D3Targets-2019-nCoV

D3Docking

Job Title:DS60-12A

Job File:D360-12A.mol2

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

Molecular Descriptors:Molecular Weight: 326.1
Lipid-Water partition: 1.28
Number of Hydrogen Bond Acceptors: 4
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 3
Number of Heavy Atoms: 22
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 70.08
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	-8.85	QHD43415.1	Pocket6	SARS-CoV-2	PDB	11
2	Dihydroorotate dehydrogenase		-8.79	Q02127	Pocket1	human	PDB	25
3	1-phosphatidylinositol 3-phosphate 5-kinase		-8.59	Q9Y2I7	Pocket2	human	PDB	23
4	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.59	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	14
5	Endoplasmic reticulum chaperone BiP	Monomer	-8.43	P11021	Pocket1	human	PDB	1
6	Spike protein	Closed	-8.26	QHD43416.1	Pocket1	SARS-CoV-2	PDB	9
7	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.25	O76074	Pocket1	human	PDB	36
8	Anoctamin-6	Dimer	-8.11	Q4KMQ2	Pocket1	human	Swiss-model	21
9	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.05	P78536	Pocket1	human		7
10	Spike protein	Open	-8.05	QHD43416.1	Pocket8	SARS-CoV-2	PDB	8
11	Non-structural protein 2		-8.03	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	24
12	RAC-alpha serine/threonine-protein kinase		-8.02	P31749	Pocket1	human	PDB	33
13	Sigma-1 receptor		-8.02	Q99720	Pocket2	human	PDB	35
14	Disintegrin and metalloproteinase domain-containing protein 17		-8	P78536	Pocket1	human	Swiss-model	8
15	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-7.97	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	25
16	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.95	P45984	Pocket1	human	Swiss-model	22
17	Eukaryotic initiation factor 4A-I		-7.92	P60842	Pocket3	human	PDB	11
18	RAC-beta serine/threonine-protein kinase		-7.89	P31751	Pocket1	human	PDB	13
19	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-7.85	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	12
20	Caveolin-2		-7.83	P51636	Pocket1	human	Robetta	23
21	Bromodomain-containing protein 2	Dimer	-7.82	P25440	Pocket3	human	PDB	1
22	Anoctamin-6	Monomer	-7.82	Q4KMQ2	Pocket1	human	Swiss-model	10
23	Bromodomain-containing protein 2	Monomer	-7.81	P25440	Pocket1	human	PDB	1
24	Complement Component 5	Dimer	-7.76	P01031	Pocket8	human	PDB	19
25	ORF1ab 5325-5925 Helicase	Dimer	-7.73	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	12
26	ADP ribose phosphatase	Dimer	-7.72	QHD43415.1	Pocket2	SARS-CoV-2	PDB	26
27	Endoplasmic reticulum chaperone BiP	Dimer	-7.7	P11021	Pocket2	human	PDB	1
28	ADP ribose phosphatase	Monomer	-7.65	QHD43415.1	Pocket1	SARS-CoV-2	PDB	27
29	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.62	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	6
30	Non-structural protein 4		-7.6	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	26
31	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.6	P45983	Pocket1	human	Swiss-model	24
32	Papain-like proteinase	Trimer	-7.55	QHD43415.1	Pocket1	SARS-CoV-2	PDB	16
33	Complement Component 5	Monomer	-7.52	P01031	Pocket1	human	PDB	27
34	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-7.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
35	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-7.52	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	10
36	3C-like proteinase	Dimer	-7.51	QHD43415.1	Pocket1	SARS-CoV-2	PDB	18
37	Nonstructural protein NS8	Dimer	-7.5	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	20
38	Envelope protein	Pentamer	-7.49	P0DTC4	Pocket1	SARS-CoV-2	PDB	26
39	Furin		-7.48	P09958	Pocket1	human	PDB	15
40	Elongation factor 1-alpha 1		-7.41	P68104	Pocket1	human	PDB	25
41	Nucleocapsid phosphoprotein	N terminal	-7.38	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	25
42	2'-O-Methyltransferase		-7.36	P0DTD1	Pocket1	SARS-CoV-2	PDB	13
43	Heat shock protein 90		-7.36	P07900	Pocket3	human	PDB	16
44	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.31	/	Pocket1	human	PDB	19
45	Complement Component 3		-7.27	P01024	Pocket8	human	PDB	9
46	Heterogeneous nuclear ribonucleoprotein A1		-7.26	P09651	Pocket1	human	PDB	28
47	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.21	QHD43423.2	Pocket2	SARS-CoV-2	PDB	20
48	Spike protein	Open	-7.2	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	29
49	3C-like proteinase	MD	-7.19	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	3
50	Transmembrane protease serine 2		-7.14	O15393	Pocket2	human	Robetta	22
51	Uridylate-specific endoribonuclease	Dimer	-7.14	QHD43415.1	Pocket3	SARS-CoV-2	PDB	25
52	Nonstructural protein NS8	Monomer	-7.12	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	16
53	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.11	P0DTC9	Pocket2	SARS-CoV-2	PDB	5
54	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-7.08	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	36
55	Nucleocapsid phosphoprotein	C terminal & Monomer	-7.05	P0DTC9	Pocket1	SARS-CoV-2	PDB	27
56	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.05	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	21
57	Tyrosine-protein kinase ABL2		-7.01	P42684	Pocket2	human	PDB	21
58	Glycogen synthase kinase-3 beta		-7.01	P49841	Pocket1	human	PDB	29
59	AP2-associated protein kinase 1		-7	Q2M2I8	Pocket1	human	PDB	21
60	Spike protein	Closed	-6.94	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	24
61	Uridylate-specific endoribonuclease	Monomer	-6.92	QHD43415.1	Pocket1	SARS-CoV-2	PDB	31
62	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.9	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	25
63	Non-structural protein 6		-6.9	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	26
64	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.88	P53779	Pocket1	human	PDB	32
65	Citrate lyase subunit beta-like protein, mitochondrial		-6.88	Q8N0X4	Pocket1	human	PDB	1
66	Spike protein S2 subunit		-6.87	/	Pocket1	SARS-CoV-2	PDB	18
67	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.83	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
68	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.83	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	17
69	Calnexin		-6.79	P27824	Pocket4	human	Swiss-model	17
70	Angiotensin converting enzyme 2		-6.78	P59594	Pocket1	human	PDB	30
71	RNA-dependent RNA polymerase		-6.78	QHD43415.1	Pocket4	SARS-CoV-2	PDB	20
72	Cathepsin L		-6.74	P07711	Pocket2	human	PDB	17
73	Nucleocapsid phosphoprotein	C terminal	-6.69	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	29
74	Tyrosine-protein kinase receptor UFO		-6.67	P30530	Pocket1	human	PDB	24
75	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.66	QHD43423.2	Pocket1	SARS-CoV-2	PDB	8
76	Calnexin	+Ca	-6.65	P27823	Pocket4	human		21
77	Plasminogen activator inhibitor 1	Monomer	-6.55	P05121	Pocket3	human	PDB	20
78	Non-structural protein 7 + Non-structural protein 8	Complex	-6.54	P0DTC1	Pocket1	SARS-CoV-2	PDB	24
79	3C-like proteinase	MD	-6.51	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	22
80	3C-like proteinase	MD	-6.51	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	23
81	Envelope protein	Pentamer	-6.46	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	39
82	3C-like proteinase	MD	-6.44	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	31
83	Spike protein-heptad repeat 1		-6.42	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	18
84	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.41	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	23
85	RAC-gamma serine/threonine-protein kinase		-6.34	Q9Y243	Pocket1	human	PDB	17
86	3C-like proteinase	Monomer	-6.32	QHD43415.1	Pocket1	SARS-CoV-2	PDB	22
87	Papain-like protease	Monomer	-6.28	QHD43415.1	Pocket5	SARS-CoV-2	PDB	29
88	Non-structural protein 10		-6.27	P0DTC1	Pocket1	SARS-CoV-2	PDB	30
89	Basigin		-6.12	P35613	Pocket1	human	PDB	8
90	Cyclophilin A		-6.1	P62937	Pocket1	human	PDB	39
91	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	18
92	Cathepsin L		-5.97	P07711	Pocket1	human	PDB	1
93	Guanylate kinase		-5.94	Q16774	Pocket1	human	PDB	24
94	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	28
95	Non-structural protein 9	Dimer	-5.88	QHD43415.1	Pocket3	SARS-CoV-2	PDB	33
96	Non-structural protein 9	Monomer	-5.88	QHD43415.1	Pocket1	SARS-CoV-2	PDB	33
97	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.87	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	16
98	Envelope protein	Monomer	-5.81	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	10
99	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	24
100	C type lectin domain family 4 member M		-5.63	Q9H2X3	Pocket1	human	PDB	23
101	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.62	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	17
102	ORF7a protein		-5.44	P0DTC7	Pocket1	SARS-CoV-2	PDB	30
103	ORF7a protein		-4.79	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	44

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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