D3Targets-2019-nCoV

D3Docking

Job Title:18A2

Job File:DS60-18A2.mol2

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

Molecular Descriptors:Molecular Weight: 849.34
Lipid-Water partition: 3.3
Number of Hydrogen Bond Acceptors: 11
Number of Hydrogen Bond Donors: 6
Number of Rotatable Bonds: 21
Number of Heavy Atoms: 60
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 238.13
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	1-phosphatidylinositol 3-phosphate 5-kinase		-12.04	Q9Y2I7	Pocket2	human	PDB	1
2	RNA-dependent RNA polymerase	+RNA & +Mg	-11.1	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
3	RAC-alpha serine/threonine-protein kinase		-10.75	P31749	Pocket1	human	PDB	3
4	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-10.43	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
5	Anoctamin-6	Monomer	-10.14	Q4KMQ2	Pocket2	human	Swiss-model	1
6	Anoctamin-6	Dimer	-9.9	Q4KMQ2	Pocket1	human	Swiss-model	3
7	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-9.76	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
8	cGMP-specific 3',5'-cyclic phosphodiesterase		-9.76	O76074	Pocket1	human	PDB	17
9	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.72	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
10	Spike protein	Open	-9.6	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
11	Envelope protein	Pentamer	-9.49	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
12	Complement Component 5	Dimer	-9.43	P01031	Pocket1	human	PDB	2
13	Endoplasmic reticulum chaperone BiP	Monomer	-9.34	P11021	Pocket1	human	PDB	1
14	Transmembrane protease serine 2		-9.27	O15393	Pocket1	human	Robetta	1
15	Papain-like proteinase	Trimer	-9.27	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
16	Non-structural protein 4		-9.27	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	6
17	Endoplasmic reticulum chaperone BiP	Dimer	-9.22	P11021	Pocket2	human	PDB	1
18	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.22	P53779	Pocket1	human	PDB	4
19	Spike protein	Closed	-9.17	QHD43416.1	Pocket2	SARS-CoV-2	PDB	3
20	ORF1ab 5325-5925 Helicase	Dimer	-9.12	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
21	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-9.02	/	Pocket1	human	PDB	2
22	Heat shock protein 90		-9.01	P07900	Pocket3	human	PDB	2
23	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.96	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	2
24	Non-structural protein 2		-8.94	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	4
25	Eukaryotic initiation factor 4A-I		-8.93	P60842	Pocket2	human	PDB	8
26	Complement Component 3		-8.89	P01024	Pocket1	human	PDB	2
27	Elongation factor 1-alpha 1		-8.84	P68104	Pocket1	human	PDB	4
28	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.84	P45984	Pocket1	human	Swiss-model	7
29	ADP ribose phosphatase	Monomer	-8.82	QHD43415.1	Pocket1	SARS-CoV-2	PDB	7
30	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.8	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
31	Caveolin-2		-8.8	P51636	Pocket1	human	Robetta	11
32	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.76	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
33	Glycogen synthase kinase-3 beta		-8.76	P49841	Pocket1	human	PDB	4
34	RAC-beta serine/threonine-protein kinase		-8.7	P31751	Pocket1	human	PDB	3
35	Angiotensin converting enzyme 2		-8.7	P59594	Pocket1	human	PDB	3
36	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.69	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	3
37	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.69	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	3
38	Nucleocapsid phosphoprotein	N terminal	-8.69	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	8
39	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.69	QHD43423.2	Pocket2	SARS-CoV-2	PDB	2
40	RNA-dependent RNA polymerase		-8.63	QHD43415.1	Pocket3	SARS-CoV-2	PDB	3
41	3C-like proteinase	Dimer	-8.62	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
42	Tyrosine-protein kinase ABL2		-8.59	P42684	Pocket1	human	PDB	9
43	ADP ribose phosphatase	Dimer	-8.59	QHD43415.1	Pocket2	SARS-CoV-2	PDB	10
44	Nonstructural protein NS8	Dimer	-8.55	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	6
45	Spike protein S2 subunit		-8.48	/	Pocket1	SARS-CoV-2	PDB	2
46	Envelope protein	Pentamer	-8.47	P0DTC4	Pocket1	SARS-CoV-2	PDB	8
47	Heterogeneous nuclear ribonucleoprotein A1		-8.36	P09651	Pocket1	human	PDB	10
48	Nucleocapsid phosphoprotein	C terminal & Monomer	-8.31	P0DTC9	Pocket1	SARS-CoV-2	PDB	10
49	Uridylate-specific endoribonuclease	Dimer	-8.3	QHD43415.1	Pocket2	SARS-CoV-2	PDB	9
50	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.21	P45983	Pocket1	human	Swiss-model	19
51	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.17	P78536	Pocket1	human		7
52	Dihydroorotate dehydrogenase		-8.16	Q02127	Pocket3	human	PDB	2
53	AP2-associated protein kinase 1		-8.14	Q2M2I8	Pocket1	human	PDB	6
54	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.1	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	15
55	Spike protein	Open	-8.02	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	3
56	Disintegrin and metalloproteinase domain-containing protein 17		-8	P78536	Pocket1	human	Swiss-model	8
57	Non-structural protein 7 + Non-structural protein 8	Complex	-7.97	P0DTC1	Pocket1	SARS-CoV-2	PDB	3
58	Spike protein	Closed	-7.93	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	5
59	2'-O-Methyltransferase		-7.93	P0DTD1	Pocket1	SARS-CoV-2	PDB	5
60	Uridylate-specific endoribonuclease	Monomer	-7.92	QHD43415.1	Pocket1	SARS-CoV-2	PDB	11
61	Complement Component 5	Monomer	-7.9	P01031	Pocket1	human	PDB	19
62	Furin		-7.89	P09958	Pocket1	human	PDB	9
63	Nonstructural protein NS8	Monomer	-7.82	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
64	Tyrosine-protein kinase receptor UFO		-7.79	P30530	Pocket1	human	PDB	7
65	Non-structural protein 10		-7.73	P0DTC1	Pocket1	SARS-CoV-2	PDB	5
66	Citrate lyase subunit beta-like protein, mitochondrial		-7.71	Q8N0X4	Pocket1	human	PDB	1
67	3C-like proteinase	MD	-7.71	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	11
68	Bromodomain-containing protein 2	Dimer	-7.7	P25440	Pocket1	human	PDB	1
69	3C-like proteinase	MD	-7.61	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
70	Plasminogen activator inhibitor 1	Monomer	-7.6	P05121	Pocket3	human	PDB	5
71	Nucleocapsid phosphoprotein	C terminal	-7.6	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	11
72	Sigma-1 receptor		-7.58	Q99720	Pocket1	human	PDB	3
73	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.55	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	10
74	Spike protein-heptad repeat 1		-7.55	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
75	3C-like proteinase	Monomer	-7.54	QHD43415.1	Pocket2	SARS-CoV-2	PDB	6
76	Cyclophilin A		-7.52	P62937	Pocket1	human	PDB	6
77	3C-like proteinase	MD	-7.46	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
78	3C-like proteinase	MD	-7.42	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
79	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.38	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
80	Non-structural protein 6		-7.37	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	17
81	Papain-like protease	Monomer	-7.36	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
82	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.34	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	13
83	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.34	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
84	Envelope protein	Monomer	-7.3	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
85	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.27	P0DTC9	Pocket2	SARS-CoV-2	PDB	5
86	C type lectin domain family 4 member M		-7.22	Q9H2X3	Pocket1	human	PDB	2
87	Cathepsin L		-7.16	P07711	Pocket1	human	PDB	4
88	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.13	QHD43423.2	Pocket1	SARS-CoV-2	PDB	4
89	Non-structural protein 9	Dimer	-7.02	QHD43415.1	Pocket2	SARS-CoV-2	PDB	10
90	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.02	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
91	Guanylate kinase		-6.99	Q16774	Pocket1	human	PDB	6
92	Bromodomain-containing protein 2	Monomer	-6.95	P25440	Pocket1	human	PDB	1
93	Calnexin	+Ca	-6.74	P27823	Pocket1	human		5
94	Cathepsin L		-6.69	P07711	Pocket1	human	PDB	1
95	Calnexin		-6.42	P27824	Pocket2	human	Swiss-model	5
96	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.34	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
97	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.31	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	6
98	Non-structural protein 9	Monomer	-6.24	QHD43415.1	Pocket1	SARS-CoV-2	PDB	19
99	RAC-gamma serine/threonine-protein kinase		-5.92	Q9Y243	Pocket1	human	PDB	30
100	Basigin		-5.74	P35613	Pocket1	human	PDB	19
101	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.89	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	43
102	ORF7a protein		-4.75	P0DTC7	Pocket1	SARS-CoV-2	PDB	54
103	ORF7a protein		-4.65	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	49

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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