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US10576064, Example I-200

E3L018022
Internal ID: BDB018022
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB018022/BDB018022.sdf
Basic Properties
Compound ID
E3L018022
Internal ID
BDB018022
Molecular formula
C33H30Cl2FN3O5
Molecular weight
638.523000
Exact mass
637.154655
XLogP
6.3079
TPSA
99.1800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
44 / 7
Activity summary
IC50 unknown 134.00000000 nM
1 activity record(s) imported
InChIKey
ZUKLNSFUDLMAOA-JLLCTVPFSA-N
SMILES
COc1cc(C(=O)O)ccc1N1CC[C@H]2[C@@H](C1=O)[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CCC1
Aliases
BDBM431993 (preferred) US10576064, Example I-200 (source_name) BDBM431993 (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:BDBM431993 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM431993 Open - 10.7270/Q2NC63KF
PubChem CID118636522 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)O)ccc1N1CC[C@H]2[C@@H](C1=O)[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018022/BDB018022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018022/BDB018022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018022/BDB018022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018022/BDB018022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018022/BDB018022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM431993 IC50 134 nM Moderate DOI: 10.7270/Q2NC63KF 1