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BDBM31284

E3L001416
Internal ID: BDB001416
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001416/BDB001416.sdf
Basic Properties
Compound ID
E3L001416
Internal ID
BDB001416
Molecular formula
C31H27N5O6S
Molecular weight
597.653000
Exact mass
597.168205
XLogP
5.6551
TPSA
144.3500
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 31800.00000000 nM
1 activity record(s) imported
InChIKey
ZJITYUYLFDQEPQ-UHFFFAOYSA-N
SMILES
CC(C)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(N=Nc3c(O)n(-c4ccccc4)n(-c4ccccc4)c3=O)cc2)cc1
Aliases
BDBM31284 (preferred) N-[4-[2-(3,5-dioxo-1,2-diphenyl-pyrazolidin-4-ylidene)hydrazinyl]phenyl]sulfonyl-4-propan-2-yloxy-benzamide (source_name) BDBM31284 (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:BDBM31284 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31284 Open - 10.1021/jm034182u PMID: 15293988
PubChem CID322340 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(N=Nc3c(O)n(-c4ccccc4)n(-c4ccccc4)c3=O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001416/BDB001416.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001416/BDB001416.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001416/BDB001416.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001416/BDB001416.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001416/BDB001416.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31284 IC50 31800 nM Low DOI: 10.1021/jm034182u
PMID: 15293988 		1