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BDBM50016474

E3L043935
Internal ID: BDB043935
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043935/BDB043935.sdf
Basic Properties
Compound ID
E3L043935
Internal ID
BDB043935
Molecular formula
C21H22ClNO3
Molecular weight
371.864000
Exact mass
371.128821
XLogP
5.4071
TPSA
47.5600
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
Ki unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
YZPLPXZLSYTSKI-GIJQJNRQSA-N
SMILES
CC(C)Oc1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c(OC(C)C)c1
Aliases
BDBM50016474 (preferred) (3E)-6-chloro-3-[[2,4-di(propan-2-yloxy)phenyl]methylidene]-1H-indol-2-one (source_name) BDBM50016474 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50016474 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50016474 Open - 10.1016/j.ejmech.2014.05.027 PMID: 24852275
PubChem CID90643711 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Oc1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c(OC(C)C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043935/BDB043935.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043935/BDB043935.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043935/BDB043935.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043935/BDB043935.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043935/BDB043935.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50016474 Ki 200 nM Moderate DOI: 10.1016/j.ejmech.2014.05.027
PMID: 24852275 		1