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BDBM119743

E3L005199
Internal ID: BDB005199
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005199/BDB005199.sdf
Basic Properties
Compound ID
E3L005199
Internal ID
BDB005199
Molecular formula
C30H36Cl2FN3O3
Molecular weight
576.540000
Exact mass
575.211776
XLogP
5.6926
TPSA
90.4600
HBA / HBD
4 / 4
Rotatable bonds
4
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
FXRIGYNVVHBRGS-WYSKKBERSA-N
SMILES
CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(C)(O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM119743 (preferred) BDBM119743 (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:BDBM119743 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM119743 Open - 10.7270/Q27S7MD6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(C)(O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005199/BDB005199.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005199/BDB005199.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005199/BDB005199.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005199/BDB005199.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005199/BDB005199.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM119743 IC50 11 nM High DOI: 10.7270/Q27S7MD6 1