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US11247989, Example 106

E3L023934
Internal ID: BDB023934
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB023934/BDB023934.sdf
Basic Properties
Compound ID
E3L023934
Internal ID
BDB023934
Molecular formula
C21H22N6O
Molecular weight
374.448000
Exact mass
374.185509
XLogP
2.6691
TPSA
60.8800
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
KLLZIYAOEYIPMV-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(-n3ccc4cc(-c5cnn(C)c5)ccc43)nn2C)C1
Aliases
BDBM537125 (preferred) US11247989, Example 106 (source_name) BDBM537125 (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:BDBM537125 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM537125 Open - 10.7270/Q2X63R43
PubChem CID132186471 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(-n3ccc4cc(-c5cnn(C)c5)ccc43)nn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023934/BDB023934.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023934/BDB023934.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023934/BDB023934.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023934/BDB023934.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023934/BDB023934.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM537125 IC50 11 nM High DOI: 10.7270/Q2X63R43 1