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US9763922, Example 47

E3L014733
Internal ID: BDB014733
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014733/BDB014733.sdf
Basic Properties
Compound ID
E3L014733
Internal ID
BDB014733
Molecular formula
C18H23N5O
Molecular weight
325.416000
Exact mass
325.190260
XLogP
2.6447
TPSA
63.0500
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
GTNIHVNDOOOZPX-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3cncc(C)c3)nn2CC2CC2)C1
Aliases
BDBM340516 (preferred) US9763922, Example 47 (source_name) BDBM340516 (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:BDBM340516 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340516 Open - 10.7270/Q23N25G6
PubChem CID121372687 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3cncc(C)c3)nn2CC2CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014733/BDB014733.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014733/BDB014733.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014733/BDB014733.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014733/BDB014733.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014733/BDB014733.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340516 IC50 140 nM Moderate DOI: 10.7270/Q23N25G6 1