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BDBM45437

E3L002568
Internal ID: BDB002568
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002568/BDB002568.sdf
Basic Properties
Compound ID
E3L002568
Internal ID
BDB002568
Molecular formula
C17H23ClN2O5S
Molecular weight
402.900000
Exact mass
402.101621
XLogP
1.7876
TPSA
92.7800
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RARDHEXCDGEDBD-UHFFFAOYSA-N
SMILES
COC(=O)C(C)NC(=O)C1CCCN1S(=O)(=O)c1cc(C)c(Cl)cc1C
Aliases
BDBM45437 (preferred) Methyl 2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate (source_name) BDBM45437 (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:BDBM45437 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45437 Open - 10.7270/Q21G0JQS
PubChem CID2930409 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(C)NC(=O)C1CCCN1S(=O)(=O)c1cc(C)c(Cl)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002568/BDB002568.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002568/BDB002568.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002568/BDB002568.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002568/BDB002568.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002568/BDB002568.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45437 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1