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US9763922, Example 99

E3L014777
Internal ID: BDB014777
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014777/BDB014777.sdf
Basic Properties
Compound ID
E3L014777
Internal ID
BDB014777
Molecular formula
C24H30N4O
Molecular weight
390.531000
Exact mass
390.241962
XLogP
4.8987
TPSA
50.1600
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
NRLCHMKMUICNSD-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3ccc(C4=CCCCC4)cc3)nn2CC2CC2)C1
Aliases
BDBM340570 (preferred) US9763922, Example 99 (source_name) BDBM340570 (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:BDBM340570 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340570 Open - 10.7270/Q23N25G6
PubChem CID121373013 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3ccc(C4=CCCCC4)cc3)nn2CC2CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014777/BDB014777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014777/BDB014777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014777/BDB014777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014777/BDB014777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014777/BDB014777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340570 IC50 50 nM High DOI: 10.7270/Q23N25G6 1