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US11247989, Example 145

E3L023969
Internal ID: BDB023969
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB023969/BDB023969.sdf
Basic Properties
Compound ID
E3L023969
Internal ID
BDB023969
Molecular formula
C28H30N4O4
Molecular weight
486.572000
Exact mass
486.226705
XLogP
3.9752
TPSA
76.9000
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
TUHLVABATKKQDW-UHFFFAOYSA-N
SMILES
COc1ccc(N2Cc3c(cccc3-c3nn(C4CCOCC4)c4c3CN(C(C)=O)CC4)C2=O)cc1
Aliases
BDBM537165 (preferred) US11247989, Example 145 (source_name) BDBM537165 (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:BDBM537165 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM537165 Open - 10.7270/Q2X63R43
PubChem CID139382659 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(N2Cc3c(cccc3-c3nn(C4CCOCC4)c4c3CN(C(C)=O)CC4)C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023969/BDB023969.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023969/BDB023969.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023969/BDB023969.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023969/BDB023969.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023969/BDB023969.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM537165 IC50 13 nM High DOI: 10.7270/Q2X63R43 1