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BDBM45362

E3L002493
Internal ID: BDB002493
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002493/BDB002493.sdf
Basic Properties
Compound ID
E3L002493
Internal ID
BDB002493
Molecular formula
C19H19N3O6S
Molecular weight
417.443000
Exact mass
417.099456
XLogP
2.2471
TPSA
122.7400
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 34009.00000000 nM
1 activity record(s) imported
InChIKey
GZUGWGQRRGTKKN-UHFFFAOYSA-N
SMILES
COc1cccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)c1OC
Aliases
BDBM45362 (preferred) 5-amino-1-[(4-methylphenyl)sulfonyl]-1H-pyrazol-3-yl 2,3-dimethoxybenzoate (source_name) BDBM45362 (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:BDBM45362 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45362 Open - 10.7270/Q21G0JQS
PubChem CID3236830 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002493/BDB002493.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002493/BDB002493.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002493/BDB002493.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002493/BDB002493.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002493/BDB002493.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45362 IC50 34009 nM Low DOI: 10.7270/Q21G0JQS 1