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BDBM170339

E3L007411
Internal ID: BDB007411
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007411/BDB007411.sdf
Basic Properties
Compound ID
E3L007411
Internal ID
BDB007411
Molecular formula
C29H37Cl2FN3O4+
Molecular weight
581.536000
Exact mass
580.213967
XLogP
4.2291
TPSA
98.6600
HBA / HBD
4 / 4
Rotatable bonds
7
Heavy atoms / rings
39 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
FLNMRJUUSLATHA-HXXBZNTPSA-O
SMILES
CC(C)(C)C[C@@H]1[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@@H](c2cccc(Cl)c2)[C@H](C(=O)NCC[C@H](O)CO)[N+]1(C)C
Aliases
BDBM170339 (preferred) BDBM170339 (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:BDBM170339 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170339 Open - 10.7270/Q2DF6Q0S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C[C@@H]1[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@@H](c2cccc(Cl)c2)[C@H](C(=O)NCC[C@H](O)CO)[N+]1(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007411/BDB007411.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007411/BDB007411.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007411/BDB007411.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007411/BDB007411.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007411/BDB007411.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170339 IC50 >10000 nM Low DOI: 10.7270/Q2DF6Q0S 1