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US10576064, Example I-290

E3L018074
Internal ID: BDB018074
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB018074/BDB018074.sdf
Basic Properties
Compound ID
E3L018074
Internal ID
BDB018074
Molecular formula
C31H26Cl2FN3O4
Molecular weight
594.470000
Exact mass
593.128440
XLogP
5.6592
TPSA
98.7400
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
41 / 7
Activity summary
IC50 unknown 36.00000000 nM
1 activity record(s) imported
InChIKey
KACHZTMRZFNBSZ-GURVGDRESA-N
SMILES
O=C(O)c1ccc(-c2cc(Cl)c(F)c([C@H]3[C@@H]4C(=O)NCC[C@@H]4N(CC4CC4)[C@@]34C(=O)Nc3cc(Cl)ccc34)c2)cc1
Aliases
BDBM432048 (preferred) US10576064, Example I-290 (source_name) BDBM432048 (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:BDBM432048 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM432048 Open - 10.7270/Q2NC63KF
PubChem CID118639850 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(-c2cc(Cl)c(F)c([C@H]3[C@@H]4C(=O)NCC[C@@H]4N(CC4CC4)[C@@]34C(=O)Nc3cc(Cl)ccc34)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018074/BDB018074.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018074/BDB018074.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018074/BDB018074.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018074/BDB018074.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018074/BDB018074.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM432048 IC50 36 nM High DOI: 10.7270/Q2NC63KF 1