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BDBM59408

E3L003107
Internal ID: BDB003107
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003107/BDB003107.sdf
Basic Properties
Compound ID
E3L003107
Internal ID
BDB003107
Molecular formula
C19H15ClN2O3S
Molecular weight
386.860000
Exact mass
386.049191
XLogP
5.1545
TPSA
57.2600
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
NUMFFXOKXKIBLB-UHFFFAOYSA-N
SMILES
COC(=O)c1cc2sccc2n1Cc1nc(-c2cccc(Cl)c2)oc1C
Aliases
BDBM59408 (preferred) 4-[[2-(3-Chlorophenyl)-5-methyl-4-oxazolyl]methyl]-5-thieno[3,2-b]pyrrolecarboxylic acid methyl ester (source_name) BDBM59408 (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:BDBM59408 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59408 Open - 10.7270/Q2HD7T4S
PubChem CID9550442 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cc2sccc2n1Cc1nc(-c2cccc(Cl)c2)oc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003107/BDB003107.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003107/BDB003107.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003107/BDB003107.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003107/BDB003107.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003107/BDB003107.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59408 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1