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BDBM50631179

E3L064259
Internal ID: BDB064259
Activity data available Local docking-ready structure
Dock with A4D1P6
Structure
/e3_file/ligand_db/generated/BDB064259/BDB064259.sdf
Basic Properties
Compound ID
E3L064259
Internal ID
BDB064259
Molecular formula
C22H26ClN3O3
Molecular weight
415.921000
Exact mass
415.166269
XLogP
2.8952
TPSA
95.6600
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
Kd unknown 14000.00000000 nM
1 activity record(s) imported
InChIKey
JSDBWYJUXBUVJL-UHFFFAOYSA-N
SMILES
NC(=O)C1CCCN(c2ccc(C(=O)NC(CCO)c3ccc(Cl)cc3)cc2)C1
Aliases
BDBM50631179 (preferred) 1-[4-[[1-(4-Chlorophenyl)-3-hydroxypropyl]carbamoyl]phenyl]piperidine-3-carboxamide (source_name) BDBM50631179 (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:BDBM50631179 medium
; target=WD repeat-containing protein 91
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631179 Open - 10.1021/acs.jmedchem.3c01471 PMID: 37996079
PubChem CID166207984 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)C1CCCN(c2ccc(C(=O)NC(CCO)c3ccc(Cl)cc3)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064259/BDB064259.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064259/BDB064259.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064259/BDB064259.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064259/BDB064259.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064259/BDB064259.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 91
A4D1P6
E3 ligase component 		BindingDB:BDBM50631179 Kd 14000 nM Low DOI: 10.1021/acs.jmedchem.3c01471
PMID: 37996079 		1