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BDBM44304

E3L002348
Internal ID: BDB002348
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002348/BDB002348.sdf
Basic Properties
Compound ID
E3L002348
Internal ID
BDB002348
Molecular formula
C22H28N4O3
Molecular weight
396.491000
Exact mass
396.216141
XLogP
1.8835
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 59600.00000000 nM
1 activity record(s) imported
InChIKey
BJKRLBLENJZJRC-KXBFYZLASA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CCCCN(CC(=O)Nc2cccc3ccccc23)C1=O
Aliases
BDBM44304 (preferred) methanoic acid;(2S)-2-(methylamino)-N-[(3S)-1-[2-(naphthalen-1-ylamino)-2-oxidanylidene-ethyl]-2-oxidanylidene-azepan-3-yl]propanamide (source_name) BDBM44304 (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:BDBM44304 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44304 Open - 10.7270/Q2FN14KV
PubChem CID44182182 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)N[C@H]1CCCCN(CC(=O)Nc2cccc3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002348/BDB002348.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002348/BDB002348.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002348/BDB002348.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002348/BDB002348.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002348/BDB002348.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44304 IC50 59600 nM Low DOI: 10.7270/Q2FN14KV 1