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Nutlin-2

E3L057348
Internal ID: BDB057348
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB057348/BDB057348.sdf
Basic Properties
Compound ID
E3L057348
Internal ID
BDB057348
Molecular formula
C31H34Br2N4O4
Molecular weight
686.445000
Exact mass
684.094680
XLogP
5.8936
TPSA
77.8400
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
PVRYEWOXWGDQHA-URLMMPGGSA-N
SMILES
CCOc1cc(OC)ccc1C1=N[C@@H](c2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)N1C(=O)N1CCN(CCO)CC1
Aliases
BDBM50467204 (preferred) Nutlin-2 (source_name) BDBM50467204 (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:BDBM50467204 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50467204 Open - 10.1016/j.ejmech.2018.08.099 PMID: 30199707
PubChem CID5288631 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(OC)ccc1C1=N[C@@H](c2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)N1C(=O)N1CCN(CCO)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057348/BDB057348.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057348/BDB057348.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057348/BDB057348.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057348/BDB057348.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057348/BDB057348.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50467204 IC50 140 nM Moderate DOI: 10.1016/j.ejmech.2018.08.099
PMID: 30199707 		1