Nafamostat

ID	MW	HBD	HBA
4413	347.4	3	1

RB	NOA	Rings	logP
5	7	3	2.03

Function

DrugBank ID:

DB12598

Description:

Nafamostat is a synthetic serine protease inhibitor that is commonly formulated with hydrochloric acid due to its basic properties. It has been used in trials studying the prevention of Liver Transplantation and Postreperfusion Syndrome. The use of nafamostat in Asian countries is approved as an anticoagulant therapy for patients undergoing continuous renal replacement therapy due to acute kidney injury. [DrugBank]

Targets:

Prothrombin (Humans); Coagulation factor X (Humans); Coagulation factor XII (Humans); Trypsin-1 (Humans); Kallikrein-1 (Humans); Intercellular adhesion molecule 1 (Humans) [DrugBank]

Pharmacodynamics:

Nafamostat is a fast-acting proteolytic inhibitor used during hemodialysis to prevent the proteolysis of fibrinogen into fibrin by competitively inhibiting several serine proteases including thrombin. It improves acute pancreatitis and prevents blood clot formation during extracorporeal circulation and has an anti-inflammatory effect in vitro. A study suggets that nafamostat has a neuroprotective role during ischemia-induced brain injury from antithrombin activity 5. [DrugBank]

Structures

SMILES:

N=C(N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1

2D structures:

3D structures:

Docking in target protein

Off-target analysis based on homologus proteins (Homo sapiens)

Homologus protein	Vina score	Identity	Uniprot ID	Download
PKK	-9.1	42%	P03952	Ligand Receptor
TMPRSS11E	-9.0	42%	Q9UL52	Ligand Receptor
TMPRSS9	-8.9	43%	Q7Z410	Ligand Receptor
TMPRSS11B	-8.5	39%	Q86T26	Ligand Receptor
TMPRSS4	-8.5	43%	Q9NRS4	Ligand Receptor
PRSS56	-8.4	42%	P0CW18	Ligand Receptor
TMPRSS11D	-8.4	43%	O60235	Ligand Receptor
Tryptase_gamma	-8.4	39%	Q9NRR2	Ligand Receptor
Ovochymase-1	-8.3	41%	Q7RTY7	Ligand Receptor
TMPRSS5	-8.3	44%	Q9H3S3	Ligand Receptor
Acrosin	-8.2	40%	P10323	Ligand Receptor
TMPRSS13	-8.0	39%	Q9BYE2	Ligand Receptor
CTRL-1	-7.7	39%	P40313	Ligand Receptor
Testisin	-7.7	39%	Q9Y6M0	Ligand Receptor
TMPRSS3	-7.6	47%	P57727	Ligand Receptor
Chymotrypsinogen-B2	-7.4	39%	Q6GPI1	Ligand Receptor
Chymotrypsinogen-B	-7.1	40%	Q9CR35	Ligand Receptor

Off-target analysis based on ligand similarity (Homo sapiens)

Step 1 - Target prediction for Nafamostat: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Nafamostat in the SMILES input box.

Step 2 - Blind docking for Nafamostat: CB-Dock

Tips: Click on the link to jump to the 'CB-Dock' webserver. Upload the structure file of target predicted by 'SwissTargetPrediction' and the 2D/3D structure file of Nafamostat to perform blind docking.

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