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BDBM339931

E3L014683
Internal ID: BDB014683
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB014683/BDB014683.sdf
Basic Properties
Compound ID
E3L014683
Internal ID
BDB014683
Molecular formula
C33H36Cl2N2O7S
Molecular weight
675.631000
Exact mass
674.162028
XLogP
5.9595
TPSA
127.9200
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 1.85000000 nM
1 activity record(s) imported
InChIKey
UFMQNHQVIXKCIT-OZLMZZSTSA-N
SMILES
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccc(C(=O)O)c[n+]2[O-])O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM339931 (preferred) BDBM339931 (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:BDBM339931 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM339931 Open - 10.7270/Q24M96NG
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccc(C(=O)O)c[n+]2[O-])O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014683/BDB014683.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014683/BDB014683.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014683/BDB014683.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014683/BDB014683.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014683/BDB014683.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM339931 IC50 1.85 nM Very high DOI: 10.7270/Q24M96NG 1