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US10576064, Example I-25

E3L017987
Internal ID: BDB017987
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017987/BDB017987.sdf
Basic Properties
Compound ID
E3L017987
Internal ID
BDB017987
Molecular formula
C24H22ClFIN3O2
Molecular weight
565.814000
Exact mass
565.042931
XLogP
4.2452
TPSA
61.4400
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 324.00000000 nM
1 activity record(s) imported
InChIKey
PYECWGGXFHYXAA-CMCWBKRRSA-N
SMILES
O=C1NCC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(I)ccc31)N2CC1CC1
Aliases
BDBM431949 (preferred) US10576064, Example I-25 (source_name) BDBM431949 (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:BDBM431949 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM431949 Open - 10.7270/Q2NC63KF
PubChem CID118641438 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(I)ccc31)N2CC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017987/BDB017987.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017987/BDB017987.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017987/BDB017987.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017987/BDB017987.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017987/BDB017987.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM431949 IC50 324 nM Moderate DOI: 10.7270/Q2NC63KF 1