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BDBM45511

E3L002642
Internal ID: BDB002642
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002642/BDB002642.sdf
Basic Properties
Compound ID
E3L002642
Internal ID
BDB002642
Molecular formula
C23H19N5O4S2
Molecular weight
493.570000
Exact mass
493.087846
XLogP
3.9604
TPSA
121.6900
HBA / HBD
9 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
NLGTUEHPOCXZNF-UHFFFAOYSA-N
SMILES
COc1cccc(C=Nn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)c1OC
Aliases
BDBM45511 (preferred) BDBM45511 (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:BDBM45511 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45511 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(C=Nn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002642/BDB002642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002642/BDB002642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002642/BDB002642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002642/BDB002642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002642/BDB002642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45511 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1