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BDBM32665

E3L001605
Internal ID: BDB001605
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001605/BDB001605.sdf
Basic Properties
Compound ID
E3L001605
Internal ID
BDB001605
Molecular formula
C15H13N3O5S
Molecular weight
347.352000
Exact mass
347.057592
XLogP
1.8229
TPSA
117.4200
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 16058.00000000 nM
3 activity record(s) imported
InChIKey
RBMBACCNCLXNAF-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccco3)cc2N)cc1
Aliases
BDBM32665 (preferred) Furan-2-carboxylic acid 5-amino-1-(toluene-4-sulfonyl)-1H-pyrazol-3-yl ester (source_name) BDBM32665 (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:BDBM32665 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32665 Open - 10.7270/Q2PV6HQB; 10.7270/Q2BC3WZZ; 10.7270/Q21G0JQS
PubChem CID651936 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccco3)cc2N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001605/BDB001605.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001605/BDB001605.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001605/BDB001605.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001605/BDB001605.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001605/BDB001605.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32665 IC50 16058 nM Low DOI: 10.7270/Q21G0JQS 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32665 IC50 16058 nM Low DOI: 10.7270/Q2PV6HQB 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32665 IC50 16910 nM Low DOI: 10.7270/Q2BC3WZZ 1