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BDBM215308

E3L009791
Internal ID: BDB009791
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009791/BDB009791.sdf
Basic Properties
Compound ID
E3L009791
Internal ID
BDB009791
Molecular formula
C29H32Cl2F2N2O5S
Molecular weight
629.553000
Exact mass
628.137705
XLogP
6.3270
TPSA
94.9900
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 0.10000000 nM
2 activity record(s) imported
InChIKey
OZMHBZLIMQZSOG-HIJQLYNKSA-N
SMILES
C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(C(F)F)S(=O)(=O)C2CC2)C2CC2)C1=O
Aliases
BDBM215308 (preferred) BDBM215308 (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:BDBM215308 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215308 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(C(F)F)S(=O)(=O)C2CC2)C2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009791/BDB009791.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009791/BDB009791.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009791/BDB009791.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009791/BDB009791.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009791/BDB009791.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215308 IC50 0.1 nM Very high DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215308 IC50 0.1 nM Very high DOI: 10.7270/Q29022M2 1