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4-[(5-Bromopyridine-3-carbonyl)amino]butanoic acid

E3L003093
Internal ID: BDB003093
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003093/BDB003093.sdf
Basic Properties
Compound ID
E3L003093
Internal ID
BDB003093
Molecular formula
C10H11BrN2O3
Molecular weight
287.113000
Exact mass
285.995304
XLogP
1.4387
TPSA
79.2900
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
16 / 1
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
RNPIEIFEHJKBGP-UHFFFAOYSA-N
SMILES
O=C(O)CCCNC(=O)c1cncc(Br)c1
Aliases
BDBM59394 (preferred) 4-[(5-Bromopyridine-3-carbonyl)amino]butanoic acid (source_name) BDBM59394 (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:BDBM59394 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59394 Open - 10.7270/Q2HD7T4S
PubChem CID1893245 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCCNC(=O)c1cncc(Br)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003093/BDB003093.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003093/BDB003093.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003093/BDB003093.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003093/BDB003093.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003093/BDB003093.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59394 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1