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BDBM32896

E3L001679
Internal ID: BDB001679
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001679/BDB001679.sdf
Basic Properties
Compound ID
E3L001679
Internal ID
BDB001679
Molecular formula
C15H15N5O2S2
Molecular weight
361.452000
Exact mass
361.066717
XLogP
3.0834
TPSA
80.9800
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 650.00000000 nM
1 activity record(s) imported
InChIKey
KGSRYOUTAFUTIJ-UHFFFAOYSA-N
SMILES
CCCCn1nnc(N(C(=O)c2cccs2)C(=O)c2cccs2)n1
Aliases
BDBM32896 (preferred) N-(2-butyl-2H-tetrazol-5-yl)-N-(2-thienylcarbonyl)-2-thiophenecarboxamide (source_name) BDBM32896 (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:BDBM32896 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32896 Open - 10.7270/Q21G0JQS
PubChem CID1828813 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCn1nnc(N(C(=O)c2cccs2)C(=O)c2cccs2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001679/BDB001679.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001679/BDB001679.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001679/BDB001679.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001679/BDB001679.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001679/BDB001679.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32896 IC50 650 nM Moderate DOI: 10.7270/Q21G0JQS 1