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BDBM43369

E3L002162
Internal ID: BDB002162
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002162/BDB002162.sdf
Basic Properties
Compound ID
E3L002162
Internal ID
BDB002162
Molecular formula
C20H14ClF2NO4S
Molecular weight
437.851000
Exact mass
437.030013
XLogP
4.6820
TPSA
73.3300
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 185770.00000000 nM
1 activity record(s) imported
InChIKey
OUADNAYNVDLFHV-UHFFFAOYSA-N
SMILES
Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(OC(=O)c2cc(F)c(F)cc2Cl)n1
Aliases
BDBM43369 (preferred) 4,6-Dimethyl-3-(phenylsulfonyl)-2-pyridinyl 2-chloro-4,5-difluorobenzenecarboxylate (source_name) BDBM43369 (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:BDBM43369 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43369 Open - 10.7270/Q21J984Z
PubChem CID1478960 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(OC(=O)c2cc(F)c(F)cc2Cl)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002162/BDB002162.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002162/BDB002162.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002162/BDB002162.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002162/BDB002162.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002162/BDB002162.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43369 EC50 185770 nM Low DOI: 10.7270/Q21J984Z 1