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BDBM50441827

E3L056362
Internal ID: BDB056362
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB056362/BDB056362.sdf
Basic Properties
Compound ID
E3L056362
Internal ID
BDB056362
Molecular formula
C29H33BrN4O6S
Molecular weight
645.576000
Exact mass
644.130418
XLogP
3.0165
TPSA
125.1200
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 9.00000000 nM
4 activity record(s) imported
InChIKey
PXWZNFSPEPDNTD-VFUKXHBFSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3c(Br)cccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C
Aliases
BDBM50441827 (preferred) BDBM50441827 (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:BDBM50441827 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50441827 Open - 10.7270/Q2736PT4; 10.1021/jm400732v PMID: 24093940
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]1C(=O)N(Cc2c(OC)ccc3c(Br)cccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056362/BDB056362.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056362/BDB056362.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056362/BDB056362.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056362/BDB056362.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056362/BDB056362.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50441827 IC50 24900 nM Low DOI: 10.1021/jm400732v
PMID: 24093940 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50441827 IC50 9 nM Very high DOI: 10.1021/jm400732v
PMID: 24093940 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50441827 IC50 24910 nM Low DOI: 10.7270/Q2736PT4 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50441827 IC50 9 nM Very high DOI: 10.7270/Q2736PT4 1