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PROTAC SOS1 degrader-1

E3L062587
Internal ID: BDB062587
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB062587/BDB062587.sdf
Basic Properties
Compound ID
E3L062587
Internal ID
BDB062587
Molecular formula
C57H76ClFN10O4S
Molecular weight
1051.819000
Exact mass
1050.544428
XLogP
8.5583
TPSA
151.2000
HBA / HBD
11 / 4
Rotatable bonds
19
Heavy atoms / rings
74 / 9
Activity summary
Kd unknown 56.00000000 nM
1 activity record(s) imported
InChIKey
AZBRWXRYNYEDKG-VWELVXIZSA-N
SMILES
Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(N4CCN(CCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cc(Cl)cc32)cc(C)c1F
Aliases
BDBM50604004 (preferred) PROTAC SOS1 degrader-1 (source_name) BDBM50604004 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q15369 ELOC;TCEB1
Elongin-C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50604004 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50604004 Open - 10.7270/Q2CF9V6Z PMID: 35230841
PubChem CID163409083 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(N4CCN(CCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cc(Cl)cc32)cc(C)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062587/BDB062587.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062587/BDB062587.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062587/BDB062587.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062587/BDB062587.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062587/BDB062587.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50604004 Kd 56 nM High DOI: 10.7270/Q2CF9V6Z
PMID: 35230841 		1