< Back to small molecule database

BDBM50336823

E3L053021
Internal ID: BDB053021
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB053021/BDB053021.sdf
Basic Properties
Compound ID
E3L053021
Internal ID
BDB053021
Molecular formula
C28H39N5O3
Molecular weight
493.652000
Exact mass
493.305290
XLogP
1.9129
TPSA
107.7700
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
36 / 3
Activity summary
Kd unknown 21600.00000000 nM
2 activity record(s) imported
InChIKey
DRVHIROAQBIACT-PXTRNLTBSA-N
SMILES
CCN1CCN(C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(C(=O)NC(c2ccccc2)c2ccccc2)C1
Aliases
BDBM50336823 (preferred) 1-((S)-2-((S)-2-Aminopropanamido)-3-methylbutanoyl)-N-benzhydryl-4-ethylpiperazine-2-carboxamide 2,2,2-Trifluoroacetate (source_name) BDBM50336823 (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:BDBM50336823 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50336823 Open - 10.1021/jm101341m PMID: 21241056
PubChem CID51051425 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(C(=O)NC(c2ccccc2)c2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053021/BDB053021.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053021/BDB053021.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053021/BDB053021.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053021/BDB053021.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053021/BDB053021.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50336823 Kd 27700 nM Low DOI: 10.1021/jm101341m
PMID: 21241056 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50336823 Kd 21600 nM Low DOI: 10.1021/jm101341m
PMID: 21241056 		1