< Back to small molecule database

1-Benzyl-3-cyclohexyl-1-propan-2-ylthiourea

E3L001688
Internal ID: BDB001688
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001688/BDB001688.sdf
Basic Properties
Compound ID
E3L001688
Internal ID
BDB001688
Molecular formula
C17H26N2S
Molecular weight
290.476000
Exact mass
290.181670
XLogP
4.1042
TPSA
15.2700
HBA / HBD
1 / 1
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
VGUZGFGEFYFGFT-UHFFFAOYSA-N
SMILES
CC(C)N(Cc1ccccc1)C(=S)NC1CCCCC1
Aliases
BDBM32959 (preferred) 1-Benzyl-3-cyclohexyl-1-propan-2-ylthiourea (source_name) BDBM32959 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM32959 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32959 Open - 10.7270/Q21G0JQS
PubChem CID714760 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N(Cc1ccccc1)C(=S)NC1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001688/BDB001688.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001688/BDB001688.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001688/BDB001688.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001688/BDB001688.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001688/BDB001688.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32959 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1