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BDBM50542271

E3L060010
Internal ID: BDB060010
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB060010/BDB060010.sdf
Basic Properties
Compound ID
E3L060010
Internal ID
BDB060010
Molecular formula
C29H34Cl2FN3O3
Molecular weight
562.513000
Exact mass
561.196126
XLogP
5.3025
TPSA
90.4600
HBA / HBD
4 / 4
Rotatable bonds
4
Heavy atoms / rings
38 / 5
Activity summary
Ki unknown 0.90000000 nM
1 activity record(s) imported
InChIKey
IDKAKZRYYDCJDU-LWBDNYSYSA-N
SMILES
CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM50542271 (preferred) BDBM50542271 (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:BDBM50542271 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50542271 Open - 10.1021/acs.jmedchem.9b01451 PMID: 32142281
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060010/BDB060010.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060010/BDB060010.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060010/BDB060010.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060010/BDB060010.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060010/BDB060010.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50542271 Ki 0.9 nM Very high DOI: 10.1021/acs.jmedchem.9b01451
PMID: 32142281 		1