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BDBM59404

E3L003103
Internal ID: BDB003103
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003103/BDB003103.sdf
Basic Properties
Compound ID
E3L003103
Internal ID
BDB003103
Molecular formula
C16H13BrN2OS
Molecular weight
361.264000
Exact mass
359.993196
XLogP
4.8620
TPSA
34.0300
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
JDJVFBUWGDUOPP-UHFFFAOYSA-N
SMILES
Cc1c(Br)cccc1NC(=O)c1sccc1-n1cccc1
Aliases
BDBM59404 (preferred) N-(3-bromo-2-methylphenyl)-3-(1H-pyrrol-1-yl)-2-thiophenecarboxamide (source_name) BDBM59404 (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:BDBM59404 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59404 Open - 10.7270/Q2HD7T4S
PubChem CID1477680 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Br)cccc1NC(=O)c1sccc1-n1cccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003103/BDB003103.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003103/BDB003103.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003103/BDB003103.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003103/BDB003103.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003103/BDB003103.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59404 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1