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BDBM59500

E3L003199
Internal ID: BDB003199
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003199/BDB003199.sdf
Basic Properties
Compound ID
E3L003199
Internal ID
BDB003199
Molecular formula
C19H17BrN4S
Molecular weight
413.344000
Exact mass
412.035730
XLogP
4.4476
TPSA
33.0900
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
NEXFDPZULDRQTM-UHFFFAOYSA-N
SMILES
S=C(Nc1ccc(Br)cc1)N1CCn2cccc2C1c1cccnc1
Aliases
BDBM59500 (preferred) N-(4-bromophenyl)-1-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carbothioamide (source_name) BDBM59500 (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:BDBM59500 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59500 Open - 10.7270/Q2HD7T4S
PubChem CID4584216 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready S=C(Nc1ccc(Br)cc1)N1CCn2cccc2C1c1cccnc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003199/BDB003199.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003199/BDB003199.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003199/BDB003199.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003199/BDB003199.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003199/BDB003199.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59500 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1