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BDBM50238144

E3L049363
Internal ID: BDB049363
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049363/BDB049363.sdf
Basic Properties
Compound ID
E3L049363
Internal ID
BDB049363
Molecular formula
C25H30N6O
Molecular weight
430.556000
Exact mass
430.248110
XLogP
3.3512
TPSA
61.0000
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
PCYBQKYRHSIUOF-UHFFFAOYSA-N
SMILES
Cc1nc(C)n(-c2ccc3c(c2)nc(CCc2ccccc2)n3CCN2CCOCC2)n1
Aliases
BDBM50238144 (preferred) 4-[2-[5-(3,5-Dimethyl-1,2,4-triazol-1-yl)-2-(2-phenylethyl)benzimidazol-1-yl]ethyl]morpholine (source_name) BDBM50238144 (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:BDBM50238144 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238144 Open - 10.1021/acs.jmedchem.6b01839 PMID: 28375629
PubChem CID137653154 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(C)n(-c2ccc3c(c2)nc(CCc2ccccc2)n3CCN2CCOCC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049363/BDB049363.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049363/BDB049363.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049363/BDB049363.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049363/BDB049363.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049363/BDB049363.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50238144 IC50 >30000 nM Low DOI: 10.1021/acs.jmedchem.6b01839
PMID: 28375629 		1