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BDBM45546

E3L002676
Internal ID: BDB002676
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002676/BDB002676.sdf
Basic Properties
Compound ID
E3L002676
Internal ID
BDB002676
Molecular formula
C19H20ClN3O2S
Molecular weight
389.908000
Exact mass
389.096476
XLogP
2.4671
TPSA
52.6500
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
OZVJFSDUSSGCSJ-RVDMUPIBSA-N
SMILES
O=C1NC(=S)N(C2CC2)C(=O)/C1=C/c1ccc2c(c1)CCN2CCCCl
Aliases
BDBM45546 (preferred) (5E)-5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-cyclopropyl-2-sulfanylidene-1,3-diazinane-4,6-dione (source_name) BDBM45546 (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:BDBM45546 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45546 Open - 10.7270/Q21G0JQS
PubChem CID1993471 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=S)N(C2CC2)C(=O)/C1=C/c1ccc2c(c1)CCN2CCCCl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002676/BDB002676.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002676/BDB002676.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002676/BDB002676.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002676/BDB002676.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002676/BDB002676.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45546 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1