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BDBM41066

E3L002094
Internal ID: BDB002094
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002094/BDB002094.sdf
Basic Properties
Compound ID
E3L002094
Internal ID
BDB002094
Molecular formula
C21H18N2OS
Molecular weight
346.455000
Exact mass
346.113984
XLogP
5.2781
TPSA
41.9900
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
25 / 5
Activity summary
EC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
QQMVXUYSDBXPIN-UHFFFAOYSA-N
SMILES
Cc1ccsc1C1Nc2ccc3ncccc3c2C2=C1C(=O)CCC2
Aliases
BDBM41066 (preferred) 8-(3-methylthiophen-2-yl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one (source_name) BDBM41066 (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:BDBM41066 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM41066 Open - 10.7270/Q21J984Z
PubChem CID619419 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccsc1C1Nc2ccc3ncccc3c2C2=C1C(=O)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002094/BDB002094.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002094/BDB002094.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002094/BDB002094.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002094/BDB002094.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002094/BDB002094.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM41066 EC50 25000 nM Low DOI: 10.7270/Q21J984Z 1