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BDBM13198

E3L000196
Internal ID: BDB000196
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000196/BDB000196.sdf
Basic Properties
Compound ID
E3L000196
Internal ID
BDB000196
Molecular formula
C14H13N3OS
Molecular weight
271.345000
Exact mass
271.077933
XLogP
2.7352
TPSA
68.0100
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
Kd unknown 7100.00000000 nM
1 activity record(s) imported
InChIKey
POCGMBFIWVYGJC-QMMMGPOBSA-N
SMILES
C[C@H](N)C(=O)Nc1nc2c(ccc3ccccc32)s1
Aliases
BDBM13198 (preferred) (2S)-2-amino-N-{5-thia-3-azatricyclo[7.4.0.0^{2,6}]trideca-1(13),2(6),3,7,9,11-hexaen-4-yl}propanamide (source_name) BDBM13198 (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:BDBM13198 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM13198 Open - 10.1016/j.bmcl.2004.11.010 PMID: 15664855
PubChem CID23646359 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](N)C(=O)Nc1nc2c(ccc3ccccc32)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000196/BDB000196.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000196/BDB000196.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000196/BDB000196.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000196/BDB000196.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000196/BDB000196.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13198 Kd 7100 nM Low DOI: 10.1016/j.bmcl.2004.11.010
PMID: 15664855 		1