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US10576064, Example I-236

E3L018042
Internal ID: BDB018042
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB018042/BDB018042.sdf
Basic Properties
Compound ID
E3L018042
Internal ID
BDB018042
Molecular formula
C32H28Cl2FN3O4
Molecular weight
608.497000
Exact mass
607.144090
XLogP
6.2993
TPSA
89.9500
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 488.00000000 nM
1 activity record(s) imported
InChIKey
ZMJCOYHKPNQQTR-NIWNGRQCSA-N
SMILES
O=C(O)c1ccc(N2C[C@@H]3[C@H](C2=O)[C@@H](c2cccc(Cl)c2F)[C@@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CCCC2)cc1
Aliases
BDBM432015 (preferred) US10576064, Example I-236 (source_name) BDBM432015 (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:BDBM432015 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM432015 Open - 10.7270/Q2NC63KF
PubChem CID118636540 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(N2C[C@@H]3[C@H](C2=O)[C@@H](c2cccc(Cl)c2F)[C@@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CCCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018042/BDB018042.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018042/BDB018042.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018042/BDB018042.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018042/BDB018042.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018042/BDB018042.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM432015 IC50 488 nM Moderate DOI: 10.7270/Q2NC63KF 1