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US9763922, Example 38

E3L014724
Internal ID: BDB014724
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014724/BDB014724.sdf
Basic Properties
Compound ID
E3L014724
Internal ID
BDB014724
Molecular formula
C22H25FN6O
Molecular weight
408.481000
Exact mass
408.207388
XLogP
3.4809
TPSA
67.9800
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
GTJSEQGNGCMLOB-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3ccc(F)c(-c4cnn(C)c4)c3)nn2CC2CC2)C1
Aliases
BDBM340507 (preferred) US9763922, Example 38 (source_name) BDBM340507 (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:BDBM340507 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340507 Open - 10.7270/Q23N25G6
PubChem CID121372675 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3ccc(F)c(-c4cnn(C)c4)c3)nn2CC2CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014724/BDB014724.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014724/BDB014724.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014724/BDB014724.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014724/BDB014724.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014724/BDB014724.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340507 IC50 10 nM Very high DOI: 10.7270/Q23N25G6 1