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BDBM59341

E3L003040
Internal ID: BDB003040
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003040/BDB003040.sdf
Basic Properties
Compound ID
E3L003040
Internal ID
BDB003040
Molecular formula
C26H32N6O3
Molecular weight
476.581000
Exact mass
476.253589
XLogP
3.5691
TPSA
98.1600
HBA / HBD
7 / 1
Rotatable bonds
11
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
BAEHVPUBEMATDF-UHFFFAOYSA-N
SMILES
COCCn1nnnc1C(C(C)C)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O
Aliases
BDBM59341 (preferred) 3-[(Benzyl-{1-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-2-methyl-propyl}-amino)-methyl]-6-methoxy-1H-quinolin-2-one (source_name) BDBM59341 (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:BDBM59341 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59341 Open - 10.7270/Q2HD7T4S
PubChem CID656364 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCn1nnnc1C(C(C)C)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003040/BDB003040.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003040/BDB003040.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003040/BDB003040.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003040/BDB003040.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003040/BDB003040.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59341 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1