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BDBM50425722

E3L055613
Internal ID: BDB055613
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489
Structure
/e3_file/ligand_db/generated/BDB055613/BDB055613.sdf
Basic Properties
Compound ID
E3L055613
Internal ID
BDB055613
Molecular formula
C29H41F2N5O4
Molecular weight
561.674000
Exact mass
561.312661
XLogP
2.2198
TPSA
103.0100
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 2.50000000 nM
2 activity record(s) imported
InChIKey
MLZKFPXFMPNAJV-IMZPRDNVSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCC(F)(F)CC1
Aliases
BDBM50425722 (preferred) BDBM50425722 (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:BDBM50425722 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:BDBM50425722 medium
; target=Baculoviral IAP repeat-containing protein 3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50425722 Open - 10.1021/jm301674z PMID: 23298277
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]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCC(F)(F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055613/BDB055613.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055613/BDB055613.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055613/BDB055613.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055613/BDB055613.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055613/BDB055613.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM50425722 IC50 2.5 nM Very high DOI: 10.1021/jm301674z
PMID: 23298277 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50425722 IC50 140 nM Moderate DOI: 10.1021/jm301674z
PMID: 23298277 		1