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BDBM50078362

E3L045435
Internal ID: BDB045435
Activity data available Local docking-ready structure
Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB045435/BDB045435.sdf
Basic Properties
Compound ID
E3L045435
Internal ID
BDB045435
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
EC50 unknown 36.00000000 nM
3 activity record(s) imported
InChIKey
NYEKMUKTEVUDDH-PDKMNWOWSA-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
BDBM50078362 (preferred) BDBM50078362 (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:BDBM50078362 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:BDBM50078362 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50078362 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/BDB045435/BDB045435.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045435/BDB045435.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045435/BDB045435.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045435/BDB045435.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045435/BDB045435.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50078362 EC50 6700 nM Low DOI: 10.1021/jm501892g
PMID: 25695766 		1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM50078362 IC50 110 nM Moderate DOI: 10.1021/jm501892g
PMID: 25695766 		1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM50078362 EC50 36 nM High DOI: 10.1021/jm501892g
PMID: 25695766 		1