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BDBM59446

E3L003145
Internal ID: BDB003145
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003145/BDB003145.sdf
Basic Properties
Compound ID
E3L003145
Internal ID
BDB003145
Molecular formula
C17H17N3O3S2
Molecular weight
375.475000
Exact mass
375.071133
XLogP
2.9353
TPSA
80.3200
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
URPNFSFXAOXXPP-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(C(=O)NC(=S)Nc2nc3c(s2)CCCC3)cc1
Aliases
BDBM59446 (preferred) Methyl 4-(((4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)carbamothioyl)carbamoyl)benzoate (source_name) BDBM59446 (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:BDBM59446 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59446 Open - 10.7270/Q2HD7T4S
PubChem CID4112660 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(C(=O)NC(=S)Nc2nc3c(s2)CCCC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003145/BDB003145.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003145/BDB003145.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003145/BDB003145.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003145/BDB003145.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003145/BDB003145.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59446 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1