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BDBM50053223

E3L044984
Internal ID: BDB044984
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB044984/BDB044984.sdf
Basic Properties
Compound ID
E3L044984
Internal ID
BDB044984
Molecular formula
C31H41Cl2N3O5S
Molecular weight
638.658000
Exact mass
637.214398
XLogP
5.5235
TPSA
98.2300
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 0.07400000 nM
1 activity record(s) imported
InChIKey
OUIXNKJJQLNOMA-IAHIMPAPSA-N
SMILES
CN1CCN(S(=O)(=O)C[C@@H](N2C(=O)[C@@](C)(CC(=O)O)C[C@H](c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)C(C)(C)C)CC1
Aliases
BDBM50053223 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-3,3-dimethyl-1-(4-methylpiperazin-1-yl)sulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM50053223 (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:BDBM50053223 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50053223 Open - 10.1016/j.bmcl.2014.06.073 PMID: 25042256
PubChem CID118709139 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(S(=O)(=O)C[C@@H](N2C(=O)[C@@](C)(CC(=O)O)C[C@H](c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)C(C)(C)C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044984/BDB044984.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044984/BDB044984.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044984/BDB044984.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044984/BDB044984.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044984/BDB044984.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50053223 IC50 0.074 nM Very high DOI: 10.1016/j.bmcl.2014.06.073
PMID: 25042256 		1