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BDBM43343

E3L002136
Internal ID: BDB002136
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002136/BDB002136.sdf
Basic Properties
Compound ID
E3L002136
Internal ID
BDB002136
Molecular formula
C21H29N5OS
Molecular weight
399.564000
Exact mass
399.209282
XLogP
4.3863
TPSA
72.7000
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
EC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
VRLKSKNVLGQGBB-UHFFFAOYSA-N
SMILES
O=C(CSc1nnc(-c2cccnc2)n1C1CCCCC1)NC1CCCCC1
Aliases
BDBM43343 (preferred) N-cyclohexyl-2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (source_name) BDBM43343 (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:BDBM43343 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43343 Open - 10.7270/Q21J984Z
PubChem CID647373 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CSc1nnc(-c2cccnc2)n1C1CCCCC1)NC1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002136/BDB002136.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002136/BDB002136.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002136/BDB002136.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002136/BDB002136.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002136/BDB002136.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43343 EC50 40 nM High DOI: 10.7270/Q21J984Z 1