< Back to small molecule database

BDBM50238152

E3L049371
Internal ID: BDB049371
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049371/BDB049371.sdf
Basic Properties
Compound ID
E3L049371
Internal ID
BDB049371
Molecular formula
C29H36N4O3
Molecular weight
488.632000
Exact mass
488.278741
XLogP
5.2127
TPSA
65.5500
HBA / HBD
6 / 0
Rotatable bonds
9
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
IRLVQBIORUSXPZ-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OC(C)C)cc1)n2CCN1CCOCC1
Aliases
BDBM50238152 (preferred) 4-[2-[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]benzimidazol-1-yl]ethyl]morpholine (source_name) BDBM50238152 (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:BDBM50238152 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238152 Open - 10.1021/acs.jmedchem.6b01839 PMID: 28375629
PubChem CID137652035 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OC(C)C)cc1)n2CCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049371/BDB049371.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049371/BDB049371.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049371/BDB049371.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049371/BDB049371.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049371/BDB049371.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50238152 IC50 200 nM Moderate DOI: 10.1021/acs.jmedchem.6b01839
PMID: 28375629 		1