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BDBM50238139

E3L049358
Internal ID: BDB049358
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049358/BDB049358.sdf
Basic Properties
Compound ID
E3L049358
Internal ID
BDB049358
Molecular formula
C28H32N4O3
Molecular weight
472.589000
Exact mass
472.247441
XLogP
4.8855
TPSA
65.5500
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 76.00000000 nM
1 activity record(s) imported
InChIKey
HMMXTPNGIWNLQA-KCWPFWIISA-N
SMILES
Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCO[C@H]1c1ccccc1)n2CCN1CCOCC1
Aliases
BDBM50238139 (preferred) 4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2R,3S)-2-phenyloxolan-3-yl]benzimidazol-1-yl]ethyl]morpholine (source_name) BDBM50238139 (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:BDBM50238139 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238139 Open - 10.1021/acs.jmedchem.6b01839 PMID: 28375629
PubChem CID137631875 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCO[C@H]1c1ccccc1)n2CCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049358/BDB049358.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049358/BDB049358.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049358/BDB049358.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049358/BDB049358.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049358/BDB049358.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50238139 IC50 76 nM High DOI: 10.1021/acs.jmedchem.6b01839
PMID: 28375629 		1