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BDBM43401

E3L002194
Internal ID: BDB002194
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002194/BDB002194.sdf
Basic Properties
Compound ID
E3L002194
Internal ID
BDB002194
Molecular formula
C21H22F3N5O3S
Molecular weight
481.500000
Exact mass
481.139545
XLogP
3.6300
TPSA
91.1600
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 16340.00000000 nM
1 activity record(s) imported
InChIKey
HFYQYAYEPLAOHZ-UHFFFAOYSA-N
SMILES
COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3cnn(C)c3C)n2)cc1OC
Aliases
BDBM43401 (preferred) 2-[4-(3,4-Dimethoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-N-(1,5-dimethyl-1H-pyrazol-4-ylmethyl)-acetamide (source_name) BDBM43401 (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:BDBM43401 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43401 Open - 10.7270/Q21J984Z
PubChem CID1166124 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(SCC(=O)NCc3cnn(C)c3C)n2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002194/BDB002194.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002194/BDB002194.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002194/BDB002194.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002194/BDB002194.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002194/BDB002194.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43401 EC50 16340 nM Low DOI: 10.7270/Q21J984Z 1