744
Internal ID
BDB014744
Molecular formula
C20H20F4N6O
Molecular weight
436.413000
Exact mass
436.163472
XLogP
3.6332
TPSA
67.9800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
AGSGECSIACDRFO-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3cccc(-c4cnn(C)c4)c3F)nn2CC(F)(F)F)C1
Aliases
BDBM340527 (preferred) US9763922, Example 58 (source_name) BDBM340527 (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:BDBM340527 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340527 Open - 10.7270/Q23N25G6
PubChem CID121373003 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3cccc(-c4cnn(C)c4)c3F)nn2CC(F)(F)F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014744/BDB014744.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014744/BDB014744.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014744/BDB014744.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014744/BDB014744.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014744/BDB014744.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340527 IC50 40 nM High DOI: 10.7270/Q23N25G6 1