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BDBM13146

E3L000147
Internal ID: BDB000147
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000147/BDB000147.sdf
Basic Properties
Compound ID
E3L000147
Internal ID
BDB000147
Molecular formula
C20H36N4O3
Molecular weight
380.533000
Exact mass
380.278741
XLogP
1.1619
TPSA
104.5300
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
27 / 2
Activity summary
Ki unknown 1270.00000000 nM
1 activity record(s) imported
InChIKey
UETWNTWJPLMFAF-XIRDDKMYSA-N
SMILES
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCC1CCCCC1
Aliases
BDBM13146 (preferred) (2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide (source_name) BDBM13146 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM13146 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM13146 Open - 10.1016/j.bmcl.2004.11.008 PMID: 15664859
PubChem CID11176463 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCC1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000147/BDB000147.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000147/BDB000147.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000147/BDB000147.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000147/BDB000147.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000147/BDB000147.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13146 Ki 1270 nM Low DOI: 10.1016/j.bmcl.2004.11.008
PMID: 15664859 		1