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TBK1 PROTAC 3i

E3L056985
Internal ID: BDB056985
Activity data available Local docking-ready structure
Dock with P40337 Dock with Q15369 Dock with Q15370
Structure
/e3_file/ligand_db/generated/BDB056985/BDB056985.sdf
Basic Properties
Compound ID
E3L056985
Internal ID
BDB056985
Molecular formula
C53H74BrN9O9S
Molecular weight
1093.200000
Exact mass
1091.451358
XLogP
7.2732
TPSA
218.7000
HBA / HBD
15 / 5
Rotatable bonds
30
Heavy atoms / rings
73 / 6
Activity summary
IC50 unknown 4900.00000000 nM
3 activity record(s) imported
InChIKey
QMGHHBHPDDAGGO-IIWOMYBWSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(Br)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1
Aliases
BDBM50459898 (preferred) TBK1 PROTAC 3i (source_name) BDBM50459898 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P40337 VHL
von Hippel-Lindau disease tumor suppressor		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50459898 medium
; target=Hypoxia-inducible factor 1-alpha
Q15369 ELOC;TCEB1
Elongin-C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50459898 medium
; target=Hypoxia-inducible factor 1-alpha
Q15370 ELOB;TCEB2
Elongin-B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50459898 medium
; target=Hypoxia-inducible factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50459898 Open - 10.1021/acs.jmedchem.7b00635 PMID: 28692295
PubChem CID124108661 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(Br)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056985/BDB056985.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056985/BDB056985.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056985/BDB056985.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056985/BDB056985.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056985/BDB056985.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Hypoxia-inducible factor 1-alpha
Q15369
E3 ligase component 		BindingDB:BDBM50459898 IC50 4900 nM Low DOI: 10.1021/acs.jmedchem.7b00635
PMID: 28692295 		1
Hypoxia-inducible factor 1-alpha
Q15370
E3 ligase component 		BindingDB:BDBM50459898 IC50 4900 nM Low DOI: 10.1021/acs.jmedchem.7b00635
PMID: 28692295 		1
Hypoxia-inducible factor 1-alpha
P40337
E3 ligase component 		BindingDB:BDBM50459898 IC50 4900 nM Low DOI: 10.1021/acs.jmedchem.7b00635
PMID: 28692295 		1