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BDBM33462

E3L001772
Internal ID: BDB001772
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001772/BDB001772.sdf
Basic Properties
Compound ID
E3L001772
Internal ID
BDB001772
Molecular formula
C22H36ClN3O3S
Molecular weight
458.068000
Exact mass
457.216591
XLogP
3.5695
TPSA
69.7200
HBA / HBD
3 / 1
Rotatable bonds
10
Heavy atoms / rings
30 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DXBZDZHNXFUJAH-UHFFFAOYSA-N
SMILES
CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NCCc2ccc(Cl)cc2)CC1
Aliases
BDBM33462 (preferred) 1-[bis(2-methylpropyl)sulfamoyl]-N-[2-(4-chlorophenyl)ethyl]piperidine-4-carboxamide (source_name) BDBM33462 (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:BDBM33462 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33462 Open - 10.7270/Q2PV6HQB
PubChem CID9550385 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NCCc2ccc(Cl)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001772/BDB001772.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001772/BDB001772.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001772/BDB001772.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001772/BDB001772.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001772/BDB001772.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33462 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1