D3Targets-2019-nCoV

D3Docking

Job Title:B2

Job File:CS.sdf

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

Molecular Descriptors:Molecular Weight: 464.35
Lipid-Water partition: 3.81
Number of Hydrogen Bond Acceptors: 5
Number of Hydrogen Bond Donors: 4
Number of Rotatable Bonds: 5
Number of Heavy Atoms: 33
Number of Aliphatic Rings of a Molecular: 4
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 97.99
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RAC-alpha serine/threonine-protein kinase		-12.22	P31749	Pocket1	human	PDB	1
2	cGMP-specific 3',5'-cyclic phosphodiesterase		-12.1	O76074	Pocket1	human	PDB	1
3	1-phosphatidylinositol 3-phosphate 5-kinase		-11.62	Q9Y2I7	Pocket2	human	PDB	1
4	Anoctamin-6	Dimer	-10.9	Q4KMQ2	Pocket5	human	Swiss-model	1
5	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-10.8	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
6	Anoctamin-6	Monomer	-10.67	Q4KMQ2	Pocket4	human	Swiss-model	1
7	Sigma-1 receptor		-10.39	Q99720	Pocket2	human	PDB	4
8	Nucleocapsid phosphoprotein	N terminal	-10.35	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
9	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-10.16	P53779	Pocket1	human	PDB	1
10	Spike protein	Open	-10.13	QHD43416.1	Pocket2	SARS-CoV-2	PDB	2
11	Glycogen synthase kinase-3 beta		-10.11	P49841	Pocket1	human	PDB	1
12	ORF1ab 5325-5925 Helicase	Dimer	-10.08	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	1
13	Elongation factor 1-alpha 1		-10.07	P68104	Pocket1	human	PDB	1
14	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-10.01	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
15	Non-structural protein 4		-9.95	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
16	RNA-dependent RNA polymerase	+RNA & +Mg	-9.88	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
17	Non-structural protein 2		-9.81	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	3
18	Endoplasmic reticulum chaperone BiP	Dimer	-9.76	P11021	Pocket2	human	PDB	1
19	Complement Component 5	Dimer	-9.66	P01031	Pocket8	human	PDB	2
20	RAC-beta serine/threonine-protein kinase		-9.59	P31751	Pocket1	human	PDB	2
21	Plasminogen activator inhibitor 1	Monomer	-9.58	P05121	Pocket3	human	PDB	1
22	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-9.53	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
23	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-9.5	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
24	Eukaryotic initiation factor 4A-I		-9.44	P60842	Pocket3	human	PDB	1
25	AP2-associated protein kinase 1		-9.44	Q2M2I8	Pocket1	human	PDB	1
26	Envelope protein	Pentamer	-9.42	P0DTC4	Pocket1	SARS-CoV-2	PDB	5
27	2'-O-Methyltransferase		-9.4	P0DTD1	Pocket11	SARS-CoV-2	PDB	1
28	Spike protein	Closed	-9.37	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	2
29	Nucleocapsid phosphoprotein	C terminal & Monomer	-9.33	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
30	Furin		-9.32	P09958	Pocket1	human	PDB	1
31	Papain-like proteinase	Trimer	-9.32	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
32	Dihydroorotate dehydrogenase		-9.3	Q02127	Pocket1	human	PDB	18
33	Complement Component 3		-9.3	P01024	Pocket1	human	PDB	1
34	Heterogeneous nuclear ribonucleoprotein A1		-9.25	P09651	Pocket1	human	PDB	2
35	Transmembrane protease serine 2		-9.22	O15393	Pocket1	human	Robetta	1
36	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.18	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
37	3C-like proteinase	Dimer	-9.16	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
38	Uridylate-specific endoribonuclease	Dimer	-9.16	QHD43415.1	Pocket3	SARS-CoV-2	PDB	2
39	Caveolin-2		-9.15	P51636	Pocket1	human	Robetta	7
40	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.14	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
41	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-9.09	/	Pocket1	human	PDB	2
42	Endoplasmic reticulum chaperone BiP	Monomer	-9.08	P11021	Pocket1	human	PDB	1
43	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.06	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
44	Spike protein	Open	-9.06	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	2
45	Citrate lyase subunit beta-like protein, mitochondrial		-9.03	Q8N0X4	Pocket1	human	PDB	1
46	3C-like proteinase	MD	-9.02	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
47	ADP ribose phosphatase	Monomer	-8.91	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
48	Complement Component 5	Monomer	-8.88	P01031	Pocket1	human	PDB	7
49	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.85	P45984	Pocket1	human	Swiss-model	7
50	Nucleocapsid phosphoprotein	C terminal	-8.84	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	2
51	Nonstructural protein NS8	Dimer	-8.82	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	4
52	ADP ribose phosphatase	Dimer	-8.81	QHD43415.1	Pocket2	SARS-CoV-2	PDB	7
53	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.8	QHD43423.2	Pocket13	SARS-CoV-2	PDB	1
54	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.74	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
55	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.71	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	2
56	Tyrosine-protein kinase receptor UFO		-8.71	P30530	Pocket1	human	PDB	1
57	Spike protein	Closed	-8.7	QHD43416.1	Pocket2	SARS-CoV-2	PDB	9
58	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-8.69	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
59	3C-like proteinase	MD	-8.68	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
60	RNA-dependent RNA polymerase		-8.62	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
61	Spike protein S2 subunit		-8.59	/	Pocket1	SARS-CoV-2	PDB	2
62	Uridylate-specific endoribonuclease	Monomer	-8.56	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
63	Angiotensin converting enzyme 2		-8.56	P59594	Pocket1	human	PDB	3
64	Bromodomain-containing protein 2	Dimer	-8.54	P25440	Pocket1	human	PDB	1
65	3C-like proteinase	MD	-8.53	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
66	Tyrosine-protein kinase ABL2		-8.46	P42684	Pocket1	human	PDB	12
67	Envelope protein	Pentamer	-8.44	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	5
68	Cathepsin L		-8.44	P07711	Pocket2	human	PDB	1
69	Non-structural protein 7 + Non-structural protein 8	Complex	-8.37	P0DTC1	Pocket2	SARS-CoV-2	PDB	1
70	Non-structural protein 6		-8.32	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	2
71	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.28	P45983	Pocket1	human	Swiss-model	15
72	3C-like proteinase	Monomer	-8.28	QHD43415.1	Pocket5	SARS-CoV-2	PDB	2
73	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.24	P78536	Pocket1	human		6
74	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.21	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
75	Heat shock protein 90		-8.18	P07900	Pocket3	human	PDB	4
76	Nucleocapsid phosphoprotein	C terminal & Dimer	-8.11	P0DTC9	Pocket1	SARS-CoV-2	PDB	2
77	Nonstructural protein NS8	Monomer	-8.01	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
78	Spike protein-heptad repeat 1		-7.98	QHD43416.1	Pocket2	SARS-CoV-2	Swiss-model	1
79	3C-like proteinase	MD	-7.95	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
80	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.89	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
81	Non-structural protein 10		-7.87	P0DTC1	Pocket1	SARS-CoV-2	PDB	4
82	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.85	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
83	Disintegrin and metalloproteinase domain-containing protein 17		-7.8	P78536	Pocket4	human	Swiss-model	1
84	Guanylate kinase		-7.73	Q16774	Pocket1	human	PDB	1
85	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.62	QHD43423.2	Pocket1	SARS-CoV-2	PDB	2
86	C type lectin domain family 4 member M		-7.62	Q9H2X3	Pocket1	human	PDB	2
87	Non-structural protein 9	Dimer	-7.6	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
88	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.53	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	1
89	Calnexin		-7.46	P27824	Pocket1	human	Swiss-model	2
90	Bromodomain-containing protein 2	Monomer	-7.44	P25440	Pocket1	human	PDB	1
91	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.36	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
92	Cathepsin L		-7.35	P07711	Pocket1	human	PDB	1
93	Papain-like protease	Monomer	-7.29	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
94	Non-structural protein 9	Monomer	-7.28	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
95	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-7.26	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
96	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-7.22	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
97	Cyclophilin A		-7.17	P62937	Pocket2	human	PDB	1
98	Calnexin	+Ca	-7.16	P27823	Pocket1	human		3
99	RAC-gamma serine/threonine-protein kinase		-7.14	Q9Y243	Pocket1	human	PDB	9
100	Basigin		-6.66	P35613	Pocket1	human	PDB	2
101	ORF7a protein		-6.24	P0DTC7	Pocket1	SARS-CoV-2	PDB	9
102	Envelope protein	Monomer	-6.1	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	5
103	ORF7a protein		-5.69	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	12

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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