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US11236047, Example 264

E3L023492
Internal ID: BDB023492
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023492/BDB023492.sdf
Basic Properties
Compound ID
E3L023492
Internal ID
BDB023492
Molecular formula
C30H32Cl2N4O3
Molecular weight
567.517000
Exact mass
566.185146
XLogP
4.4877
TPSA
69.1400
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 43.00000000 nM
1 activity record(s) imported
InChIKey
PBBNOTCNGPJVQE-ILVBBMGSSA-N
SMILES
CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)CN3C[C@H]4C[C@@H]3CN4C)cc2C(=O)N1Cc1ccc(Cl)cn1
Aliases
BDBM535332 (preferred) US11236047, Example 264 (source_name) BDBM535332 (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:BDBM535332 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535332 Open - 10.7270/Q2XD14WT
PubChem CID137513243 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)CN3C[C@H]4C[C@@H]3CN4C)cc2C(=O)N1Cc1ccc(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023492/BDB023492.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023492/BDB023492.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023492/BDB023492.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023492/BDB023492.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023492/BDB023492.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535332 IC50 43 nM High DOI: 10.7270/Q2XD14WT 1