< Back to small molecule database

BDBM44309

E3L002353
Internal ID: BDB002353
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002353/BDB002353.sdf
Basic Properties
Compound ID
E3L002353
Internal ID
BDB002353
Molecular formula
C17H21N5O3
Molecular weight
343.387000
Exact mass
343.164440
XLogP
0.5380
TPSA
104.2600
HBA / HBD
5 / 4
Rotatable bonds
7
Heavy atoms / rings
25 / 2
Activity summary
IC50 unknown 43200.00000000 nM
2 activity record(s) imported
InChIKey
PAGVSARKFGGUPK-LBPRGKRZSA-N
SMILES
CN[C@@H](C)C(=O)Nc1cccn(CC(=O)NNc2ccccc2)c1=O
Aliases
BDBM44309 (preferred) formic acid;(2S)-2-(methylamino)-N-[2-oxo-1-[2-oxo-2-(phenylhydrazo)ethyl]-3-pyridinyl]propanamide (source_name) BDBM44309 (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:BDBM44309 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44309 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID44182198 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)Nc1cccn(CC(=O)NNc2ccccc2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002353/BDB002353.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002353/BDB002353.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002353/BDB002353.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002353/BDB002353.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002353/BDB002353.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44309 IC50 43200 nM Low DOI: 10.7270/Q29W0CWK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44309 IC50 65300 nM Low DOI: 10.7270/Q2FN14KV 1