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BDBM59464

E3L003163
Internal ID: BDB003163
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003163/BDB003163.sdf
Basic Properties
Compound ID
E3L003163
Internal ID
BDB003163
Molecular formula
C19H25N7O
Molecular weight
367.457000
Exact mass
367.212058
XLogP
3.3645
TPSA
79.1000
HBA / HBD
8 / 0
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
ACIFRNXITGOKDN-UHFFFAOYSA-N
SMILES
COc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1
Aliases
BDBM59464 (preferred) (4,6-Dipyrrolidino-s-triazin-2-yl)-(p-anisylideneamino)amine (source_name) BDBM59464 (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:BDBM59464 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59464 Open - 10.7270/Q2HD7T4S
PubChem CID91897400 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003163/BDB003163.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003163/BDB003163.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003163/BDB003163.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003163/BDB003163.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003163/BDB003163.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59464 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1