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BDBM44306

E3L002350
Internal ID: BDB002350
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002350/BDB002350.sdf
Basic Properties
Compound ID
E3L002350
Internal ID
BDB002350
Molecular formula
C22H29BrN4O3
Molecular weight
477.403000
Exact mass
476.142303
XLogP
2.7942
TPSA
99.3300
HBA / HBD
4 / 4
Rotatable bonds
8
Heavy atoms / rings
30 / 2
Activity summary
IC50 unknown 11700.00000000 nM
1 activity record(s) imported
InChIKey
DKWZTVLJNRGHKI-NJSLBKSFSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(Br)c2ccccc12)C(C)C
Aliases
BDBM44306 (preferred) (2S)-N-[(2S)-1-[(4-bromanylnaphthalen-1-yl)amino]-1-oxidanylidene-propan-2-yl]-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide;methanoic acid (source_name) BDBM44306 (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:BDBM44306 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44306 Open - 10.7270/Q2FN14KV
PubChem CID44182186 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](C(=O)N[C@@H](C)C(=O)Nc1ccc(Br)c2ccccc12)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002350/BDB002350.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002350/BDB002350.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002350/BDB002350.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002350/BDB002350.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002350/BDB002350.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44306 IC50 11700 nM Low DOI: 10.7270/Q2FN14KV 1