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BDBM59457

E3L003156
Internal ID: BDB003156
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003156/BDB003156.sdf
Basic Properties
Compound ID
E3L003156
Internal ID
BDB003156
Molecular formula
C18H15ClF2N2O2S2
Molecular weight
428.913000
Exact mass
428.023154
XLogP
3.8932
TPSA
49.7400
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
DEVCPJJPBHURQL-UHFFFAOYSA-N
SMILES
O=S1(=O)CC2N=C(N(Cc3c(F)cccc3Cl)c3ccccc3F)SC2C1
Aliases
BDBM59457 (preferred) (2-Chloro-6-fluoro-benzyl)-(5,5-diketo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl)-(2-fluorophenyl)amine (source_name) BDBM59457 (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:BDBM59457 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59457 Open - 10.7270/Q2HD7T4S
PubChem CID15944857 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S1(=O)CC2N=C(N(Cc3c(F)cccc3Cl)c3ccccc3F)SC2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003156/BDB003156.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003156/BDB003156.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003156/BDB003156.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003156/BDB003156.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003156/BDB003156.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59457 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1