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BDBM44290

E3L002334
Internal ID: BDB002334
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002334/BDB002334.sdf
Basic Properties
Compound ID
E3L002334
Internal ID
BDB002334
Molecular formula
C23H30N4O3
Molecular weight
410.518000
Exact mass
410.231791
XLogP
2.2720
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 38700.00000000 nM
1 activity record(s) imported
InChIKey
AAZPNUJADMFDPJ-YRNRMSPPSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CCCCN([C@H](C)C(=O)Nc2cccc3ccccc23)C1=O
Aliases
BDBM44290 (preferred) (2S)-2-(methylamino)-N-[(3S)-1-[(2R)-1-(1-naphthalenylamino)-1-oxopropan-2-yl]-2-oxo-3-azepanyl]propanamide (source_name) BDBM44290 (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:BDBM44290 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44290 Open - 10.7270/Q2FN14KV
PubChem CID44182151 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([C@H](C)C(=O)Nc2cccc3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002334/BDB002334.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002334/BDB002334.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002334/BDB002334.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002334/BDB002334.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002334/BDB002334.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44290 IC50 38700 nM Low DOI: 10.7270/Q2FN14KV 1