D3Targets-2019-nCoV

D3Docking

Job Title:curcumin_1

Job File:ZINC000100067274.sdf

Note:
The 'pml' files in the result should be opened inPyMOL2.

Molecular Descriptors:Molecular Weight: 368.13
Lipid-Water partition: 3.85
Number of Hydrogen Bond Acceptors: 6
Number of Hydrogen Bond Donors: 3
Number of Rotatable Bonds: 7
Number of Heavy Atoms: 27
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 96.22
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Dihydroorotate dehydrogenase		-11.62	Q02127	Pocket1	human	PDB	2
2	cGMP-specific 3',5'-cyclic phosphodiesterase		-10.72	O76074	Pocket1	human	PDB	7
3	1-phosphatidylinositol 3-phosphate 5-kinase		-10.18	Q9Y2I7	Pocket2	human	PDB	7
4	RAC-alpha serine/threonine-protein kinase		-9.94	P31749	Pocket1	human	PDB	8
5	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.85	P45984	Pocket1	human	Swiss-model	1
6	ADP ribose phosphatase	Monomer	-9.74	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
7	ADP ribose phosphatase	Dimer	-9.68	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
8	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.67	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
9	Tyrosine-protein kinase ABL2		-9.64	P42684	Pocket1	human	PDB	3
10	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
11	Anoctamin-6	Monomer	-9.46	Q4KMQ2	Pocket5	human	Swiss-model	4
12	Anoctamin-6	Dimer	-9.33	Q4KMQ2	Pocket5	human	Swiss-model	2
13	Sigma-1 receptor		-9.27	Q99720	Pocket2	human	PDB	13
14	Nonstructural protein NS8	Dimer	-9.24	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
15	ORF1ab 5325-5925 Helicase	Dimer	-9.12	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	3
16	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.1	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	7
17	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-9.09	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
18	RNA-dependent RNA polymerase	Only Nsp12 & MD	-9.07	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	1
19	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.02	P53779	Pocket1	human	PDB	6
20	Non-structural protein 4		-8.85	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	2
21	Elongation factor 1-alpha 1		-8.85	P68104	Pocket1	human	PDB	4
22	Uridylate-specific endoribonuclease	Dimer	-8.84	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
23	Spike protein	Closed	-8.83	QHD43416.1	Pocket2	SARS-CoV-2	PDB	6
24	RNA-dependent RNA polymerase	+RNA & +Mg	-8.8	QHD43415.1	Pocket6	SARS-CoV-2	PDB	11
25	Complement Component 5	Dimer	-8.78	P01031	Pocket8	human	PDB	7
26	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.76	/	Pocket1	human	PDB	2
27	Spike protein	Open	-8.74	QHD43416.1	Pocket2	SARS-CoV-2	PDB	5
28	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.74	P45983	Pocket1	human	Swiss-model	8
29	Uridylate-specific endoribonuclease	Monomer	-8.73	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
30	Non-structural protein 2		-8.69	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	15
31	RAC-beta serine/threonine-protein kinase		-8.65	P31751	Pocket1	human	PDB	5
32	Complement Component 5	Monomer	-8.65	P01031	Pocket1	human	PDB	8
33	Eukaryotic initiation factor 4A-I		-8.63	P60842	Pocket2	human	PDB	9
34	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.59	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
35	Papain-like proteinase	Trimer	-8.57	QHD43415.1	Pocket3	SARS-CoV-2	PDB	3
36	Complement Component 3		-8.56	P01024	Pocket8	human	PDB	2
37	Furin		-8.56	P09958	Pocket1	human	PDB	3
38	Caveolin-2		-8.51	P51636	Pocket1	human	Robetta	16
39	RNA-dependent RNA polymerase		-8.47	QHD43415.1	Pocket5	SARS-CoV-2	PDB	2
40	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.44	QHD43423.2	Pocket2	SARS-CoV-2	PDB	5
41	2'-O-Methyltransferase		-8.41	P0DTD1	Pocket1	SARS-CoV-2	PDB	3
42	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.4	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
43	Heterogeneous nuclear ribonucleoprotein A1		-8.36	P09651	Pocket1	human	PDB	10
44	Transmembrane protease serine 2		-8.35	O15393	Pocket1	human	Robetta	4
45	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.3	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
46	Envelope protein	Pentamer	-8.3	P0DTC4	Pocket1	SARS-CoV-2	PDB	9
47	Envelope protein	Pentamer	-8.3	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	7
48	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.29	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
49	3C-like proteinase	Dimer	-8.24	QHD43415.1	Pocket1	SARS-CoV-2	PDB	7
50	Glycogen synthase kinase-3 beta		-8.21	P49841	Pocket2	human	PDB	3
51	AP2-associated protein kinase 1		-8.2	Q2M2I8	Pocket1	human	PDB	6
52	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.16	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
53	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.15	P78536	Pocket1	human		7
54	3C-like proteinase	MD	-8.13	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
55	Disintegrin and metalloproteinase domain-containing protein 17		-8.12	P78536	Pocket1	human	Swiss-model	6
56	Non-structural protein 9	Monomer	-8.1	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
57	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.08	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	7
58	Non-structural protein 9	Dimer	-8.08	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
59	Angiotensin converting enzyme 2		-8.06	P59594	Pocket1	human	PDB	9
60	Nucleocapsid phosphoprotein	N terminal	-8.01	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	17
61	Spike protein	Open	-7.97	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	3
62	Nonstructural protein NS8	Monomer	-7.96	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	5
63	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.96	P0DTC9	Pocket1	SARS-CoV-2	PDB	3
64	Nucleocapsid phosphoprotein	C terminal & Monomer	-7.94	P0DTC9	Pocket1	SARS-CoV-2	PDB	16
65	Spike protein	Closed	-7.88	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	6
66	3C-like proteinase	Monomer	-7.88	QHD43415.1	Pocket2	SARS-CoV-2	PDB	5
67	Non-structural protein 7 + Non-structural protein 8	Complex	-7.79	P0DTC1	Pocket1	SARS-CoV-2	PDB	3
68	Nucleocapsid phosphoprotein	C terminal	-7.78	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	8
69	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.78	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
70	Tyrosine-protein kinase receptor UFO		-7.76	P30530	Pocket1	human	PDB	7
71	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.71	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
72	Cyclophilin A		-7.7	P62937	Pocket1	human	PDB	4
73	Spike protein S2 subunit		-7.69	/	Pocket1	SARS-CoV-2	PDB	6
74	3C-like proteinase	MD	-7.66	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
75	Cathepsin L		-7.64	P07711	Pocket1	human	PDB	2
76	3C-like proteinase	MD	-7.55	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	3
77	Heat shock protein 90		-7.49	P07900	Pocket3	human	PDB	12
78	Plasminogen activator inhibitor 1	Monomer	-7.44	P05121	Pocket2	human	PDB	4
79	3C-like proteinase	MD	-7.42	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
80	Non-structural protein 10		-7.38	P0DTC1	Pocket1	SARS-CoV-2	PDB	8
81	Non-structural protein 6		-7.38	QHD43415.1	Pocket3	SARS-CoV-2	Robetta	6
82	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.36	QHD43423.2	Pocket1	SARS-CoV-2	PDB	3
83	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.33	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
84	Papain-like protease	Monomer	-7.33	QHD43415.1	Pocket5	SARS-CoV-2	PDB	6
85	Spike protein-heptad repeat 1		-7.26	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	4
86	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.19	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
87	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-7.13	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
88	Basigin		-6.88	P35613	Pocket1	human	PDB	1
89	ORF7a protein		-6.85	P0DTC7	Pocket1	SARS-CoV-2	PDB	1
90	Calnexin	+Ca	-6.74	P27823	Pocket1	human		5
91	Guanylate kinase		-6.72	Q16774	Pocket1	human	PDB	8
92	Calnexin		-6.7	P27824	Pocket1	human	Swiss-model	5
93	RAC-gamma serine/threonine-protein kinase		-6.58	Q9Y243	Pocket3	human	PDB	1
94	C type lectin domain family 4 member M		-6.4	Q9H2X3	Pocket1	human	PDB	4
95	Envelope protein	Monomer	-6.14	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	5
96	ORF7a protein		-6.07	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	5
97	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.03	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	18

Note:
^a: Docking score rank with 99 representative structures from 2103 FDA approved drugs, the topper the better (e.g., 3 is better than 20).

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