Jatrorrhizine

ID	MW	HBD	HBA
72323	338.4	1	1

RB	NOA	Rings	logP
4	5	4	3.42

Function

Not available

Structures

SMILES:

COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2

2D structures:

3D structures:

Docking in target protein

Receptor: TMPRSS2

Docking Site: Catalytic pocket

Ligand: Jatrorrhizine

Vina score: -6.7

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

Homologus protein	Vina score	Identity	Uniprot ID	Download
TMPRSS9	-8.0	43%	Q7Z410	Ligand Receptor
TMPRSS11E	-7.3	42%	Q9UL52	Ligand Receptor
PKK	-7.1	42%	P03952	Ligand Receptor
TMPRSS11B	-7.1	39%	Q86T26	Ligand Receptor
TMPRSS11D	-7.0	43%	O60235	Ligand Receptor
TMPRSS4	-7.0	43%	Q9NRS4	Ligand Receptor
Tryptase_gamma	-7.0	39%	Q9NRR2	Ligand Receptor
PRSS56	-6.9	42%	P0CW18	Ligand Receptor
Testisin	-6.9	39%	Q9Y6M0	Ligand Receptor
CTRL-1	-6.8	39%	P40313	Ligand Receptor
Chymotrypsinogen-B2	-6.8	39%	Q6GPI1	Ligand Receptor
TMPRSS5	-6.8	44%	Q9H3S3	Ligand Receptor
Acrosin	-6.7	40%	P10323	Ligand Receptor
Ovochymase-1	-6.7	41%	Q7RTY7	Ligand Receptor
TMPRSS3	-6.4	47%	P57727	Ligand Receptor
Chymotrypsinogen-B	-6.3	40%	Q9CR35	Ligand Receptor
TMPRSS13	-6.2	39%	Q9BYE2	Ligand Receptor

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

Step 1 - Target prediction for Jatrorrhizine: SwissTargetPrediction

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

Step 2 - Blind docking for Jatrorrhizine: 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 Jatrorrhizine to perform blind docking.

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