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US11247989, Example 118

E3L023946
Internal ID: BDB023946
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB023946/BDB023946.sdf
Basic Properties
Compound ID
E3L023946
Internal ID
BDB023946
Molecular formula
C27H33N5O2
Molecular weight
459.594000
Exact mass
459.263425
XLogP
4.2006
TPSA
63.4900
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 2.81000000 nM
1 activity record(s) imported
InChIKey
DHTXKIFSCCLPRR-GOSISDBHSA-N
SMILES
CC(=O)N1CCc2c(c(-c3cccc4cc(N5CC[C@@H](C)C5)ncc34)nn2C2CCOCC2)C1
Aliases
BDBM537138 (preferred) US11247989, Example 118 (source_name) BDBM537138 (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:BDBM537138 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM537138 Open - 10.7270/Q2X63R43
PubChem CID132186441 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(-c3cccc4cc(N5CC[C@@H](C)C5)ncc34)nn2C2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023946/BDB023946.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023946/BDB023946.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023946/BDB023946.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023946/BDB023946.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023946/BDB023946.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM537138 IC50 2.81 nM Very high DOI: 10.7270/Q2X63R43 1