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BDBM50590855

E3L061953
Internal ID: BDB061953
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB061953/BDB061953.sdf
Basic Properties
Compound ID
E3L061953
Internal ID
BDB061953
Molecular formula
C31H37ClN6O5S2
Molecular weight
673.261000
Exact mass
672.195538
XLogP
2.3488
TPSA
155.4700
HBA / HBD
8 / 3
Rotatable bonds
4
Heavy atoms / rings
45 / 4
Activity summary
IC50 unknown 600.00000000 nM
2 activity record(s) imported
InChIKey
NGYBSBQRYYOXPH-NDEPHWFRSA-N
SMILES
CN1CCC(=O)NCCSCCS(=O)(=O)CCN(Cc2ccc(C#N)cc2)CC(=O)N[C@@H](Cc2cc3ccc(Cl)cc3[nH]2)C1=O
Aliases
BDBM50590855 (preferred) 4-[[(11S)-11-[(6-chloro-1H-indol-2-yl)methyl]-13-methyl-4,4,9,12,16-pentaoxo-1,4lambda6-dithia-7,10,13,17-tetrazacyclononadec-7-yl]methyl]benzonitrile (source_name) BDBM50590855 (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:BDBM50590855 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50590855 Open - 10.7270/Q24Q7ZZW PMID: 36074956
PubChem CID168270468 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(=O)NCCSCCS(=O)(=O)CCN(Cc2ccc(C#N)cc2)CC(=O)N[C@@H](Cc2cc3ccc(Cl)cc3[nH]2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061953/BDB061953.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061953/BDB061953.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061953/BDB061953.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061953/BDB061953.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061953/BDB061953.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50590855 IC50 600 nM Moderate DOI: 10.7270/Q24Q7ZZW
PMID: 36074956 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50590855 Kd 5500 nM Low DOI: 10.7270/Q24Q7ZZW
PMID: 36074956 		1