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BDBM50538571

E3L059850
Internal ID: BDB059850
Activity data available Local docking-ready structure
Dock with P09936 Dock with Q6GQQ9
Structure
/e3_file/ligand_db/generated/BDB059850/BDB059850.sdf
Basic Properties
Compound ID
E3L059850
Internal ID
BDB059850
Molecular formula
C28H30ClN3O3S
Molecular weight
524.086000
Exact mass
523.169641
XLogP
5.4429
TPSA
71.5300
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
LSPPODQSTNTKTE-AAORLSLPSA-N
SMILES
Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@@H]1CCNC[C@@H]1C
Aliases
BDBM50538571 (preferred) 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (source_name) BDBM50538571 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09936 UCHL1
Ubiquitin carboxyl-terminal hydrolase isozyme L1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50538571 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Q6GQQ9 OTUD7B;ZA20D1
OTU domain-containing protein 7B (EC 3.4.19.12) (Cellular zinc finger anti-NF-kappa-B protein) (Cezanne) (Zinc finger A20 domain-containing protein 1) (Zinc finger protein Cezanne)		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50538571 medium
; target=OTU domain-containing protein 7B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50538571 Open - 10.1021/acs.jmedchem.0c00245 PMID: 32302140
PubChem CID138609936 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@@H]1CCNC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059850/BDB059850.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059850/BDB059850.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059850/BDB059850.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059850/BDB059850.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059850/BDB059850.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM50538571 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.0c00245
PMID: 32302140 		1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50538571 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.0c00245
PMID: 32302140 		1