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BDBM224068

E3L010503
Internal ID: BDB010503
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010503/BDB010503.sdf
Basic Properties
Compound ID
E3L010503
Internal ID
BDB010503
Molecular formula
C24H30N8O2S
Molecular weight
494.625000
Exact mass
494.221243
XLogP
4.7199
TPSA
127.4100
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 6.27900000 nM
1 activity record(s) imported
InChIKey
MJATZQVLGCIGKG-RBSFLKMASA-N
SMILES
C[C@@H](Nc1nc(-c2noc(=O)[nH]2)nc2nc(-c3nccs3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1
Aliases
BDBM224068 (preferred) BDBM224068 (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:BDBM224068 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224068 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nc(-c2noc(=O)[nH]2)nc2nc(-c3nccs3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010503/BDB010503.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010503/BDB010503.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010503/BDB010503.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010503/BDB010503.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010503/BDB010503.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224068 IC50 6.279 nM Very high DOI: 10.7270/Q2RF5X1F 1