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BDBM224053

E3L010489
Internal ID: BDB010489
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010489/BDB010489.sdf
Basic Properties
Compound ID
E3L010489
Internal ID
BDB010489
Molecular formula
C31H41F3N6O3S
Molecular weight
634.769000
Exact mass
634.291295
XLogP
6.1670
TPSA
102.2400
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 220.00000000 nM
1 activity record(s) imported
InChIKey
KIDYXXAIKDKJGE-XAISMOLKSA-N
SMILES
C[C@@H](Nc1nc(S(=O)(=O)CC(F)(F)F)nc2nc(N3CCOC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1
Aliases
BDBM224053 (preferred) BDBM224053 (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:BDBM224053 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224053 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(S(=O)(=O)CC(F)(F)F)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/BDB010489/BDB010489.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010489/BDB010489.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010489/BDB010489.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010489/BDB010489.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010489/BDB010489.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224053 IC50 220 nM Moderate DOI: 10.7270/Q2RF5X1F 1