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Isox inact

E3L007894
Internal ID: BDB007894
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB007894/BDB007894.sdf
Basic Properties
Compound ID
E3L007894
Internal ID
BDB007894
Molecular formula
C29H36N4O3
Molecular weight
488.632000
Exact mass
488.278741
XLogP
5.0510
TPSA
65.5500
HBA / HBD
6 / 0
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 10600.00000000 nM
2 activity record(s) imported
InChIKey
FTOHXUPHICJSCR-UHFFFAOYSA-N
SMILES
COc1ccc(CCc2nc3c(C)c(-c4c(C)noc4C)c(C)cc3n2CCN2CCOCC2)cc1
Aliases
BDBM188518 (preferred) Isox inact (source_name) BDBM188518 (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:BDBM188518 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM188518 Open - 10.1016/j.chembiol.2015.10.013; 10.1021/acs.jmedchem.6b01839 PMID: 26670081; 28375629
PubChem CID121237856 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCc2nc3c(C)c(-c4c(C)noc4C)c(C)cc3n2CCN2CCOCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007894/BDB007894.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007894/BDB007894.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007894/BDB007894.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007894/BDB007894.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007894/BDB007894.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM188518 IC50 10600 nM Low DOI: 10.1021/acs.jmedchem.6b01839
PMID: 28375629 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM188518 IC50 10600 nM Low DOI: 10.1016/j.chembiol.2015.10.013
PMID: 26670081 		1