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BDBM13199

E3L000197
Internal ID: BDB000197
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000197/BDB000197.sdf
Basic Properties
Compound ID
E3L000197
Internal ID
BDB000197
Molecular formula
C14H15N3OS
Molecular weight
273.361000
Exact mass
273.093583
XLogP
2.1944
TPSA
68.0100
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
Kd unknown 5600.00000000 nM
1 activity record(s) imported
InChIKey
DILLNEYKYRQUAB-QMMMGPOBSA-N
SMILES
C[C@H](N)C(=O)Nc1nc2c(s1)CCc1ccccc1-2
Aliases
BDBM13199 (preferred) (2S)-2-amino-N-{5-thia-3-azatricyclo[7.4.0.0^{2,6}]trideca-1(13),2(6),3,9,11-pentaen-4-yl}propanamide (source_name) BDBM13199 (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:BDBM13199 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM13199 Open - 10.1016/j.bmcl.2004.11.010 PMID: 15664855
PubChem CID23646360 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(s1)CCc1ccccc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000197/BDB000197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000197/BDB000197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000197/BDB000197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000197/BDB000197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000197/BDB000197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13199 Kd 5600 nM Low DOI: 10.1016/j.bmcl.2004.11.010
PMID: 15664855 		1