Ganodermanontriol

ID	MW	HBD	HBA
3001811	472.7	3	4

RB	NOA	Rings	logP
9	4	4	4.78

Function

Not available

Structures

SMILES:

C[C@H](CC[C@H](O)[C@](C)(O)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C

2D structures:

3D structures:

Docking in target protein

Receptor: TMPRSS2

Docking Site: Catalytic pocket

Ligand: Ganodermanontriol

Vina score: -7.2

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

Homologus protein	Vina score	Identity	Uniprot ID	Download
TMPRSS9	-8.7	43%	Q7Z410	Ligand Receptor
PRSS56	-8.3	42%	P0CW18	Ligand Receptor
TMPRSS11B	-8.3	39%	Q86T26	Ligand Receptor
Acrosin	-8.1	40%	P10323	Ligand Receptor
Tryptase_gamma	-7.8	39%	Q9NRR2	Ligand Receptor
TMPRSS11D	-7.7	43%	O60235	Ligand Receptor
PKK	-7.6	42%	P03952	Ligand Receptor
CTRL-1	-7.5	39%	P40313	Ligand Receptor
TMPRSS5	-7.5	44%	Q9H3S3	Ligand Receptor
TMPRSS4	-7.4	43%	Q9NRS4	Ligand Receptor
TMPRSS11E	-7.3	42%	Q9UL52	Ligand Receptor
Testisin	-7.3	39%	Q9Y6M0	Ligand Receptor
Ovochymase-1	-7.1	41%	Q7RTY7	Ligand Receptor
Chymotrypsinogen-B2	-7.0	39%	Q6GPI1	Ligand Receptor
TMPRSS13	-7.0	39%	Q9BYE2	Ligand Receptor
TMPRSS3	-6.8	47%	P57727	Ligand Receptor
Chymotrypsinogen-B	-6.6	40%	Q9CR35	Ligand Receptor

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

Step 1 - Target prediction for Ganodermanontriol: SwissTargetPrediction

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

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

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