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US9763922, Example 45

E3L014731
Internal ID: BDB014731
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014731/BDB014731.sdf
Basic Properties
Compound ID
E3L014731
Internal ID
BDB014731
Molecular formula
C22H28N4O
Molecular weight
364.493000
Exact mass
364.226312
XLogP
3.8201
TPSA
50.1600
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
XMJPUHSMQHGQKV-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3ccc4c(c3)CCCC4)nn2CC2CC2)C1
Aliases
BDBM340514 (preferred) US9763922, Example 45 (source_name) BDBM340514 (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:BDBM340514 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340514 Open - 10.7270/Q23N25G6
PubChem CID121372677 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3ccc4c(c3)CCCC4)nn2CC2CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014731/BDB014731.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014731/BDB014731.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014731/BDB014731.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014731/BDB014731.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014731/BDB014731.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340514 IC50 30 nM High DOI: 10.7270/Q23N25G6 1