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BDBM43453

E3L002246
Internal ID: BDB002246
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002246/BDB002246.sdf
Basic Properties
Compound ID
E3L002246
Internal ID
BDB002246
Molecular formula
C22H20ClF3N4O5S
Molecular weight
544.939000
Exact mass
544.079503
XLogP
4.4206
TPSA
120.3700
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
36 / 3
Activity summary
EC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
ZVJBPVOVKFEUJZ-UHFFFAOYSA-N
SMILES
COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3cccnc3Cl)n2)cc1OC
Aliases
BDBM43453 (preferred) N-(2-chloropyridin-3-yl)-4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide (source_name) BDBM43453 (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:BDBM43453 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43453 Open - 10.7270/Q21J984Z
PubChem CID5080789 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3cccnc3Cl)n2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002246/BDB002246.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002246/BDB002246.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002246/BDB002246.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002246/BDB002246.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002246/BDB002246.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43453 EC50 25000 nM Low DOI: 10.7270/Q21J984Z 1