D3Targets-2019-nCoV

D3Docking

Job Title:title_220830152421

Job File:Structure2D_CID_446378.sdf

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

Molecular Descriptors:Molecular Weight: 650.33
Lipid-Water partition: 3.93
Number of Hydrogen Bond Acceptors: 12
Number of Hydrogen Bond Donors: 2
Number of Rotatable Bonds: 13
Number of Heavy Atoms: 46
Number of Aliphatic Rings of a Molecular: 3
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 171.96
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		-9.12	Q9Y2I7	Pocket2	human	PDB	17
2	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
3	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.73	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
4	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.61	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
5	RNA-dependent RNA polymerase	+RNA & +Mg	-8.32	QHD43415.1	Pocket1	SARS-CoV-2	PDB	10
6	Transmembrane protease serine 2		-8.29	O15393	Pocket1	human	Robetta	5
7	Heat shock protein 90		-8.15	P07900	Pocket3	human	PDB	4
8	ADP ribose phosphatase	Dimer	-8.14	QHD43415.1	Pocket3	SARS-CoV-2	PDB	14
9	Non-structural protein 2		-8.1	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	15
10	Anoctamin-6	Monomer	-8.09	Q4KMQ2	Pocket2	human	Swiss-model	11
11	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.08	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	15
12	Papain-like proteinase	Trimer	-8.06	QHD43415.1	Pocket1	SARS-CoV-2	PDB	13
13	Complement Component 5	Monomer	-8.01	P01031	Pocket3	human	PDB	3
14	Non-structural protein 4		-8	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	18
15	Complement Component 5	Dimer	-7.95	P01031	Pocket3	human	PDB	3
16	Elongation factor 1-alpha 1		-7.95	P68104	Pocket1	human	PDB	15
17	Nucleocapsid phosphoprotein	C terminal & Monomer	-7.93	P0DTC9	Pocket1	SARS-CoV-2	PDB	16
18	Spike protein	Open	-7.83	QHD43416.1	Pocket2	SARS-CoV-2	PDB	22
19	Envelope protein	Pentamer	-7.82	P0DTC4	Pocket1	SARS-CoV-2	PDB	17
20	Nucleocapsid phosphoprotein	N terminal	-7.82	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	22
21	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.8	/	Pocket1	human	PDB	10
22	RNA-dependent RNA polymerase		-7.76	QHD43415.1	Pocket3	SARS-CoV-2	PDB	5
23	Anoctamin-6	Dimer	-7.75	Q4KMQ2	Pocket4	human	Swiss-model	15
24	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-7.71	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
25	Spike protein	Open	-7.7	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	19
26	Sigma-1 receptor		-7.7	Q99720	Pocket1	human	PDB	3
27	3C-like proteinase	Dimer	-7.61	QHD43415.1	Pocket1	SARS-CoV-2	PDB	17
28	Tyrosine-protein kinase ABL2		-7.61	P42684	Pocket1	human	PDB	28
29	Angiotensin converting enzyme 2		-7.54	P59594	Pocket1	human	PDB	15
30	Eukaryotic initiation factor 4A-I		-7.45	P60842	Pocket2	human	PDB	29
31	Nonstructural protein NS8	Dimer	-7.45	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	21
32	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.44	P45983	Pocket1	human	Swiss-model	26
33	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.4	P0DTD1	Pocket4	SARS-CoV-2	Molecular Dynamics	7
34	Uridylate-specific endoribonuclease	Monomer	-7.39	QHD43415.1	Pocket1	SARS-CoV-2	PDB	19
35	Nucleocapsid phosphoprotein	C terminal	-7.38	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	13
36	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-7.3	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	13
37	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.22	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	15
38	Spike protein	Closed	-7.21	QHD43416.1	Pocket1	SARS-CoV-2	PDB	27
39	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.19	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	18
40	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.17	P45984	Pocket1	human	Swiss-model	36
41	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-7.16	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	19
42	Dihydroorotate dehydrogenase		-7.15	Q02127	Pocket3	human	PDB	12
43	3C-like proteinase	MD	-7.15	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
44	Spike protein S2 subunit		-7.12	/	Pocket1	SARS-CoV-2	PDB	13
45	ORF1ab 5325-5925 Helicase	Dimer	-7.12	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	24
46	2'-O-Methyltransferase		-7.08	P0DTD1	Pocket1	SARS-CoV-2	PDB	19
47	Caveolin-2		-7.06	P51636	Pocket1	human	Robetta	41
48	AP2-associated protein kinase 1		-7.06	Q2M2I8	Pocket5	human	PDB	9
49	Uridylate-specific endoribonuclease	Dimer	-7.04	QHD43415.1	Pocket2	SARS-CoV-2	PDB	28
50	Non-structural protein 6		-7.02	QHD43415.1	Pocket5	SARS-CoV-2	Robetta	7
51	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7	P53779	Pocket1	human	PDB	31
52	Envelope protein	Pentamer	-6.92	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	27
53	3C-like proteinase	MD	-6.89	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	13
54	Disintegrin and metalloproteinase domain-containing protein 17		-6.88	P78536	Pocket1	human	Swiss-model	33
55	3C-like proteinase	MD	-6.86	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	9
56	Heterogeneous nuclear ribonucleoprotein A1		-6.84	P09651	Pocket2	human	PDB	28
57	Spike protein	Closed	-6.84	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	26
58	ADP ribose phosphatase	Monomer	-6.82	QHD43415.1	Pocket1	SARS-CoV-2	PDB	48
59	RAC-alpha serine/threonine-protein kinase		-6.8	P31749	Pocket1	human	PDB	53
60	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.76	QHD43423.2	Pocket1	SARS-CoV-2	PDB	40
61	Non-structural protein 9	Dimer	-6.74	QHD43415.1	Pocket2	SARS-CoV-2	PDB	17
62	Nonstructural protein NS8	Monomer	-6.74	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	9
63	Tyrosine-protein kinase receptor UFO		-6.74	P30530	Pocket1	human	PDB	22
64	Complement Component 3		-6.74	P01024	Pocket1	human	PDB	25
65	Glycogen synthase kinase-3 beta		-6.73	P49841	Pocket1	human	PDB	36
66	Furin		-6.7	P09958	Pocket1	human	PDB	35
67	RAC-beta serine/threonine-protein kinase		-6.69	P31751	Pocket1	human	PDB	41
68	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.66	P78536	Pocket1	human		43
69	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.61	P0DTC9	Pocket3	SARS-CoV-2	PDB	14
70	3C-like proteinase	Monomer	-6.56	QHD43415.1	Pocket5	SARS-CoV-2	PDB	16
71	Spike protein-heptad repeat 1		-6.53	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	8
72	Papain-like protease	Monomer	-6.48	QHD43415.1	Pocket5	SARS-CoV-2	PDB	21
73	Cyclophilin A		-6.43	P62937	Pocket1	human	PDB	27
74	Plasminogen activator inhibitor 1	Monomer	-6.42	P05121	Pocket5	human	PDB	26
75	Non-structural protein 7 + Non-structural protein 8	Complex	-6.37	P0DTC1	Pocket1	SARS-CoV-2	PDB	30
76	Cathepsin L		-6.35	P07711	Pocket1	human	PDB	19
77	Non-structural protein 9	Monomer	-6.34	QHD43415.1	Pocket1	SARS-CoV-2	PDB	16
78	3C-like proteinase	MD	-6.22	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	16
79	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.17	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	54
80	Calnexin		-6.12	P27824	Pocket4	human	Swiss-model	44
81	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.08	QHD43423.2	Pocket1	SARS-CoV-2	PDB	24
82	cGMP-specific 3',5'-cyclic phosphodiesterase		-6.06	O76074	Pocket1	human	PDB	74
83	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.03	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	23
84	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.95	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	34
85	Non-structural protein 10		-5.95	P0DTC1	Pocket1	SARS-CoV-2	PDB	42
86	C type lectin domain family 4 member M		-5.77	Q9H2X3	Pocket1	human	PDB	18
87	Calnexin	+Ca	-5.52	P27823	Pocket4	human		63
88	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.48	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	51
89	RAC-gamma serine/threonine-protein kinase		-5.47	Q9Y243	Pocket1	human	PDB	49
90	Guanylate kinase		-5.45	Q16774	Pocket1	human	PDB	35
91	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.4	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	43
92	Envelope protein	Monomer	-5.38	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	22
93	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.26	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	39
94	Basigin		-5.09	P35613	Pocket1	human	PDB	47
95	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.94	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	43
96	ORF7a protein		-4.82	P0DTC7	Pocket1	SARS-CoV-2	PDB	49
97	ORF7a protein		-4.69	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	48

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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