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BDBM13174

E3L000174
Internal ID: BDB000174
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000174/BDB000174.sdf
Basic Properties
Compound ID
E3L000174
Internal ID
BDB000174
Molecular formula
C31H42N4O4
Molecular weight
534.701000
Exact mass
534.320606
XLogP
3.3675
TPSA
99.7700
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
39 / 4
Activity summary
Kd unknown 5.00000000 nM
2 activity record(s) imported
InChIKey
QKPXPZYQPBWDHS-MCJAPYMPSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
Aliases
BDBM13174 (preferred) N-Methylalanyl-3-methylvalyl-4-phenoxy-N-(1,2,3,4-tetrahydronaphthalen-1-YL)prolinamide (source_name) BDBM13174 (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:BDBM13174 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM13174 Open - 10.1021/jm040037k; 10.1016/j.bmc.2013.06.055 PMID: 15317454; 23886811
PubChem CID5388929 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)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000174/BDB000174.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000174/BDB000174.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000174/BDB000174.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000174/BDB000174.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000174/BDB000174.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13174 Kd 5 nM Very high DOI: 10.1016/j.bmc.2013.06.055
PMID: 23886811 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13174 Kd 5 nM Very high DOI: 10.1021/jm040037k
PMID: 15317454 		1