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BDBM215398

E3L009879
Internal ID: BDB009879
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009879/BDB009879.sdf
Basic Properties
Compound ID
E3L009879
Internal ID
BDB009879
Molecular formula
C31H35Cl2N3O5
Molecular weight
600.543000
Exact mass
599.195377
XLogP
5.9828
TPSA
98.2300
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 1.80000000 nM
2 activity record(s) imported
InChIKey
WJOQNXHUFMKXHU-JCAGLCPKSA-N
SMILES
CN1C(=O)N(C[C@H](C2CC2)N2C(=O)[C@@](C)(CC(=O)O)C[C@H](c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)C(=O)C1(C)C
Aliases
BDBM215398 (preferred) BDBM215398 (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:BDBM215398 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215398 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)N(C[C@H](C2CC2)N2C(=O)[C@@](C)(CC(=O)O)C[C@H](c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)C(=O)C1(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009879/BDB009879.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009879/BDB009879.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009879/BDB009879.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009879/BDB009879.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009879/BDB009879.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215398 IC50 1.8 nM Very high DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215398 IC50 1.8 nM Very high DOI: 10.7270/Q20P1232 1