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BDBM50078363

E3L045436
Internal ID: BDB045436
Activity data available Local docking-ready structure
Dock with Q13489
Structure
/e3_file/ligand_db/generated/BDB045436/BDB045436.sdf
Basic Properties
Compound ID
E3L045436
Internal ID
BDB045436
Molecular formula
C37H47N9O7
Molecular weight
729.839000
Exact mass
729.359845
XLogP
0.5931
TPSA
216.7500
HBA / HBD
9 / 6
Rotatable bonds
8
Heavy atoms / rings
53 / 6
Activity summary
IC50 unknown 232.00000000 nM
1 activity record(s) imported
InChIKey
NYEKMUKTEVUDDH-QFLASJJUSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)O)Cc1ccc(cc1)NC(=O)CCc1cn2nn1)C(C)C
Aliases
BDBM50078363 (preferred) BDBM50078363 (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:BDBM50078363 medium
; target=Baculoviral IAP repeat-containing protein 3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50078363 Open - 10.1021/jm501892g PMID: 25695766
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]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)O)Cc1ccc(cc1)NC(=O)CCc1cn2nn1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045436/BDB045436.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045436/BDB045436.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045436/BDB045436.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045436/BDB045436.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045436/BDB045436.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM50078363 IC50 232 nM Moderate DOI: 10.1021/jm501892g
PMID: 25695766 		1