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BDBM50388970

E3L054831
Internal ID: BDB054831
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB054831/BDB054831.sdf
Basic Properties
Compound ID
E3L054831
Internal ID
BDB054831
Molecular formula
C30H40N4O3S
Molecular weight
536.742000
Exact mass
536.282112
XLogP
3.5092
TPSA
90.5400
HBA / HBD
5 / 3
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
Ki unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
VKVITVHQCQZPNY-PUUVEUEGSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CSC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1)C1CCCCC1
Aliases
BDBM50388970 (preferred) (4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,2-diphenylethyl)-1,3-thiazolidine-4-carboxamide (source_name) BDBM50388970 (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:BDBM50388970 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50388970 Open - 10.1021/jm300060k PMID: 22413863
PubChem CID57522799 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)N1CSC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054831/BDB054831.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054831/BDB054831.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054831/BDB054831.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054831/BDB054831.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054831/BDB054831.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50388970 Ki 190 nM Moderate DOI: 10.1021/jm300060k
PMID: 22413863 		1