Proanthocyanidin A2

ID	MW	HBD	HBA
124025	576.5	9	9

RB	NOA	Rings	logP
11	12	7	2.39

Function

Not available

Structures

SMILES:

Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C4

2D structures:

3D structures:

Docking in target protein

Receptor: TMPRSS2

Docking Site: Catalytic pocket

Ligand: Proanthocyanidin A2

Vina score: -8.3

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

Homologus protein	Vina score	Identity	Uniprot ID	Download
TMPRSS9	-11.2	43%	Q7Z410	Ligand Receptor
TMPRSS11B	-9.6	39%	Q86T26	Ligand Receptor
CTRL-1	-9.2	39%	P40313	Ligand Receptor
Tryptase_gamma	-9.1	39%	Q9NRR2	Ligand Receptor
TMPRSS4	-9.0	43%	Q9NRS4	Ligand Receptor
Testisin	-9.0	39%	Q9Y6M0	Ligand Receptor
TMPRSS11D	-8.9	43%	O60235	Ligand Receptor
TMPRSS11E	-8.9	42%	Q9UL52	Ligand Receptor
PRSS56	-8.8	42%	P0CW18	Ligand Receptor
Chymotrypsinogen-B2	-8.6	39%	Q6GPI1	Ligand Receptor
Ovochymase-1	-8.5	41%	Q7RTY7	Ligand Receptor
Acrosin	-8.4	40%	P10323	Ligand Receptor
TMPRSS3	-8.4	47%	P57727	Ligand Receptor
TMPRSS5	-8.2	44%	Q9H3S3	Ligand Receptor
PKK	-8.1	42%	P03952	Ligand Receptor
Chymotrypsinogen-B	-7.0	40%	Q9CR35	Ligand Receptor
TMPRSS13	-6.7	39%	Q9BYE2	Ligand Receptor

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

Step 1 - Target prediction for Proanthocyanidin A2: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Proanthocyanidin A2 in the SMILES input box.

Step 2 - Blind docking for Proanthocyanidin A2: 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 Proanthocyanidin A2 to perform blind docking.

DrugDevCovid19