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BDBM50364515

E3L054121
Internal ID: BDB054121
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB054121/BDB054121.sdf
Basic Properties
Compound ID
E3L054121
Internal ID
BDB054121
Molecular formula
C24H38N4O2
Molecular weight
414.594000
Exact mass
414.299476
XLogP
2.4402
TPSA
73.4700
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 1690.00000000 nM
1 activity record(s) imported
InChIKey
GSHIVNXVDFLKOX-NYVOZVTQSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(Cc2ccccc2)C1)C1CCCCC1
Aliases
BDBM50364515 (preferred) (2S)-N-[(1S)-2-[[(3S)-1-benzylpiperidin-3-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (source_name) BDBM50364515 (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:BDBM50364515 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50364515 Open - 10.1016/j.bmcl.2011.12.109 PMID: 22264476
PubChem CID57390796 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(Cc2ccccc2)C1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054121/BDB054121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054121/BDB054121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054121/BDB054121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054121/BDB054121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054121/BDB054121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50364515 IC50 1690 nM Low DOI: 10.1016/j.bmcl.2011.12.109
PMID: 22264476 		1