< Back to small molecule database

BDBM50365847

E3L054198
Internal ID: BDB054198
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB054198/BDB054198.sdf
Basic Properties
Compound ID
E3L054198
Internal ID
BDB054198
Molecular formula
C38H46F3N5O3
Molecular weight
677.812000
Exact mass
677.355275
XLogP
5.3433
TPSA
102.5700
HBA / HBD
5 / 4
Rotatable bonds
13
Heavy atoms / rings
49 / 5
Activity summary
IC50 < 2.00000000 nM
2 activity record(s) imported
InChIKey
MUTHYBUYHXYYND-MCWJOJKXSA-N
SMILES
CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccc(C(F)(F)F)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
Aliases
BDBM50365847 (preferred) BDBM50365847 (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:BDBM50365847 medium
; target=E3 ubiquitin-protein ligase XIAP
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50365847 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50365847 Open - 10.1016/j.bmcl.2012.01.098 PMID: 22342627
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccc(C(F)(F)F)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054198/BDB054198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054198/BDB054198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054198/BDB054198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054198/BDB054198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054198/BDB054198.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50365847 IC50 <2 nM Very high DOI: 10.1016/j.bmcl.2012.01.098
PMID: 22342627 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50365847 IC50 111 nM Moderate DOI: 10.1016/j.bmcl.2012.01.098
PMID: 22342627 		1