D3Targets-2019-nCoV

D3Docking

Job Title:title_231108163627

Job File:test.sdf

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

Molecular Descriptors:Molecular Weight: 526.97
Lipid-Water partition: -4.03
Number of Hydrogen Bond Acceptors: 18
Number of Hydrogen Bond Donors: 3
Number of Rotatable Bonds: 8
Number of Heavy Atoms: 33
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 300.83
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RNA-dependent RNA polymerase	+RNA & +Mg	-12.95	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
2	Eukaryotic initiation factor 4A-I		-11.88	P60842	Pocket2	human	PDB	1
3	Dihydroorotate dehydrogenase		-11.54	Q02127	Pocket1	human	PDB	2
4	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-11.37	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
5	cGMP-specific 3',5'-cyclic phosphodiesterase		-10.35	O76074	Pocket1	human	PDB	9
6	Endoplasmic reticulum chaperone BiP	Monomer	-10.32	P11021	Pocket1	human	PDB	1
7	Spike protein	Open	-10.28	QHD43416.1	Pocket8	SARS-CoV-2	PDB	1
8	ADP ribose phosphatase	Dimer	-10.15	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
9	ADP ribose phosphatase	Monomer	-10.1	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
10	Endoplasmic reticulum chaperone BiP	Dimer	-10.05	P11021	Pocket2	human	PDB	1
11	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.98	P53779	Pocket1	human	PDB	1
12	RNA-dependent RNA polymerase		-9.97	QHD43415.1	Pocket4	SARS-CoV-2	PDB	1
13	Anoctamin-6	Dimer	-9.94	Q4KMQ2	Pocket2	human	Swiss-model	1
14	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.84	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
15	1-phosphatidylinositol 3-phosphate 5-kinase		-9.75	Q9Y2I7	Pocket2	human	PDB	9
16	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.67	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
17	Spike protein	Closed	-9.44	QHD43416.1	Pocket10	SARS-CoV-2	PDB	1
18	Anoctamin-6	Monomer	-9.43	Q4KMQ2	Pocket4	human	Swiss-model	2
19	RAC-alpha serine/threonine-protein kinase		-9.4	P31749	Pocket1	human	PDB	11
20	3C-like proteinase	MD	-9.39	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
21	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.36	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
22	Complement Component 5	Monomer	-9.32	P01031	Pocket1	human	PDB	4
23	Spike protein S2 subunit		-9.09	/	Pocket1	SARS-CoV-2	PDB	1
24	Non-structural protein 2		-9.06	QHD43415.1	Pocket3	SARS-CoV-2	Robetta	4
25	Nonstructural protein NS8	Dimer	-9.04	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
26	Complement Component 5	Dimer	-8.91	P01031	Pocket1	human	PDB	5
27	Furin		-8.9	P09958	Pocket1	human	PDB	1
28	Papain-like proteinase	Trimer	-8.85	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
29	3C-like proteinase	Dimer	-8.84	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
30	3C-like proteinase	MD	-8.83	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
31	Complement Component 3		-8.81	P01024	Pocket1	human	PDB	2
32	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.71	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
33	Bromodomain-containing protein 2	Dimer	-8.7	P25440	Pocket1	human	PDB	1
34	Caveolin-2		-8.7	P51636	Pocket1	human	Robetta	14
35	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.69	P45984	Pocket1	human	Swiss-model	11
36	Heat shock protein 90		-8.69	P07900	Pocket3	human	PDB	3
37	Elongation factor 1-alpha 1		-8.67	P68104	Pocket1	human	PDB	6
38	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.64	QHD43423.2	Pocket2	SARS-CoV-2	PDB	2
39	Non-structural protein 4		-8.63	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	9
40	Transmembrane protease serine 2		-8.58	O15393	Pocket1	human	Robetta	3
41	Heterogeneous nuclear ribonucleoprotein A1		-8.53	P09651	Pocket1	human	PDB	7
42	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.51	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
43	Spike protein	Open	-8.49	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	5
44	Uridylate-specific endoribonuclease	Dimer	-8.48	QHD43415.1	Pocket2	SARS-CoV-2	PDB	8
45	Sigma-1 receptor		-8.47	Q99720	Pocket2	human	PDB	26
46	ORF1ab 5325-5925 Helicase	Dimer	-8.47	QHD43415.1	Pocket8	SARS-CoV-2	Swiss-model	1
47	3C-like proteinase	MD	-8.47	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
48	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.47	P0DTD1	Pocket4	SARS-CoV-2	Molecular Dynamics	2
49	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.46	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
50	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.42	/	Pocket1	human	PDB	5
51	3C-like proteinase	Monomer	-8.36	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
52	Disintegrin and metalloproteinase domain-containing protein 17		-8.28	P78536	Pocket1	human	Swiss-model	4
53	Glycogen synthase kinase-3 beta		-8.25	P49841	Pocket1	human	PDB	9
54	Angiotensin converting enzyme 2		-8.24	P59594	Pocket1	human	PDB	8
55	Nucleocapsid phosphoprotein	C terminal & Dimer	-8.21	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
56	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.19	P78536	Pocket1	human		6
57	Nucleocapsid phosphoprotein	N terminal	-8.19	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	16
58	Citrate lyase subunit beta-like protein, mitochondrial		-8.13	Q8N0X4	Pocket2	human	PDB	1
59	2'-O-Methyltransferase		-8.12	P0DTD1	Pocket1	SARS-CoV-2	PDB	4
60	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.1	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
61	Papain-like protease	Monomer	-8.06	QHD43415.1	Pocket5	SARS-CoV-2	PDB	2
62	Non-structural protein 7 + Non-structural protein 8	Complex	-8.03	P0DTC1	Pocket1	SARS-CoV-2	PDB	3
63	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.01	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	8
64	AP2-associated protein kinase 1		-7.96	Q2M2I8	Pocket5	human	PDB	2
65	Envelope protein	Pentamer	-7.95	P0DTC4	Pocket1	SARS-CoV-2	PDB	16
66	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.95	P45983	Pocket3	human	Swiss-model	11
67	Spike protein	Closed	-7.91	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	1
68	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.91	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	1
69	Nonstructural protein NS8	Monomer	-7.91	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
70	Non-structural protein 6		-7.86	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	7
71	Cathepsin L		-7.86	P07711	Pocket4	human	PDB	1
72	Tyrosine-protein kinase ABL2		-7.79	P42684	Pocket1	human	PDB	25
73	RAC-beta serine/threonine-protein kinase		-7.77	P31751	Pocket4	human	PDB	2
74	Plasminogen activator inhibitor 1	Monomer	-7.7	P05121	Pocket3	human	PDB	5
75	Nucleocapsid phosphoprotein	C terminal & Monomer	-7.69	P0DTC9	Pocket1	SARS-CoV-2	PDB	20
76	C type lectin domain family 4 member M		-7.61	Q9H2X3	Pocket1	human	PDB	2
77	Uridylate-specific endoribonuclease	Monomer	-7.59	QHD43415.1	Pocket1	SARS-CoV-2	PDB	14
78	Guanylate kinase		-7.59	Q16774	Pocket3	human	PDB	2
79	Tyrosine-protein kinase receptor UFO		-7.57	P30530	Pocket1	human	PDB	7
80	3C-like proteinase	MD	-7.55	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
81	Calnexin		-7.5	P27824	Pocket4	human	Swiss-model	3
82	Cyclophilin A		-7.35	P62937	Pocket2	human	PDB	1
83	Non-structural protein 10		-7.24	P0DTC1	Pocket1	SARS-CoV-2	PDB	10
84	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.2	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
85	Non-structural protein 9	Dimer	-7.18	QHD43415.1	Pocket4	SARS-CoV-2	PDB	1
86	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.1	QHD43423.2	Pocket2	SARS-CoV-2	PDB	1
87	Envelope protein	Pentamer	-7.06	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	25
88	Bromodomain-containing protein 2	Monomer	-7.02	P25440	Pocket1	human	PDB	1
89	Non-structural protein 9	Monomer	-6.96	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
90	Cathepsin L		-6.92	P07711	Pocket1	human	PDB	8
91	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.91	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
92	Basigin		-6.83	P35613	Pocket2	human	PDB	4
93	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.81	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
94	Spike protein-heptad repeat 1		-6.69	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	9
95	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.68	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
96	Calnexin	+Ca	-6.59	P27823	Pocket2	human		3
97	Nucleocapsid phosphoprotein	C terminal	-6.52	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	29
98	Envelope protein	Monomer	-6.44	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	4
99	RAC-gamma serine/threonine-protein kinase		-6.33	Q9Y243	Pocket1	human	PDB	18
100	ORF7a protein		-5.97	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	6
101	ORF7a protein		-5.79	P0DTC7	Pocket1	SARS-CoV-2	PDB	19
102	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.76	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	30
103	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.13	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	38

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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