< Back to small molecule database

BDBM50078361

E3L045434
Internal ID: BDB045434
Activity data available Local docking-ready structure
Dock with Q13489
Structure
/e3_file/ligand_db/generated/BDB045434/BDB045434.sdf
Basic Properties
Compound ID
E3L045434
Internal ID
BDB045434
Molecular formula
C34H42N8O7
Molecular weight
674.759000
Exact mass
674.317646
XLogP
1.3221
TPSA
214.9300
HBA / HBD
8 / 5
Rotatable bonds
18
Heavy atoms / rings
49 / 3
Activity summary
IC50 unknown 180.00000000 nM
1 activity record(s) imported
InChIKey
AITUWMHJRLZLLP-WQJHFXEDSA-N
SMILES
C#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCCN=[N+]=[N-])cc1)C(=O)O
Aliases
BDBM50078361 (preferred) BDBM50078361 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13489 BIRC3;API2;MIHC;RNF49
Baculoviral IAP repeat-containing protein 3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50078361 medium
; target=Baculoviral IAP repeat-containing protein 3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50078361 Open - 10.1021/jm501892g PMID: 25695766
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCCN=[N+]=[N-])cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045434/BDB045434.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045434/BDB045434.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045434/BDB045434.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045434/BDB045434.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045434/BDB045434.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM50078361 IC50 180 nM Moderate DOI: 10.1021/jm501892g
PMID: 25695766 		1