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BDBM33951

E3L001827
Internal ID: BDB001827
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001827/BDB001827.sdf
Basic Properties
Compound ID
E3L001827
Internal ID
BDB001827
Molecular formula
C18H18N4O2S
Molecular weight
354.435000
Exact mass
354.115047
XLogP
3.2678
TPSA
89.6000
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
JDBVPCOXRNSLLB-UHFFFAOYSA-N
SMILES
COc1ccc(C=NNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1
Aliases
BDBM33951 (preferred) BDBM33951 (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:BDBM33951 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33951 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C=NNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001827/BDB001827.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001827/BDB001827.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001827/BDB001827.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001827/BDB001827.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001827/BDB001827.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33951 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1