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N-cyclohexyl-1-adamantanesulfinamide

E3L001649
Internal ID: BDB001649
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001649/BDB001649.sdf
Basic Properties
Compound ID
E3L001649
Internal ID
BDB001649
Molecular formula
C16H27NOS
Molecular weight
281.465000
Exact mass
281.181335
XLogP
3.5412
TPSA
35.0900
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
19 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
YCKHXUSTUFHYKI-UHFFFAOYSA-N
SMILES
[O-][S+](NC1CCCCC1)C12CC3CC(CC(C3)C1)C2
Aliases
BDBM32802 (preferred) N-cyclohexyl-1-adamantanesulfinamide (source_name) BDBM32802 (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:BDBM32802 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32802 Open - 10.7270/Q21G0JQS
PubChem CID2853023 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [O-][S+](NC1CCCCC1)C12CC3CC(CC(C3)C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001649/BDB001649.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001649/BDB001649.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001649/BDB001649.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001649/BDB001649.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001649/BDB001649.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32802 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1