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BDBM224044

E3L010484
Internal ID: BDB010484
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010484/BDB010484.sdf
Basic Properties
Compound ID
E3L010484
Internal ID
BDB010484
Molecular formula
C32H46N6O3S
Molecular weight
594.826000
Exact mass
594.335210
XLogP
6.0131
TPSA
102.2400
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
QCVRYDGQFLKHGQ-UDFVPUEDSA-N
SMILES
CC(C)S(=O)(=O)c1nc(N[C@H](C)C2CCC2)c2c(n1)nc(N1CCOC[C@H]1c1ccccc1)n2C[C@H]1CC[C@H](C)CC1
Aliases
BDBM224044 (preferred) BDBM224044 (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:BDBM224044 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224044 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)S(=O)(=O)c1nc(N[C@H](C)C2CCC2)c2c(n1)nc(N1CCOC[C@H]1c1ccccc1)n2C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010484/BDB010484.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010484/BDB010484.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010484/BDB010484.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010484/BDB010484.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010484/BDB010484.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224044 IC50 21 nM High DOI: 10.7270/Q2RF5X1F 1