< Back to small molecule database

BDBM59491

E3L003190
Internal ID: BDB003190
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003190/BDB003190.sdf
Basic Properties
Compound ID
E3L003190
Internal ID
BDB003190
Molecular formula
C22H27F2NO2
Molecular weight
375.459000
Exact mass
375.200986
XLogP
4.4953
TPSA
32.7000
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
QFHCSMRWEZDPFT-UHFFFAOYSA-N
SMILES
OCC1(CCc2ccccc2)CCN(Cc2ccc(OC(F)F)cc2)CC1
Aliases
BDBM59491 (preferred) [1-[4-(Difluoromethoxy)benzyl]-4-(2-phenylethyl)piperidin-4-yl]methanol (source_name) BDBM59491 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM59491 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59491 Open - 10.7270/Q2HD7T4S
PubChem CID16190952 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OCC1(CCc2ccccc2)CCN(Cc2ccc(OC(F)F)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003190/BDB003190.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003190/BDB003190.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003190/BDB003190.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003190/BDB003190.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003190/BDB003190.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59491 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1