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BDBM59387

E3L003086
Internal ID: BDB003086
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003086/BDB003086.sdf
Basic Properties
Compound ID
E3L003086
Internal ID
BDB003086
Molecular formula
C18H31N5O
Molecular weight
333.480000
Exact mass
333.252861
XLogP
0.9057
TPSA
53.4000
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
CBAHDYBUKAQOBI-UHFFFAOYSA-N
SMILES
CCN1CCN(CCCNC(=O)Cn2cc3c(n2)CCCC3)CC1
Aliases
BDBM59387 (preferred) N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide (source_name) BDBM59387 (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:BDBM59387 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59387 Open - 10.7270/Q2HD7T4S
PubChem CID5309687 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(CCCNC(=O)Cn2cc3c(n2)CCCC3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003086/BDB003086.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003086/BDB003086.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003086/BDB003086.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003086/BDB003086.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003086/BDB003086.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59387 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1