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US10576064, Example I-7

E3L017978
Internal ID: BDB017978
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017978/BDB017978.sdf
Basic Properties
Compound ID
E3L017978
Internal ID
BDB017978
Molecular formula
C29H27Cl2N3O3
Molecular weight
536.459000
Exact mass
535.142947
XLogP
5.3438
TPSA
70.6700
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
CBQPGXSMFYHCRJ-XWDJFTLGSA-N
SMILES
CCOc1cccc(CN2[C@H]3CCNC(=O)[C@H]3[C@H](c3cccc(Cl)c3)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
Aliases
BDBM431940 (preferred) US10576064, Example I-7 (source_name) BDBM431940 (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:BDBM431940 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM431940 Open - 10.7270/Q2NC63KF
PubChem CID118641810 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cccc(CN2[C@H]3CCNC(=O)[C@H]3[C@H](c3cccc(Cl)c3)[C@]23C(=O)Nc2cc(Cl)ccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017978/BDB017978.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017978/BDB017978.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017978/BDB017978.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017978/BDB017978.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017978/BDB017978.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM431940 IC50 30 nM High DOI: 10.7270/Q2NC63KF 1