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PROTAC RIPK degrader-2

E3L049692
Internal ID: BDB049692
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB049692/BDB049692.sdf
Basic Properties
Compound ID
E3L049692
Internal ID
BDB049692
Molecular formula
C52H65N7O11S3
Molecular weight
1060.331000
Exact mass
1059.390419
XLogP
6.8465
TPSA
229.7300
HBA / HBD
17 / 4
Rotatable bonds
24
Heavy atoms / rings
73 / 7
Activity summary
Kd unknown 500.00000000 nM
2 activity record(s) imported
InChIKey
RIEGJNXDHULIKM-GPPJZCFZSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOc2cc3nccc(Nc4ccc5scnc5c4)c3cc2S(=O)(=O)C(C)(C)C)C(C)(C)C)cc1
Aliases
BDBM50246759 (preferred) PROTAC RIPK degrader-2 (source_name) BDBM50246759 (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:BDBM50246759 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50246759 Open - 10.1016/j.ejmech.2019.04.036; 10.1021/acs.jmedchem.7b01272 PMID: 31035238; 29144739
PubChem CID91799297 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)COCCOCCOCCOCCOc2cc3nccc(Nc4ccc5scnc5c4)c3cc2S(=O)(=O)C(C)(C)C)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049692/BDB049692.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049692/BDB049692.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049692/BDB049692.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049692/BDB049692.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049692/BDB049692.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50246759 IC50 656 nM Moderate DOI: 10.1016/j.ejmech.2019.04.036
PMID: 31035238 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50246759 Kd 500 nM Moderate DOI: 10.1021/acs.jmedchem.7b01272
PMID: 29144739 		1