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BDBM50562129

E3L060627
Internal ID: BDB060627
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB060627/BDB060627.sdf
Basic Properties
Compound ID
E3L060627
Internal ID
BDB060627
Molecular formula
C27H31ClN4O3
Molecular weight
495.023000
Exact mass
494.208469
XLogP
5.0875
TPSA
65.5500
HBA / HBD
6 / 0
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
Kd unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
BMFWCARUVZTJGG-UHFFFAOYSA-N
SMILES
COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1Cl
Aliases
BDBM50562129 (preferred) 4-[2-[2-[2-(3-Chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]morpholine (source_name) BDBM50562129 (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:BDBM50562129 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50562129 Open - 10.1016/j.ejmech.2020.112861 PMID: 33045661
PubChem CID162654369 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060627/BDB060627.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060627/BDB060627.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060627/BDB060627.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060627/BDB060627.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060627/BDB060627.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50562129 Kd 28 nM High DOI: 10.1016/j.ejmech.2020.112861
PMID: 33045661 		1