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BDBM33762

E3L001806
Internal ID: BDB001806
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001806/BDB001806.sdf
Basic Properties
Compound ID
E3L001806
Internal ID
BDB001806
Molecular formula
C20H22N4O3S2
Molecular weight
430.555000
Exact mass
430.113333
XLogP
3.6330
TPSA
92.2600
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
HEZCJEAHEREQGI-UHFFFAOYSA-N
SMILES
CCc1nnc(NC(=O)CCN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)s1
Aliases
BDBM33762 (preferred) 3-[N-(benzenesulfonyl)-4-methylanilino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide (source_name) BDBM33762 (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:BDBM33762 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33762 Open - 10.7270/Q21G0JQS
PubChem CID2571426 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nnc(NC(=O)CCN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001806/BDB001806.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001806/BDB001806.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001806/BDB001806.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001806/BDB001806.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001806/BDB001806.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33762 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1