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US11236047, Example 180

E3L023545
Internal ID: BDB023545
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023545/BDB023545.sdf
Basic Properties
Compound ID
E3L023545
Internal ID
BDB023545
Molecular formula
C32H30Cl2FN5O4
Molecular weight
638.527000
Exact mass
637.165888
XLogP
5.1389
TPSA
123.5700
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 0.95000000 nM
1 activity record(s) imported
InChIKey
DCAVGHLCTQJYEH-BDJZEIKTSA-N
SMILES
CCn1cc(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cn2)[C@@]3(OCC2(C(N)=O)CC2)c2ccc(Cl)cc2)cn1
Aliases
BDBM535401 (preferred) US11236047, Example 180 (source_name) BDBM535401 (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:BDBM535401 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535401 Open - 10.7270/Q2XD14WT
PubChem CID135282574 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cn2)[C@@]3(OCC2(C(N)=O)CC2)c2ccc(Cl)cc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023545/BDB023545.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023545/BDB023545.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023545/BDB023545.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023545/BDB023545.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023545/BDB023545.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535401 IC50 0.95 nM Very high DOI: 10.7270/Q2XD14WT 1