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BDBM144638

E3L006311
Internal ID: BDB006311
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006311/BDB006311.sdf
Basic Properties
Compound ID
E3L006311
Internal ID
BDB006311
Molecular formula
C37H41Cl2FN2O7S
Molecular weight
747.713000
Exact mass
746.199556
XLogP
7.9235
TPSA
130.0800
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
50 / 5
Activity summary
Kd unknown 0.25700000 nM
2 activity record(s) imported
InChIKey
QGOICCMBEDDFCI-NXQGQTBASA-N
SMILES
COc1cc(NC(=O)C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)c(F)c3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)ccc1C(=O)O
Aliases
BDBM144638 (preferred) BDBM144638 (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:BDBM144638 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM144638 Open - 10.1021/jm501550p PMID: 25384157
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(NC(=O)C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)c(F)c3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)ccc1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006311/BDB006311.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006311/BDB006311.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006311/BDB006311.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006311/BDB006311.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006311/BDB006311.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM144638 IC50 0.6 nM Very high DOI: 10.1021/jm501550p
PMID: 25384157 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM144638 Kd 0.257 nM Very high DOI: 10.1021/jm501550p
PMID: 25384157 		1