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BDBM33781

E3L001807
Internal ID: BDB001807
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001807/BDB001807.sdf
Basic Properties
Compound ID
E3L001807
Internal ID
BDB001807
Molecular formula
C15H16N4O4S
Molecular weight
348.384000
Exact mass
348.089226
XLogP
2.6222
TPSA
105.4400
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CXWNPMAAFYADMS-UHFFFAOYSA-N
SMILES
Cc1cc(C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)ccc1[N+](=O)[O-]
Aliases
BDBM33781 (preferred) N,N,4-trimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide (source_name) BDBM33781 (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:BDBM33781 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33781 Open - 10.7270/Q21G0JQS
PubChem CID2168190 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)ccc1[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001807/BDB001807.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001807/BDB001807.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001807/BDB001807.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001807/BDB001807.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001807/BDB001807.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33781 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1