Hydrozinocurcumin

ID	MW	HBD	HBA
DDC121	344.2	3	3

RB	NOA	Rings	logP
8	6	3	4.06

Function

Not available

Structures

SMILES:

COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)[nH]n2)ccc1O

2D structures:

3D structures:

Docking in target protein

Receptor: PAR-1

Docking Site: Active site

Ligand: Hydrozinocurcumin

Vina score: -9.9

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

Homologus protein	Vina score	Identity	Uniprot ID	Download
HCAR3	-9.1	30%	P49019	Ligand Receptor
LPA-6	-8.8	34%	P43657	Ligand Receptor
CysLTR1	-8.7	31%	Q9Y271	Ligand Receptor
GPR174	-8.1	28%	Q9BXC1	Ligand Receptor
LPA-4	-8.1	31%	Q99677	Ligand Receptor
GPR42	-7.5	31%	O15529	Ligand Receptor
GPR41	-7.4	30%	O14843	Ligand Receptor
C5a-R	-6.9	30%	P21730	Ligand Receptor
CysLTR2	-6.3	31%	Q9NS75	Ligand Receptor
GPR17	-5.9	34%	Q13304	Ligand Receptor
PAR-3	-5.6	34%	O00254	Ligand Receptor
P2Y2	0.5	31%	P41231	Ligand Receptor
EBI2	2.0	31%	P32249	Ligand Receptor
PAR-2	5.0	41%	P55085	Ligand Receptor
P2Y1	5.2	31%	P47900	Ligand Receptor
PAR-4	9.8	33%	Q96RI0	Ligand Receptor
P2Y4	9.9	30%	P51582	Ligand Receptor
P2Y8	10.4	37%	Q86VZ1	Ligand Receptor
P2Y6	14.3	29%	Q15077	Ligand Receptor
P2Y15	23.2	30%	Q96P68	Ligand Receptor

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

Step 1 - Target prediction for Hydrozinocurcumin: SwissTargetPrediction

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

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

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