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BDBM242665

E3L011821
Internal ID: BDB011821
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011821/BDB011821.sdf
Basic Properties
Compound ID
E3L011821
Internal ID
BDB011821
Molecular formula
C30H35BrN4O6S
Molecular weight
659.603000
Exact mass
658.146068
XLogP
3.4082
TPSA
125.1200
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 19.00000000 nM
2 activity record(s) imported
InChIKey
AERGOPXVHFXTRA-ZEQRLZLVSA-N
SMILES
CCN[C@@H](CC)C(=O)N[C@H]1CN(C(=O)CS(C)(=O)=O)c2ccccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O
Aliases
BDBM242665 (preferred) BDBM242665 (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:BDBM242665 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242665 Open - 10.7270/Q2W097X3
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN[C@@H](CC)C(=O)N[C@H]1CN(C(=O)CS(C)(=O)=O)c2ccccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011821/BDB011821.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011821/BDB011821.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011821/BDB011821.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011821/BDB011821.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011821/BDB011821.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242665 IC50 19 nM High DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242665 IC50 >54800 nM Low DOI: 10.7270/Q2W097X3 1