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BDBM50069625

E3L045299
Internal ID: BDB045299
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB045299/BDB045299.sdf
Basic Properties
Compound ID
E3L045299
Internal ID
BDB045299
Molecular formula
C34H41Cl2N5O2S
Molecular weight
654.708000
Exact mass
653.235802
XLogP
6.7779
TPSA
59.4600
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
ZEYRMSIQYBSOGW-KBVCYFDGSA-N
SMILES
CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CCN(C)[C@H](C)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
Aliases
BDBM50069625 (preferred) BDBM50069625 (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:BDBM50069625 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50069625 Open - 10.1016/j.bmc.2015.03.069 PMID: 25882531
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CCN(C)[C@H](C)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045299/BDB045299.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045299/BDB045299.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045299/BDB045299.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045299/BDB045299.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045299/BDB045299.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50069625 IC50 15 nM High DOI: 10.1016/j.bmc.2015.03.069
PMID: 25882531 		1