D3Targets-2019-nCoV

D3Docking

Job Title:title_221104205714

Job File:26839-75-8.mol

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

Molecular Descriptors:Molecular Weight: 316.16
Lipid-Water partition: 0.5
Number of Hydrogen Bond Acceptors: 8
Number of Hydrogen Bond Donors: 2
Number of Rotatable Bonds: 6
Number of Heavy Atoms: 21
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 79.74
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RNA-dependent RNA polymerase	+RNA & +Mg	-7.97	QHD43415.1	Pocket6	SARS-CoV-2	PDB	36
2	Sigma-1 receptor		-7.73	Q99720	Pocket2	human	PDB	43
3	cGMP-specific 3',5'-cyclic phosphodiesterase		-7.57	O76074	Pocket1	human	PDB	46
4	Dihydroorotate dehydrogenase		-7.56	Q02127	Pocket1	human	PDB	49
5	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.38	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	38
6	RAC-alpha serine/threonine-protein kinase		-7.36	P31749	Pocket1	human	PDB	43
7	1-phosphatidylinositol 3-phosphate 5-kinase		-7.18	Q9Y2I7	Pocket2	human	PDB	51
8	Spike protein	Open	-7.09	QHD43416.1	Pocket6	SARS-CoV-2	PDB	27
9	Anoctamin-6	Dimer	-7.08	Q4KMQ2	Pocket4	human	Swiss-model	32
10	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.06	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	35
11	Anoctamin-6	Monomer	-6.94	Q4KMQ2	Pocket4	human	Swiss-model	35
12	Caveolin-2		-6.87	P51636	Pocket1	human	Robetta	42
13	Complement Component 5	Dimer	-6.85	P01031	Pocket1	human	PDB	38
14	RAC-beta serine/threonine-protein kinase		-6.85	P31751	Pocket1	human	PDB	40
15	Nonstructural protein NS8	Dimer	-6.83	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	32
16	Eukaryotic initiation factor 4A-I		-6.81	P60842	Pocket3	human	PDB	31
17	Elongation factor 1-alpha 1		-6.77	P68104	Pocket1	human	PDB	38
18	ADP ribose phosphatase	Dimer	-6.77	QHD43415.1	Pocket2	SARS-CoV-2	PDB	48
19	Non-structural protein 2		-6.75	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	46
20	Spike protein	Closed	-6.74	QHD43416.1	Pocket17	SARS-CoV-2	PDB	28
21	Heterogeneous nuclear ribonucleoprotein A1		-6.66	P09651	Pocket1	human	PDB	42
22	ORF1ab 5325-5925 Helicase	Dimer	-6.65	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	41
23	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.58	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	28
24	ADP ribose phosphatase	Monomer	-6.55	QHD43415.1	Pocket1	SARS-CoV-2	PDB	56
25	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.54	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	47
26	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-6.54	P45984	Pocket1	human	Swiss-model	51
27	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.51	P53779	Pocket1	human	PDB	43
28	Envelope protein	Pentamer	-6.5	P0DTC4	Pocket1	SARS-CoV-2	PDB	50
29	3C-like proteinase	Dimer	-6.47	QHD43415.1	Pocket2	SARS-CoV-2	PDB	31
30	Uridylate-specific endoribonuclease	Dimer	-6.45	QHD43415.1	Pocket3	SARS-CoV-2	PDB	45
31	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-6.44	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	54
32	Plasminogen activator inhibitor 1	Monomer	-6.42	P05121	Pocket7	human	PDB	13
33	Nucleocapsid phosphoprotein	N terminal	-6.42	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	45
34	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.39	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	33
35	Non-structural protein 10		-6.39	P0DTC1	Pocket1	SARS-CoV-2	PDB	29
36	Non-structural protein 7 + Non-structural protein 8	Complex	-6.38	P0DTC1	Pocket1	SARS-CoV-2	PDB	29
37	RNA-dependent RNA polymerase	Only Nsp12 & MD	-6.35	P0DTD1	Pocket4	SARS-CoV-2	Molecular Dynamics	26
38	Complement Component 5	Monomer	-6.32	P01031	Pocket3	human	PDB	35
39	Furin		-6.3	P09958	Pocket3	human	PDB	24
40	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.29	QHD43423.2	Pocket2	SARS-CoV-2	PDB	55
41	Uridylate-specific endoribonuclease	Monomer	-6.28	QHD43415.1	Pocket1	SARS-CoV-2	PDB	54
42	Papain-like proteinase	Trimer	-6.27	QHD43415.1	Pocket1	SARS-CoV-2	PDB	44
43	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.26	/	Pocket1	human	PDB	44
44	Spike protein	Open	-6.26	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	29
45	Heat shock protein 90		-6.22	P07900	Pocket3	human	PDB	41
46	Angiotensin converting enzyme 2		-6.21	P59594	Pocket1	human	PDB	45
47	3C-like proteinase	MD	-6.21	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	35
48	Glycogen synthase kinase-3 beta		-6.2	P49841	Pocket1	human	PDB	48
49	RNA-dependent RNA polymerase		-6.17	QHD43415.1	Pocket4	SARS-CoV-2	PDB	36
50	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.16	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	45
51	2'-O-Methyltransferase		-6.16	P0DTD1	Pocket1	SARS-CoV-2	PDB	41
52	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.15	P45983	Pocket1	human	Swiss-model	55
53	Complement Component 3		-6.14	P01024	Pocket3	human	PDB	44
54	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.13	P0DTC9	Pocket1	SARS-CoV-2	PDB	39
55	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.04	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	45
56	Tyrosine-protein kinase ABL2		-6.03	P42684	Pocket1	human	PDB	64
57	Transmembrane protease serine 2		-6.03	O15393	Pocket1	human	Robetta	45
58	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.03	P78536	Pocket1	human		56
59	Non-structural protein 6		-6.02	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	46
60	3C-like proteinase	MD	-6.02	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	34
61	3C-like proteinase	MD	-6	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	37
62	3C-like proteinase	Monomer	-5.98	QHD43415.1	Pocket3	SARS-CoV-2	PDB	23
63	3C-like proteinase	MD	-5.93	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	41
64	Spike protein	Closed	-5.93	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	31
65	RAC-gamma serine/threonine-protein kinase		-5.92	Q9Y243	Pocket1	human	PDB	30
66	Calnexin	+Ca	-5.9	P27823	Pocket4	human		48
67	Calnexin		-5.9	P27824	Pocket4	human	Swiss-model	55
68	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-5.89	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	48
69	Disintegrin and metalloproteinase domain-containing protein 17		-5.89	P78536	Pocket1	human	Swiss-model	59
70	Non-structural protein 4		-5.85	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	64
71	Envelope protein	Pentamer	-5.83	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	54
72	Papain-like protease	Monomer	-5.83	QHD43415.1	Pocket5	SARS-CoV-2	PDB	41
73	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-5.81	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	36
74	Spike protein S2 subunit		-5.8	/	Pocket1	SARS-CoV-2	PDB	47
75	Cyclophilin A		-5.8	P62937	Pocket1	human	PDB	49
76	Nonstructural protein NS8	Monomer	-5.78	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	26
77	AP2-associated protein kinase 1		-5.76	Q2M2I8	Pocket1	human	PDB	49
78	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.66	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	47
79	Cathepsin L		-5.61	P07711	Pocket1	human	PDB	37
80	Nucleocapsid phosphoprotein	C terminal & Monomer	-5.61	P0DTC9	Pocket2	SARS-CoV-2	PDB	37
81	Spike protein-heptad repeat 1		-5.58	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	44
82	C type lectin domain family 4 member M		-5.45	Q9H2X3	Pocket1	human	PDB	29
83	Non-structural protein 9	Dimer	-5.39	QHD43415.1	Pocket4	SARS-CoV-2	PDB	31
84	Tyrosine-protein kinase receptor UFO		-5.33	P30530	Pocket2	human	PDB	62
85	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.26	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	39
86	Basigin		-5.24	P35613	Pocket1	human	PDB	38
87	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.15	QHD43423.2	Pocket1	SARS-CoV-2	PDB	52
88	ORF7a protein		-5.05	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	33
89	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-4.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	37
90	Guanylate kinase		-4.98	Q16774	Pocket1	human	PDB	51
91	ORF7a protein		-4.95	P0DTC7	Pocket1	SARS-CoV-2	PDB	42
92	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-4.95	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	63
93	Non-structural protein 9	Monomer	-4.84	QHD43415.1	Pocket1	SARS-CoV-2	PDB	68
94	Nucleocapsid phosphoprotein	C terminal	-4.8	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	72
95	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-4.78	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	59
96	Envelope protein	Monomer	-4.51	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	44
97	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.45	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	62

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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