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BDBM188516

E3L007892
Internal ID: BDB007892
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB007892/BDB007892.sdf
Basic Properties
Compound ID
E3L007892
Internal ID
BDB007892
Molecular formula
C27H32N4O3
Molecular weight
460.578000
Exact mass
460.247441
XLogP
4.4341
TPSA
65.5500
HBA / HBD
6 / 0
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
Kd unknown 50.00000000 nM
4 activity record(s) imported
InChIKey
RQFUKBAHMUVXDA-UHFFFAOYSA-N
SMILES
COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1
Aliases
BDBM188516 (preferred) 5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-2-[2-(4-Methoxyphenyl)ethyl]-1-[2-(Morpholin-4-Yl)ethyl]-1h-Benzimidazole (source_name) BDBM188516 (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:BDBM188516 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM188516 Open - 10.1016/j.chembiol.2015.10.013; 10.1021/acs.jmedchem.6b01839; 10.1021/acs.jmedchem.2c01638 PMID: 26670081; 28375629; 36695774
PubChem CID121237855 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007892/BDB007892.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007892/BDB007892.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007892/BDB007892.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007892/BDB007892.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007892/BDB007892.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM188516 IC50 120 nM Moderate DOI: 10.1016/j.chembiol.2015.10.013
PMID: 26670081 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM188516 IC50 120 nM Moderate DOI: 10.1021/acs.jmedchem.6b01839
PMID: 28375629 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM188516 Kd 50 nM High DOI: 10.1021/acs.jmedchem.2c01638
PMID: 36695774 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM188516 Kd 120 nM Moderate DOI: 10.1016/j.chembiol.2015.10.013
PMID: 26670081 		1