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BDBM188520

E3L007896
Internal ID: BDB007896
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB007896/BDB007896.sdf
Basic Properties
Compound ID
E3L007896
Internal ID
BDB007896
Molecular formula
C31H41N5O3
Molecular weight
531.701000
Exact mass
531.320940
XLogP
4.7560
TPSA
68.7900
HBA / HBD
7 / 0
Rotatable bonds
12
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 650.00000000 nM
1 activity record(s) imported
InChIKey
HCDQWCDANVEBQR-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCOCC1
Aliases
BDBM188520 (preferred) 3-(4-(2-(5-(3,5-Dimethyl-4-isoxazolyl)-1-(2-(4-morpholinyl)ethyl)-1H-benzimidazol-2-yl)ethyl)phenoxy)-N,N-dimethyl-1-propanamine (source_name) BDBM188520 (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:BDBM188520 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM188520 Open - 10.1016/j.chembiol.2015.10.013 PMID: 26670081
PubChem CID121237857 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(OCCCN(C)C)cc1)n2CCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007896/BDB007896.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007896/BDB007896.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007896/BDB007896.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007896/BDB007896.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007896/BDB007896.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM188520 IC50 650 nM Moderate DOI: 10.1016/j.chembiol.2015.10.013
PMID: 26670081 		1