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1-Cyclopropyl-3-(pyridine-3-carbonyl)-thiourea

E3L003100
Internal ID: BDB003100
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003100/BDB003100.sdf
Basic Properties
Compound ID
E3L003100
Internal ID
BDB003100
Molecular formula
C10H11N3OS
Molecular weight
221.285000
Exact mass
221.062283
XLogP
0.8483
TPSA
54.0200
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
GEDUXYDPUDKIPP-UHFFFAOYSA-N
SMILES
O=C(NC(=S)NC1CC1)c1cccnc1
Aliases
BDBM59401 (preferred) 1-Cyclopropyl-3-(pyridine-3-carbonyl)-thiourea (source_name) BDBM59401 (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:BDBM59401 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59401 Open - 10.7270/Q2HD7T4S
PubChem CID822265 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC(=S)NC1CC1)c1cccnc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003100/BDB003100.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003100/BDB003100.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003100/BDB003100.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003100/BDB003100.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003100/BDB003100.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59401 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1