ZINC103558522

ID	MW	HBD	HBA
ZINC103558522	493.5	0	5

RB	NOA	Rings	logP
5	8	6	4.43

Function

Not available

Structures

SMILES:

O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]2[C@H]2C=Cc3ccccc3N12

2D structures:

3D structures:

Docking in target protein

Receptor: TMPRSS2

Docking Site: Catalytic pocket

Ligand: ZINC103558522

Vina score: -9.5

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

Homologus protein	Vina score	Identity	Uniprot ID	Download
TMPRSS9	-10.1	43%	Q7Z410	Ligand Receptor
Testisin	-9.9	39%	Q9Y6M0	Ligand Receptor
PKK	-9.4	42%	P03952	Ligand Receptor
PRSS56	-9.3	42%	P0CW18	Ligand Receptor
TMPRSS4	-9.2	43%	Q9NRS4	Ligand Receptor
TMPRSS11B	-9.1	39%	Q86T26	Ligand Receptor
TMPRSS11D	-9.0	43%	O60235	Ligand Receptor
TMPRSS5	-8.9	44%	Q9H3S3	Ligand Receptor
CTRL-1	-8.8	39%	P40313	Ligand Receptor
Chymotrypsinogen-B2	-8.7	39%	Q6GPI1	Ligand Receptor
TMPRSS11E	-8.7	42%	Q9UL52	Ligand Receptor
Tryptase_gamma	-8.7	39%	Q9NRR2	Ligand Receptor
Acrosin	-8.6	40%	P10323	Ligand Receptor
Ovochymase-1	-8.6	41%	Q7RTY7	Ligand Receptor
TMPRSS13	-7.7	39%	Q9BYE2	Ligand Receptor
Chymotrypsinogen-B	-7.5	40%	Q9CR35	Ligand Receptor
TMPRSS3	-7.5	47%	P57727	Ligand Receptor

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

Step 1 - Target prediction for ZINC103558522: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of ZINC103558522 in the SMILES input box.

Step 2 - Blind docking for ZINC103558522: 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 ZINC103558522 to perform blind docking.

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