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BDBM50530583

E3L059545
Internal ID: BDB059545
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB059545/BDB059545.sdf
Basic Properties
Compound ID
E3L059545
Internal ID
BDB059545
Molecular formula
C29H33F5N4O6S
Molecular weight
660.662000
Exact mass
660.204097
XLogP
3.1759
TPSA
133.9100
HBA / HBD
7 / 3
Rotatable bonds
10
Heavy atoms / rings
45 / 4
Activity summary
IC50 unknown 11.00000000 nM
12 activity record(s) imported
InChIKey
PUZNQYGJYZGRFA-BYAIKGAQSA-N
SMILES
CN[C@@H](C)C(=O)NC(Cc1cc(C)c(C(F)(F)F)cc1F)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(OS(=O)(=O)F)cccc21
Aliases
BDBM50530583 (preferred) BDBM50530583 (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:BDBM50530583 medium
; target=E3 ubiquitin-protein ligase XIAP
Q13489 BIRC3;API2;MIHC;RNF49
Baculoviral IAP repeat-containing protein 3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50530583 medium
; target=Baculoviral IAP repeat-containing protein 3
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50530583 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50530583 Open - 10.1021/acs.jmedchem.9b01108 PMID: 31550155
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)NC(Cc1cc(C)c(C(F)(F)F)cc1F)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(OS(=O)(=O)F)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059545/BDB059545.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059545/BDB059545.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059545/BDB059545.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059545/BDB059545.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059545/BDB059545.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50530583 IC50 50 nM High DOI: 10.1021/acs.jmedchem.9b01108
PMID: 31550155 		2 source records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50530583 IC50 15 nM High DOI: 10.1021/acs.jmedchem.9b01108
PMID: 31550155 		2 source records
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM50530583 IC50 120 nM Moderate DOI: 10.1021/acs.jmedchem.9b01108
PMID: 31550155 		2 source records
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM50530583 IC50 13 nM High DOI: 10.1021/acs.jmedchem.9b01108
PMID: 31550155 		2 source records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50530583 IC50 11 nM High DOI: 10.1021/acs.jmedchem.9b01108
PMID: 31550155 		2 source records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50530583 IC50 74 nM High DOI: 10.1021/acs.jmedchem.9b01108
PMID: 31550155 		2 source records