D3Targets-2019-nCoV

D3Docking

Job Title:DS60-12B

Job File:DS60-12B.mol2

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

Molecular Descriptors:Molecular Weight: 216.12
Lipid-Water partition: 3.6
Number of Hydrogen Bond Acceptors: 1
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 5
Number of Heavy Atoms: 16
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 37.3
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.85	O76074	Pocket1	human	PDB	24
2	1-phosphatidylinositol 3-phosphate 5-kinase		-8.43	Q9Y2I7	Pocket7	human	PDB	16
3	Dihydroorotate dehydrogenase		-8.09	Q02127	Pocket1	human	PDB	37
4	Elongation factor 1-alpha 1		-8.04	P68104	Pocket5	human	PDB	12
5	Sigma-1 receptor		-7.96	Q99720	Pocket2	human	PDB	37
6	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.76	P45984	Pocket1	human	Swiss-model	24
7	Endoplasmic reticulum chaperone BiP	Dimer	-7.71	P11021	Pocket2	human	PDB	1
8	RAC-alpha serine/threonine-protein kinase		-7.65	P31749	Pocket7	human	PDB	7
9	Endoplasmic reticulum chaperone BiP	Monomer	-7.64	P11021	Pocket1	human	PDB	1
10	Complement Component 3		-7.62	P01024	Pocket3	human	PDB	7
11	RNA-dependent RNA polymerase	+RNA & +Mg	-7.61	QHD43415.1	Pocket6	SARS-CoV-2	PDB	46
12	Anoctamin-6	Dimer	-7.53	Q4KMQ2	Pocket7	human	Swiss-model	15
13	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.5	QHD43423.2	Pocket2	SARS-CoV-2	PDB	13
14	Anoctamin-6	Monomer	-7.45	Q4KMQ2	Pocket5	human	Swiss-model	34
15	Spike protein	Open	-7.43	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	24
16	Envelope protein	Pentamer	-7.42	P0DTC4	Pocket1	SARS-CoV-2	PDB	26
17	Heterogeneous nuclear ribonucleoprotein A1		-7.38	P09651	Pocket2	human	PDB	16
18	Bromodomain-containing protein 2	Dimer	-7.37	P25440	Pocket4	human	PDB	1
19	Tyrosine-protein kinase ABL2		-7.35	P42684	Pocket2	human	PDB	14
20	Eukaryotic initiation factor 4A-I		-7.34	P60842	Pocket2	human	PDB	30
21	Non-structural protein 2		-7.34	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	35
22	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.3	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	23
23	Envelope protein	Pentamer	-7.18	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	23
24	Spike protein	Open	-7.18	QHD43416.1	Pocket1	SARS-CoV-2	PDB	22
25	Spike protein	Closed	-7.13	QHD43416.1	Pocket1	SARS-CoV-2	PDB	27
26	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-7.1	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	41
27	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.09	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	44
28	Caveolin-2		-7.08	P51636	Pocket1	human	Robetta	41
29	Angiotensin converting enzyme 2		-7.07	P59594	Pocket1	human	PDB	24
30	Non-structural protein 4		-7.07	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	35
31	Complement Component 5	Monomer	-7.06	P01031	Pocket1	human	PDB	36
32	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.05	P45983	Pocket1	human	Swiss-model	37
33	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.03	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	28
34	Transmembrane protease serine 2		-7	O15393	Pocket1	human	Robetta	25
35	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.98	P53779	Pocket1	human	PDB	31
36	ORF1ab 5325-5925 Helicase	Dimer	-6.94	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	30
37	Citrate lyase subunit beta-like protein, mitochondrial		-6.86	Q8N0X4	Pocket3	human	PDB	1
38	RAC-beta serine/threonine-protein kinase		-6.84	P31751	Pocket1	human	PDB	41
39	Complement Component 5	Dimer	-6.83	P01031	Pocket18	human	PDB	11
40	Nucleocapsid phosphoprotein	N terminal	-6.79	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	37
41	Nonstructural protein NS8	Dimer	-6.77	A0A6C0N6C6	Pocket4	SARS-CoV-2	PDB	24
42	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.76	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	25
43	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.76	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	25
44	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.74	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	40
45	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.64	/	Pocket1	human	PDB	33
46	Heat shock protein 90		-6.64	P07900	Pocket3	human	PDB	27
47	Glycogen synthase kinase-3 beta		-6.63	P49841	Pocket1	human	PDB	39
48	Disintegrin and metalloproteinase domain-containing protein 17		-6.56	P78536	Pocket2	human	Swiss-model	16
49	ADP ribose phosphatase	Monomer	-6.54	QHD43415.1	Pocket1	SARS-CoV-2	PDB	56
50	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.54	P78536	Pocket2	human		17
51	Papain-like proteinase	Trimer	-6.5	QHD43415.1	Pocket8	SARS-CoV-2	PDB	28
52	Uridylate-specific endoribonuclease	Dimer	-6.47	QHD43415.1	Pocket3	SARS-CoV-2	PDB	45
53	Uridylate-specific endoribonuclease	Monomer	-6.43	QHD43415.1	Pocket1	SARS-CoV-2	PDB	47
54	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-6.37	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	60
55	Nucleocapsid phosphoprotein	C terminal & Monomer	-6.37	P0DTC9	Pocket1	SARS-CoV-2	PDB	37
56	Bromodomain-containing protein 2	Monomer	-6.35	P25440	Pocket1	human	PDB	1
57	Spike protein	Closed	-6.34	QHD43416.1	Pocket9	SARS-CoV-2	Swiss-model	24
58	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.33	P0DTC9	Pocket1	SARS-CoV-2	PDB	31
59	AP2-associated protein kinase 1		-6.25	Q2M2I8	Pocket1	human	PDB	37
60	ADP ribose phosphatase	Dimer	-6.21	QHD43415.1	Pocket2	SARS-CoV-2	PDB	65
61	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.2	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	41
62	Spike protein-heptad repeat 1		-6.19	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	29
63	RNA-dependent RNA polymerase		-6.18	QHD43415.1	Pocket1	SARS-CoV-2	PDB	30
64	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.17	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	30
65	Non-structural protein 10		-6.17	P0DTC1	Pocket1	SARS-CoV-2	PDB	32
66	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.16	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	47
67	2'-O-Methyltransferase		-6.15	P0DTD1	Pocket3	SARS-CoV-2	PDB	29
68	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.13	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	28
69	Non-structural protein 6		-6.09	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	46
70	Non-structural protein 9	Monomer	-6.03	QHD43415.1	Pocket1	SARS-CoV-2	PDB	26
71	Cathepsin L		-5.98	P07711	Pocket1	human	PDB	27
72	Furin		-5.96	P09958	Pocket1	human	PDB	57
73	3C-like proteinase	MD	-5.95	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	40
74	Spike protein S2 subunit		-5.94	/	Pocket1	SARS-CoV-2	PDB	45
75	Nonstructural protein NS8	Monomer	-5.92	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	45
76	Papain-like protease	Monomer	-5.92	QHD43415.1	Pocket5	SARS-CoV-2	PDB	40
77	Nucleocapsid phosphoprotein	C terminal	-5.9	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	43
78	Non-structural protein 7 + Non-structural protein 8	Complex	-5.9	P0DTC1	Pocket3	SARS-CoV-2	PDB	44
79	3C-like proteinase	Monomer	-5.89	QHD43415.1	Pocket2	SARS-CoV-2	PDB	50
80	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.88	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	30
81	3C-like proteinase	MD	-5.83	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	46
82	Non-structural protein 9	Dimer	-5.83	QHD43415.1	Pocket3	SARS-CoV-2	PDB	35
83	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-5.79	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	51
84	Calnexin		-5.76	P27824	Pocket4	human	Swiss-model	62
85	RAC-gamma serine/threonine-protein kinase		-5.75	Q9Y243	Pocket1	human	PDB	38
86	3C-like proteinase	Dimer	-5.75	QHD43415.1	Pocket2	SARS-CoV-2	PDB	51
87	Tyrosine-protein kinase receptor UFO		-5.7	P30530	Pocket2	human	PDB	48
88	Plasminogen activator inhibitor 1	Monomer	-5.63	P05121	Pocket2	human	PDB	47
89	3C-like proteinase	MD	-5.62	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	22
90	Cathepsin L		-5.59	P07711	Pocket5	human	PDB	1
91	Cyclophilin A		-5.58	P62937	Pocket1	human	PDB	57
92	Calnexin	+Ca	-5.58	P27823	Pocket4	human		61
93	3C-like proteinase	MD	-5.54	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	51
94	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.51	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	31
95	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.49	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	28
96	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.49	QHD43423.2	Pocket3	SARS-CoV-2	PDB	32
97	Guanylate kinase		-5.35	Q16774	Pocket1	human	PDB	38
98	ORF7a protein		-5.17	P0DTC7	Pocket1	SARS-CoV-2	PDB	34
99	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.14	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	32
100	Envelope protein	Monomer	-5.08	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	29
101	ORF7a protein		-5.06	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	33
102	Basigin		-4.92	P35613	Pocket1	human	PDB	59
103	C type lectin domain family 4 member M		-4.77	Q9H2X3	Pocket1	human	PDB	50

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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