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Mdm2-IN-26

E3L049320
Internal ID: BDB049320
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049320/BDB049320.sdf
Basic Properties
Compound ID
E3L049320
Internal ID
BDB049320
Molecular formula
C32H32Cl2F3N3O4
Molecular weight
650.525000
Exact mass
649.172197
XLogP
6.3199
TPSA
107.5300
HBA / HBD
4 / 4
Rotatable bonds
4
Heavy atoms / rings
44 / 8
Activity summary
Ki unknown 1.30000000 nM
2 activity record(s) imported
InChIKey
JVNBTUBJQULATA-MPRRLMHKSA-N
SMILES
O=C(NC12CCC(C(=O)O)(CC1)CC2)[C@@H]1NC2(CCC(F)(F)CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM50237741 (preferred) Mdm2-IN-26 (source_name) BDBM50237741 (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:BDBM50237741 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50237741 Open - 10.1021/acs.jmedchem.6b01665 PMID: 28339198
PubChem CID118458376 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC12CCC(C(=O)O)(CC1)CC2)[C@@H]1NC2(CCC(F)(F)CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049320/BDB049320.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049320/BDB049320.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049320/BDB049320.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049320/BDB049320.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049320/BDB049320.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237741 IC50 12 nM High DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237741 Ki 1.3 nM Very high DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1