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US10576064, Example I-288

E3L018073
Internal ID: BDB018073
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB018073/BDB018073.sdf
Basic Properties
Compound ID
E3L018073
Internal ID
BDB018073
Molecular formula
C29H24Cl2FN5O3
Molecular weight
580.447000
Exact mass
579.124023
XLogP
4.3148
TPSA
108.6300
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
40 / 7
Activity summary
IC50 unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
BJZXIXJLALJMFM-LQZKXZFMSA-N
SMILES
NC(=O)c1ccc(N2C[C@H]3[C@@H](C2=O)[C@H](c2ccnc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1
Aliases
BDBM432047 (preferred) US10576064, Example I-288 (source_name) BDBM432047 (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:BDBM432047 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM432047 Open - 10.7270/Q2NC63KF
PubChem CID118636569 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccc(N2C[C@H]3[C@@H](C2=O)[C@H](c2ccnc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018073/BDB018073.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018073/BDB018073.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018073/BDB018073.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018073/BDB018073.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018073/BDB018073.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM432047 IC50 8 nM Very high DOI: 10.7270/Q2NC63KF 1