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Me-Ala-Chg-Pro-NHBn(4-Cl)

E3L054834
Internal ID: BDB054834
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB054834/BDB054834.sdf
Basic Properties
Compound ID
E3L054834
Internal ID
BDB054834
Molecular formula
C24H35ClN4O3
Molecular weight
463.022000
Exact mass
462.239769
XLogP
2.6202
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
Ki unknown 700.00000000 nM
1 activity record(s) imported
InChIKey
MNWPVYOXWIATDM-NDXORKPFSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(Cl)cc1)C1CCCCC1
Aliases
BDBM50388973 (preferred) Me-Ala-Chg-Pro-NHBn(4-Cl) (source_name) BDBM50388973 (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:BDBM50388973 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50388973 Open - 10.1021/jm300060k PMID: 22413863
PubChem CID57522926 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)N1CCC[C@H]1C(=O)NCc1ccc(Cl)cc1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054834/BDB054834.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054834/BDB054834.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054834/BDB054834.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054834/BDB054834.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054834/BDB054834.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50388973 Ki 700 nM Moderate DOI: 10.1021/jm300060k
PMID: 22413863 		1