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BDBM170331

E3L007408
Internal ID: BDB007408
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007408/BDB007408.sdf
Basic Properties
Compound ID
E3L007408
Internal ID
BDB007408
Molecular formula
C29H30Cl2FN3O4S
Molecular weight
606.547000
Exact mass
605.131811
XLogP
4.3426
TPSA
101.9000
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
KKJPEPGPPBOWRS-FYESPONXSA-N
SMILES
CN1[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1CCc1cccs1
Aliases
BDBM170331 (preferred) BDBM170331 (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:BDBM170331 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170331 Open - 10.7270/Q2DF6Q0S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1CCc1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007408/BDB007408.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007408/BDB007408.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007408/BDB007408.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007408/BDB007408.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007408/BDB007408.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170331 IC50 >10000 nM Low DOI: 10.7270/Q2DF6Q0S 1