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BDBM50237763

E3L049341
Internal ID: BDB049341
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049341/BDB049341.sdf
Basic Properties
Compound ID
E3L049341
Internal ID
BDB049341
Molecular formula
C28H28Cl2FN3O4
Molecular weight
560.453000
Exact mass
559.144090
XLogP
4.7603
TPSA
107.5300
HBA / HBD
4 / 4
Rotatable bonds
4
Heavy atoms / rings
38 / 6
Activity summary
Ki < 1.00000000 nM
2 activity record(s) imported
InChIKey
DZYYWNZGJJMGEO-ISIHNOMYSA-N
SMILES
O=C(N[C@H]1C[C@H](C(=O)O)C1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM50237763 (preferred) BDBM50237763 (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:BDBM50237763 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50237763 Open - 10.1021/acs.jmedchem.6b01665 PMID: 28339198
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N[C@H]1C[C@H](C(=O)O)C1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049341/BDB049341.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049341/BDB049341.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049341/BDB049341.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049341/BDB049341.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049341/BDB049341.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237763 IC50 7 nM Very high DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237763 Ki <1 nM Very high DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1