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BDBM50446193

E3L056552
Internal ID: BDB056552
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056552/BDB056552.sdf
Basic Properties
Compound ID
E3L056552
Internal ID
BDB056552
Molecular formula
C29H28Cl2FN3O5S
Molecular weight
620.530000
Exact mass
619.111076
XLogP
6.2898
TPSA
116.7600
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 57.00000000 nM
1 activity record(s) imported
InChIKey
YXQHJKFKRZDXHV-RPMQLHGRSA-N
SMILES
COc1cc(C(=O)O)ccc1NC(=O)[C@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)sc32)[C@@H]1c1cccc(Cl)c1F
Aliases
BDBM50446193 (preferred) BDBM50446193 (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:BDBM50446193 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446193 Open - 10.1021/ml400359z PMID: 24900784
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)O)ccc1NC(=O)[C@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)sc32)[C@@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056552/BDB056552.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056552/BDB056552.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056552/BDB056552.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056552/BDB056552.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056552/BDB056552.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50446193 IC50 57 nM High DOI: 10.1021/ml400359z
PMID: 24900784 		1