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BDBM50238255

E3L049375
Internal ID: BDB049375
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049375/BDB049375.sdf
Basic Properties
Compound ID
E3L049375
Internal ID
BDB049375
Molecular formula
C26H30N4O2
Molecular weight
430.552000
Exact mass
430.236876
XLogP
4.4255
TPSA
56.3200
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 240.00000000 nM
2 activity record(s) imported
InChIKey
ZVYCZICBBIUVHC-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCOCC1
Aliases
BDBM50238255 (preferred) 5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-1-[2-(Morpholin-4-Yl)ethyl]-2-(2-Phenylethyl)-1h-Benzimidazole (source_name) BDBM50238255 (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:BDBM50238255 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238255 Open - 10.1021/acs.jmedchem.6b01839; 10.1016/j.ejmech.2020.112861 PMID: 28375629; 33045661
PubChem CID72201025 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049375/BDB049375.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049375/BDB049375.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049375/BDB049375.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049375/BDB049375.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049375/BDB049375.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50238255 IC50 240 nM Moderate DOI: 10.1021/acs.jmedchem.6b01839
PMID: 28375629 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50238255 Kd 320 nM Moderate DOI: 10.1016/j.ejmech.2020.112861
PMID: 33045661 		1