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BDBM50020717

E3L044074
Internal ID: BDB044074
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB044074/BDB044074.sdf
Basic Properties
Compound ID
E3L044074
Internal ID
BDB044074
Molecular formula
C24H18N4OS
Molecular weight
410.502000
Exact mass
410.120132
XLogP
5.6182
TPSA
77.3300
HBA / HBD
3 / 3
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 440.00000000 nM
1 activity record(s) imported
InChIKey
RNAZYMHNUQJZSX-UHFFFAOYSA-N
SMILES
Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccnc2[nH]c(=S)[nH]c(=O)c12
Aliases
BDBM50020717 (preferred) 5-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one (source_name) BDBM50020717 (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:BDBM50020717 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50020717 Open - 10.1016/j.ejmech.2014.05.082 PMID: 24934571
PubChem CID90644879 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccnc2[nH]c(=S)[nH]c(=O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044074/BDB044074.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044074/BDB044074.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044074/BDB044074.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044074/BDB044074.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044074/BDB044074.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50020717 IC50 440 nM Moderate DOI: 10.1016/j.ejmech.2014.05.082
PMID: 24934571 		1