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BDBM170327

E3L007404
Internal ID: BDB007404
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007404/BDB007404.sdf
Basic Properties
Compound ID
E3L007404
Internal ID
BDB007404
Molecular formula
C29H30Cl2FN3O4S
Molecular weight
606.547000
Exact mass
605.131811
XLogP
4.3905
TPSA
110.6900
HBA / HBD
6 / 5
Rotatable bonds
10
Heavy atoms / rings
40 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
JNLYCLSPNIATOJ-FYESPONXSA-N
SMILES
O=C(NCC[C@H](O)CO)[C@@H]1N[C@H](CCCc2cccs2)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1
Aliases
BDBM170327 (preferred) BDBM170327 (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:BDBM170327 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170327 Open - 10.7270/Q2DF6Q0S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC[C@H](O)CO)[C@@H]1N[C@H](CCCc2cccs2)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007404/BDB007404.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007404/BDB007404.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007404/BDB007404.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007404/BDB007404.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007404/BDB007404.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170327 IC50 >1000 nM Moderate DOI: 10.7270/Q2DF6Q0S 1