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BDBM215409

E3L009890
Internal ID: BDB009890
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009890/BDB009890.sdf
Basic Properties
Compound ID
E3L009890
Internal ID
BDB009890
Molecular formula
C27H30Cl2FNO5S
Molecular weight
570.510000
Exact mass
569.120578
XLogP
6.0265
TPSA
91.7500
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 0.20000000 nM
2 activity record(s) imported
InChIKey
KJBVQUFEAVNSSV-OCBXDECUSA-N
SMILES
CC[C@@H](CS(=O)(=O)C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cc(F)cc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215409 (preferred) 2-[(3R,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-cyclopropylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215409 (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:BDBM215409 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215409 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID67999008 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CS(=O)(=O)C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cc(F)cc(Cl)c2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009890/BDB009890.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009890/BDB009890.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009890/BDB009890.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009890/BDB009890.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009890/BDB009890.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215409 IC50 0.2 nM Very high DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215409 IC50 0.2 nM Very high DOI: 10.7270/Q29022M2 1