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BDBM50631171

E3L064251
Internal ID: BDB064251
Activity data available Local docking-ready structure
Dock with A4D1P6
Structure
/e3_file/ligand_db/generated/BDB064251/BDB064251.sdf
Basic Properties
Compound ID
E3L064251
Internal ID
BDB064251
Molecular formula
C17H14ClN3O2S
Molecular weight
359.838000
Exact mass
359.049525
XLogP
3.4471
TPSA
67.0100
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
Kd unknown 8000.00000000 nM
1 activity record(s) imported
InChIKey
SEUCOARRLOTMHQ-UHFFFAOYSA-N
SMILES
O=C(NC1(c2ccc(Cl)cc2)COC1)c1ccc(-c2cc[nH]n2)s1
Aliases
BDBM50631171 (preferred) N-[3-(4-chlorophenyl)oxetan-3-yl]-5-(1H-pyrazol-5-yl)thiophene-2-carboxamide (source_name) BDBM50631171 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
A4D1P6 WDR91;HSPC049
WD repeat-containing protein 91		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50631171 medium
; target=WD repeat-containing protein 91
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631171 Open - 10.1021/acs.jmedchem.3c01471 PMID: 37996079
PubChem CID166401806 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1(c2ccc(Cl)cc2)COC1)c1ccc(-c2cc[nH]n2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064251/BDB064251.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064251/BDB064251.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064251/BDB064251.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064251/BDB064251.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064251/BDB064251.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 91
A4D1P6
E3 ligase component 		BindingDB:BDBM50631171 Kd 8000 nM Low DOI: 10.1021/acs.jmedchem.3c01471
PMID: 37996079 		1