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BDBM50622568

E3L063621
Internal ID: BDB063621
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB063621/BDB063621.sdf
Basic Properties
Compound ID
E3L063621
Internal ID
BDB063621
Molecular formula
C44H44N8O6
Molecular weight
780.886000
Exact mass
780.338381
XLogP
4.5400
TPSA
168.7200
HBA / HBD
9 / 2
Rotatable bonds
9
Heavy atoms / rings
58 / 9
Activity summary
EC50 unknown 3.30000000 nM
1 activity record(s) imported
InChIKey
IIMIYRHGPQNUTI-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCCc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)nn2C2CCOCC2)C1
Aliases
BDBM50622568 (preferred) BDBM50622568 (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:BDBM50622568 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622568 Open - 10.1021/acs.jmedchem.3c00492 PMID: 37276143
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCCc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)nn2C2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063621/BDB063621.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063621/BDB063621.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063621/BDB063621.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063621/BDB063621.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063621/BDB063621.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50622568 EC50 3.3 nM Very high DOI: 10.1021/acs.jmedchem.3c00492
PMID: 37276143 		1