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BDBM215415

E3L009896
Internal ID: BDB009896
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009896/BDB009896.sdf
Basic Properties
Compound ID
E3L009896
Internal ID
BDB009896
Molecular formula
C27H33Cl2N3O5S
Molecular weight
582.550000
Exact mass
581.151798
XLogP
5.1292
TPSA
107.8800
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 4.00000000 nM
2 activity record(s) imported
InChIKey
MIUPTLFTXFPAKG-OCBXDECUSA-N
SMILES
CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cncc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215415 (preferred) 2-[(3R,5R,6S)-6-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215415 (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:BDBM215415 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215415 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID58573738 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cncc(Cl)c2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009896/BDB009896.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009896/BDB009896.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009896/BDB009896.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009896/BDB009896.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009896/BDB009896.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215415 IC50 4 nM Very high DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215415 IC50 4 nM Very high DOI: 10.7270/Q20P1232 1