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BDBM13178

E3L000176
Internal ID: BDB000176
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000176/BDB000176.sdf
Basic Properties
Compound ID
E3L000176
Internal ID
BDB000176
Molecular formula
C32H44N4O4
Molecular weight
548.728000
Exact mass
548.336256
XLogP
3.7097
TPSA
90.9800
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 4
Activity summary
Kd > 1000.00000000 nM
1 activity record(s) imported
InChIKey
BUZJMOVADKEUOX-PQHTXYTPSA-N
SMILES
C[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C)N(C)C
Aliases
BDBM13178 (preferred) (2S,4S)-1-[(2S)-2-[(2S)-2-(dimethylamino)propanamido]-3,3-dimethylbutanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (source_name) BDBM13178 (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:BDBM13178 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM13178 Open - 10.1021/jm040037k PMID: 15317454
PubChem CID11432796 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C)N(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000176/BDB000176.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000176/BDB000176.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000176/BDB000176.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000176/BDB000176.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000176/BDB000176.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13178 Kd >1000 nM Moderate DOI: 10.1021/jm040037k
PMID: 15317454 		1