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US9763922, Example 165

E3L014843
Internal ID: BDB014843
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014843/BDB014843.sdf
Basic Properties
Compound ID
E3L014843
Internal ID
BDB014843
Molecular formula
C20H21N5O2
Molecular weight
363.421000
Exact mass
363.169525
XLogP
2.8359
TPSA
83.2800
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
VGBJSBQUSBOSFQ-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3ccc(-c4ccc(O)nc4)cc3)nn2C)C1
Aliases
BDBM340636 (preferred) US9763922, Example 165 (source_name) BDBM340636 (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:BDBM340636 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340636 Open - 10.7270/Q23N25G6
PubChem CID121373250 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3ccc(-c4ccc(O)nc4)cc3)nn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014843/BDB014843.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014843/BDB014843.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014843/BDB014843.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014843/BDB014843.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014843/BDB014843.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340636 IC50 80 nM High DOI: 10.7270/Q23N25G6 1