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BDBM59334

E3L003033
Internal ID: BDB003033
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003033/BDB003033.sdf
Basic Properties
Compound ID
E3L003033
Internal ID
BDB003033
Molecular formula
C14H18N4O
Molecular weight
258.325000
Exact mass
258.148061
XLogP
0.8794
TPSA
52.2300
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
DLQFXQXOPWYPBX-UHFFFAOYSA-N
SMILES
CN1CCN(C(=O)Cc2nc3ccccc3[nH]2)CC1
Aliases
BDBM59334 (preferred) 2-(1H-Benzoimidazol-2-yl)-1-(4-methyl-piperazin-1-yl)-ethanone (source_name) BDBM59334 (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:BDBM59334 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59334 Open - 10.7270/Q2HD7T4S
PubChem CID645795 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)Cc2nc3ccccc3[nH]2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003033/BDB003033.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003033/BDB003033.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003033/BDB003033.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003033/BDB003033.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003033/BDB003033.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59334 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1