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BDBM50631180

E3L064260
Internal ID: BDB064260
Activity data available Local docking-ready structure
Dock with A4D1P6
Structure
/e3_file/ligand_db/generated/BDB064260/BDB064260.sdf
Basic Properties
Compound ID
E3L064260
Internal ID
BDB064260
Molecular formula
C18H15ClN4O2
Molecular weight
354.797000
Exact mass
354.088353
XLogP
2.5209
TPSA
90.1300
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
Kd unknown 42000.00000000 nM
1 activity record(s) imported
InChIKey
ASXJPKLCDSLKGQ-UHFFFAOYSA-N
SMILES
Nc1ncnc2ccc(C(=O)NC3(c4ccc(Cl)cc4)COC3)cc12
Aliases
BDBM50631180 (preferred) 4-amino-N-[3-(4-chlorophenyl)oxetan-3-yl]quinazoline-6-carboxamide (source_name) BDBM50631180 (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:BDBM50631180 medium
; target=WD repeat-containing protein 91
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631180 Open - 10.1021/acs.jmedchem.3c01471 PMID: 37996079
PubChem CID172469714 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2ccc(C(=O)NC3(c4ccc(Cl)cc4)COC3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064260/BDB064260.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064260/BDB064260.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064260/BDB064260.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064260/BDB064260.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064260/BDB064260.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 91
A4D1P6
E3 ligase component 		BindingDB:BDBM50631180 Kd 42000 nM Low DOI: 10.1021/acs.jmedchem.3c01471
PMID: 37996079 		1