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BDBM47298

E3L002891
Internal ID: BDB002891
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002891/BDB002891.sdf
Basic Properties
Compound ID
E3L002891
Internal ID
BDB002891
Molecular formula
C17H15N3O4S
Molecular weight
357.391000
Exact mass
357.078327
XLogP
3.5257
TPSA
105.3600
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 17000.00000000 nM
1 activity record(s) imported
InChIKey
DEXNORPUTBBNSC-UHFFFAOYSA-N
SMILES
CCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
Aliases
BDBM47298 (preferred) N-[(8-Hydroxy-5-nitro-quinolin-7-yl)-thiophen-2-yl-methyl]-propionamide (source_name) BDBM47298 (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:BDBM47298 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM47298 Open - 10.7270/Q26M35KH
PubChem CID2921716 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002891/BDB002891.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002891/BDB002891.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002891/BDB002891.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002891/BDB002891.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002891/BDB002891.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM47298 IC50 17000 nM Low DOI: 10.7270/Q26M35KH 1