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BDBM215153

E3L009643
Internal ID: BDB009643
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009643/BDB009643.sdf
Basic Properties
Compound ID
E3L009643
Internal ID
BDB009643
Molecular formula
C27H29Cl2F3N2O3
Molecular weight
557.440000
Exact mass
556.150733
XLogP
6.5583
TPSA
60.8500
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 40.00000000 nM
2 activity record(s) imported
InChIKey
QWZBIQPIBZCNPV-SODSZRCFSA-N
SMILES
C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H]2CCCN(CC(F)(F)F)C2)C1=O
Aliases
BDBM215153 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]piperidin-3-yl]acetic acid (source_name) BDBM215153 (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:BDBM215153 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215153 Open - 10.7270/Q29022M2
PubChem CID58573183 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H]2CCCN(CC(F)(F)F)C2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009643/BDB009643.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009643/BDB009643.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009643/BDB009643.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009643/BDB009643.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009643/BDB009643.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215153 IC50 40 nM High DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215153 IC50 1090 nM Low DOI: 10.7270/Q29022M2 1