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BDBM50594927

E3L062235
Internal ID: BDB062235
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB062235/BDB062235.sdf
Basic Properties
Compound ID
E3L062235
Internal ID
BDB062235
Molecular formula
C76H88Cl4N10O11
Molecular weight
1459.411000
Exact mass
1456.538814
XLogP
12.2930
TPSA
216.7900
HBA / HBD
13 / 2
Rotatable bonds
26
Heavy atoms / rings
101 / 10
Activity summary
Ki unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
BYXQFJDQDXLTHH-UHFFFAOYSA-N
SMILES
CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)NCCOCCOCCOCCNC(=O)CN2CCN(C(=O)N3C(c4ccc(C(C)(C)C)cc4OCC)=NC(c4ccc(Cl)cc4)C3c3ccc(Cl)cc3)CC2=O)C(=O)C1
Aliases
BDBM50594927 (preferred) BDBM50594927 (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:BDBM50594927 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594927 Open - 10.7270/Q2JD51TS PMID: 35092900
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)NCCOCCOCCOCCNC(=O)CN2CCN(C(=O)N3C(c4ccc(C(C)(C)C)cc4OCC)=NC(c4ccc(Cl)cc4)C3c3ccc(Cl)cc3)CC2=O)C(=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062235/BDB062235.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062235/BDB062235.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062235/BDB062235.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062235/BDB062235.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062235/BDB062235.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50594927 Ki 100 nM High DOI: 10.7270/Q2JD51TS
PMID: 35092900 		1