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BDBM50388971

E3L054832
Internal ID: BDB054832
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB054832/BDB054832.sdf
Basic Properties
Compound ID
E3L054832
Internal ID
BDB054832
Molecular formula
C31H42N4O3
Molecular weight
518.702000
Exact mass
518.325691
XLogP
3.4546
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
12
Heavy atoms / rings
38 / 4
Activity summary
Ki unknown 7600.00000000 nM
1 activity record(s) imported
InChIKey
SDUJONKIPUMXGG-FAQZDJIUSA-N
SMILES
CC(C)[C@H](NC(=O)[C@H](C)NCC1CC1)C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1
Aliases
BDBM50388971 (preferred) (2S)-1-[(2S)-2-[[(2S)-2-(cyclopropylmethylamino)propanoyl]amino]-3-methylbutanoyl]-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide (source_name) BDBM50388971 (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:BDBM50388971 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50388971 Open - 10.1021/jm300060k PMID: 22413863
PubChem CID57522923 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)NCC1CC1)C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054832/BDB054832.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054832/BDB054832.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054832/BDB054832.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054832/BDB054832.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054832/BDB054832.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50388971 Ki 7600 nM Low DOI: 10.1021/jm300060k
PMID: 22413863 		1