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BDBM50512888

E3L058527
Internal ID: BDB058527
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB058527/BDB058527.sdf
Basic Properties
Compound ID
E3L058527
Internal ID
BDB058527
Molecular formula
C29H32F2N6O5S
Molecular weight
614.675000
Exact mass
614.212296
XLogP
2.0509
TPSA
150.4600
HBA / HBD
8 / 3
Rotatable bonds
11
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 17.00000000 nM
3 activity record(s) imported
InChIKey
NUQBJGMKSYEDBZ-LGIRGXTLSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@@H]1c1cncc(Cc2ccc(F)cc2)n1
Aliases
BDBM50512888 (preferred) BDBM50512888 (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:BDBM50512888 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:BDBM50512888 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:BDBM50512888 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50512888 Open - 10.1021/acs.jmedchem.8b01668 PMID: 30676015
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](CNC(=O)c1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@@H]1c1cncc(Cc2ccc(F)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058527/BDB058527.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058527/BDB058527.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058527/BDB058527.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058527/BDB058527.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058527/BDB058527.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50512888 IC50 >200 nM Uncertain DOI: 10.1021/acs.jmedchem.8b01668
PMID: 30676015 		1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM50512888 IC50 353 nM Moderate DOI: 10.1021/acs.jmedchem.8b01668
PMID: 30676015 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50512888 IC50 17 nM High DOI: 10.1021/acs.jmedchem.8b01668
PMID: 30676015 		1