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BDBM50364490

E3L054096
Internal ID: BDB054096
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB054096/BDB054096.sdf
Basic Properties
Compound ID
E3L054096
Internal ID
BDB054096
Molecular formula
C24H37F3N4O2
Molecular weight
470.580000
Exact mass
470.286861
XLogP
2.9673
TPSA
73.4700
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
33 / 2
Activity summary
IC50 unknown 49.00000000 nM
2 activity record(s) imported
InChIKey
ALFIBOPSIAUNIQ-FFZOFVMBSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(C(F)(F)F)cc2)C1)C(C)(C)C
Aliases
BDBM50364490 (preferred) (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]butanamide (source_name) BDBM50364490 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50364490 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50364490 Open - 10.1016/j.bmcl.2011.12.109 PMID: 22264476
PubChem CID57390699 Open -
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)N[C@H]1CCCN(CCc2ccc(C(F)(F)F)cc2)C1)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054096/BDB054096.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054096/BDB054096.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054096/BDB054096.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054096/BDB054096.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054096/BDB054096.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50364490 IC50 49 nM High DOI: 10.1016/j.bmcl.2011.12.109
PMID: 22264476 		1
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50364490 EC50 300 nM Moderate DOI: 10.1016/j.bmcl.2011.12.109
PMID: 22264476 		1