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BDBM50273919

E3L050680
Internal ID: BDB050680
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050680/BDB050680.sdf
Basic Properties
Compound ID
E3L050680
Internal ID
BDB050680
Molecular formula
C18H15N3OS
Molecular weight
321.405000
Exact mass
321.093583
XLogP
4.5784
TPSA
69.0000
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 101300.00000000 nM
1 activity record(s) imported
InChIKey
QZURCMZUPZIOHH-UHFFFAOYSA-N
SMILES
CSc1c(CC=N)c2c3c(ccnc3c1O)-c1ccccc1N2
Aliases
BDBM50273919 (preferred) 10-(2-Iminoethyl)-11-methylsulfanyl-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-ol (source_name) BDBM50273919 (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:BDBM50273919 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50273919 Open - 10.1016/j.bmc.2008.10.024 PMID: 18977148
PubChem CID91934893 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1c(CC=N)c2c3c(ccnc3c1O)-c1ccccc1N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050680/BDB050680.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050680/BDB050680.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050680/BDB050680.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050680/BDB050680.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050680/BDB050680.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50273919 IC50 101300 nM Low DOI: 10.1016/j.bmc.2008.10.024
PMID: 18977148 		1