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BDBM223756

E3L010448
Internal ID: BDB010448
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010448/BDB010448.sdf
Basic Properties
Compound ID
E3L010448
Internal ID
BDB010448
Molecular formula
C31H43N7O4S
Molecular weight
609.797000
Exact mass
609.309724
XLogP
4.5204
TPSA
131.3400
HBA / HBD
9 / 2
Rotatable bonds
9
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 0.58470000 nM
1 activity record(s) imported
InChIKey
FNSNMYKRBJIYPZ-XAISMOLKSA-N
SMILES
C[C@@H](Nc1nc(C(=O)NS(C)(=O)=O)nc2nc(N3CCOC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1
Aliases
BDBM223756 (preferred) BDBM223756 (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:BDBM223756 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223756 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(C(=O)NS(C)(=O)=O)nc2nc(N3CCOC[C@H]3c3ccccc3)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/BDB010448/BDB010448.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010448/BDB010448.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010448/BDB010448.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010448/BDB010448.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010448/BDB010448.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223756 IC50 0.5847 nM Very high DOI: 10.7270/Q2RF5X1F 1