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BDBM13183

E3L000181
Internal ID: BDB000181
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000181/BDB000181.sdf
Basic Properties
Compound ID
E3L000181
Internal ID
BDB000181
Molecular formula
C17H16N4O2
Molecular weight
308.341000
Exact mass
308.127326
XLogP
2.0796
TPSA
100.8700
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
Kd unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
FEWJFTGPRLQQMU-JTQLQIEISA-N
SMILES
C[C@H](N)C(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
Aliases
BDBM13183 (preferred) (2S)-2-amino-N-(5-benzoyl-1H-1,3-benzodiazol-2-yl)propanamide (source_name) BDBM13183 (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:BDBM13183 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM13183 Open - 10.1016/j.bmcl.2004.11.010 PMID: 15664855
PubChem CID23646346 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](N)C(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000181/BDB000181.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000181/BDB000181.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000181/BDB000181.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000181/BDB000181.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000181/BDB000181.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13183 Kd 30000 nM Low DOI: 10.1016/j.bmcl.2004.11.010
PMID: 15664855 		1