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Nutlin-2

E3L054948
Internal ID: BDB054948
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB054948/BDB054948.sdf
Basic Properties
Compound ID
E3L054948
Internal ID
BDB054948
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 100.00000000 nM
4 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
BDBM50392531 (preferred) Nutlin-2 (source_name) BDBM50392531 (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:BDBM50392531 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50392531 Open - 10.1021/jm501092z; 10.1016/j.bmcl.2012.08.086; 10.1016/j.bmcl.2013.03.034; 10.1016/j.bmc.2012.06.020 PMID: 25396320; 22995624; 23541651; 22789708
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/BDB054948/BDB054948.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054948/BDB054948.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054948/BDB054948.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054948/BDB054948.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054948/BDB054948.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50392531 IC50 140 nM Moderate DOI: 10.1016/j.bmc.2012.06.020
PMID: 22789708 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50392531 IC50 140 nM Moderate DOI: 10.1016/j.bmcl.2012.08.086
PMID: 22995624 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50392531 IC50 100 nM High DOI: 10.1016/j.bmcl.2013.03.034
PMID: 23541651 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50392531 IC50 140 nM Moderate DOI: 10.1021/jm501092z
PMID: 25396320 		1