< Back to small molecule database

BDBM50436875

E3L056124
Internal ID: BDB056124
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB056124/BDB056124.sdf
Basic Properties
Compound ID
E3L056124
Internal ID
BDB056124
Molecular formula
C33H47N5O5
Molecular weight
593.769000
Exact mass
593.357720
XLogP
3.5104
TPSA
137.6600
HBA / HBD
6 / 5
Rotatable bonds
15
Heavy atoms / rings
43 / 3
Activity summary
Ki unknown 670.00000000 nM
2 activity record(s) imported
InChIKey
OVEYZHGFBIYALJ-GXBVYBDKSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21)C(C)C
Aliases
BDBM50436875 (preferred) benzyl N-[(5S)-5-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-6-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]hexyl]carbamate (source_name) BDBM50436875 (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:BDBM50436875 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50436875 Open - 10.1016/j.bmcl.2013.04.096 PMID: 23743278
PubChem CID71713797 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](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056124/BDB056124.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056124/BDB056124.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056124/BDB056124.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056124/BDB056124.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056124/BDB056124.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50436875 Ki 670 nM Moderate DOI: 10.1016/j.bmcl.2013.04.096
PMID: 23743278 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50436875 Ki 4300 nM Low DOI: 10.1016/j.bmcl.2013.04.096
PMID: 23743278 		1