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3-(2,1,3-Benzothiadiazol-5-yl)-1,1-di(propan-2-yl)urea

E3L001884
Internal ID: BDB001884
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001884/BDB001884.sdf
Basic Properties
Compound ID
E3L001884
Internal ID
BDB001884
Molecular formula
C13H18N4OS
Molecular weight
278.381000
Exact mass
278.120132
XLogP
3.3420
TPSA
58.1200
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 6610.00000000 nM
2 activity record(s) imported
InChIKey
KGGMLLZHZZVHJN-UHFFFAOYSA-N
SMILES
CC(C)N(C(=O)Nc1ccc2nsnc2c1)C(C)C
Aliases
BDBM34901 (preferred) 3-(2,1,3-Benzothiadiazol-5-yl)-1,1-di(propan-2-yl)urea (source_name) BDBM34901 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM34901 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34901 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1072934 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N(C(=O)Nc1ccc2nsnc2c1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001884/BDB001884.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001884/BDB001884.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001884/BDB001884.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001884/BDB001884.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001884/BDB001884.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34901 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34901 IC50 6610 nM Low DOI: 10.7270/Q2JS9NZB 1