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BDBM50314463

E3L052122
Internal ID: BDB052122
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q96CA5
Structure
/e3_file/ligand_db/generated/BDB052122/BDB052122.sdf
Basic Properties
Compound ID
E3L052122
Internal ID
BDB052122
Molecular formula
C31H36N4O4S
Molecular weight
560.720000
Exact mass
560.245727
XLogP
3.4899
TPSA
103.7900
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
Ki unknown 31000.00000000 nM
2 activity record(s) imported
InChIKey
CEVZTZIVXIOUAQ-OICBGKIFSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)c(C#CCO)s1)C1CCOCC1
Aliases
BDBM50314463 (preferred) BDBM50314463 (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:BDBM50314463 medium
; target=E3 ubiquitin-protein ligase XIAP
Q96CA5 BIRC7;KIAP;LIVIN;MLIAP;RNF50;UNQ5800/PRO19607/PRO21344
Baculoviral IAP repeat-containing protein 7		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50314463 medium
; target=Baculoviral IAP repeat-containing protein 7
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50314463 Open - 10.1016/j.bmcl.2010.02.021 PMID: 20189383
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]1c1nc(-c2cccc3ccccc23)c(C#CCO)s1)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052122/BDB052122.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052122/BDB052122.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052122/BDB052122.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052122/BDB052122.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052122/BDB052122.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 7
Q96CA5
E3 ligase component 		BindingDB:BDBM50314463 Ki 140000 nM Low DOI: 10.1016/j.bmcl.2010.02.021
PMID: 20189383 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50314463 Ki 31000 nM Low DOI: 10.1016/j.bmcl.2010.02.021
PMID: 20189383 		1