D3Targets-2019-nCoV

D3Docking

Job Title:title_230804210234

Job File:untitled.sdf

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

Molecular Descriptors:Molecular Weight: 492.16
Lipid-Water partition: 6.26
Number of Hydrogen Bond Acceptors: 8
Number of Hydrogen Bond Donors: 4
Number of Rotatable Bonds: 6
Number of Heavy Atoms: 33
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 115.06
Druglikeness: Good

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	cGMP-specific 3',5'-cyclic phosphodiesterase		-10.68	O76074	Pocket1	human	PDB	8
2	RAC-alpha serine/threonine-protein kinase		-10.23	P31749	Pocket1	human	PDB	5
3	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-10.22	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
4	1-phosphatidylinositol 3-phosphate 5-kinase		-9.51	Q9Y2I7	Pocket2	human	PDB	11
5	Spike protein	Open	-8.91	QHD43416.1	Pocket1	SARS-CoV-2	PDB	2
6	RNA-dependent RNA polymerase	+RNA & +Mg	-8.9	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
7	Caveolin-2		-8.73	P51636	Pocket1	human	Robetta	13
8	Non-structural protein 4		-8.65	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	9
9	Non-structural protein 2		-8.55	QHD43415.1	Pocket3	SARS-CoV-2	Robetta	7
10	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.54	/	Pocket1	human	PDB	4
11	Heterogeneous nuclear ribonucleoprotein A1		-8.51	P09651	Pocket2	human	PDB	2
12	Nucleocapsid phosphoprotein	N terminal	-8.47	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	12
13	Envelope protein	Pentamer	-8.43	P0DTC4	Pocket1	SARS-CoV-2	PDB	8
14	2'-O-Methyltransferase		-8.41	P0DTD1	Pocket1	SARS-CoV-2	PDB	3
15	Complement Component 5	Monomer	-8.4	P01031	Pocket1	human	PDB	10
16	Eukaryotic initiation factor 4A-I		-8.36	P60842	Pocket2	human	PDB	14
17	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.36	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	6
18	Papain-like proteinase	Trimer	-8.35	QHD43415.1	Pocket1	SARS-CoV-2	PDB	7
19	Angiotensin converting enzyme 2		-8.33	P59594	Pocket1	human	PDB	6
20	Endoplasmic reticulum chaperone BiP	Dimer	-8.32	P11021	Pocket1	human	PDB	1
21	3C-like proteinase	Dimer	-8.32	QHD43415.1	Pocket4	SARS-CoV-2	PDB	2
22	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.25	P53779	Pocket1	human	PDB	10
23	Anoctamin-6	Dimer	-8.2	Q4KMQ2	Pocket5	human	Swiss-model	8
24	Anoctamin-6	Monomer	-8.19	Q4KMQ2	Pocket5	human	Swiss-model	20
25	Bromodomain-containing protein 2	Dimer	-8.16	P25440	Pocket1	human	PDB	1
26	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.14	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
27	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.08	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	7
28	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.08	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	7
29	Endoplasmic reticulum chaperone BiP	Monomer	-8.08	P11021	Pocket1	human	PDB	1
30	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.06	P45983	Pocket1	human	Swiss-model	19
31	Furin		-8.01	P09958	Pocket1	human	PDB	9
32	Citrate lyase subunit beta-like protein, mitochondrial		-7.97	Q8N0X4	Pocket3	human	PDB	1
33	Heat shock protein 90		-7.97	P07900	Pocket3	human	PDB	4
34	Transmembrane protease serine 2		-7.97	O15393	Pocket1	human	Robetta	9
35	Nucleocapsid phosphoprotein	C terminal & Monomer	-7.96	P0DTC9	Pocket1	SARS-CoV-2	PDB	15
36	Dihydroorotate dehydrogenase		-7.94	Q02127	Pocket2	human	PDB	17
37	3C-like proteinase	MD	-7.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
38	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.91	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	25
39	RAC-beta serine/threonine-protein kinase		-7.91	P31751	Pocket1	human	PDB	13
40	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.87	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	6
41	Tyrosine-protein kinase receptor UFO		-7.86	P30530	Pocket1	human	PDB	6
42	Elongation factor 1-alpha 1		-7.85	P68104	Pocket3	human	PDB	11
43	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.85	QHD43423.2	Pocket1	SARS-CoV-2	PDB	16
44	Complement Component 5	Dimer	-7.85	P01031	Pocket1	human	PDB	17
45	Spike protein S2 subunit		-7.82	/	Pocket1	SARS-CoV-2	PDB	6
46	Complement Component 3		-7.8	P01024	Pocket1	human	PDB	6
47	Glycogen synthase kinase-3 beta		-7.79	P49841	Pocket1	human	PDB	15
48	Spike protein	Closed	-7.78	QHD43416.1	Pocket1	SARS-CoV-2	PDB	15
49	ADP ribose phosphatase	Monomer	-7.77	QHD43415.1	Pocket1	SARS-CoV-2	PDB	23
50	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.76	P45984	Pocket1	human	Swiss-model	24
51	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.69	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
52	AP2-associated protein kinase 1		-7.67	Q2M2I8	Pocket1	human	PDB	9
53	Bromodomain-containing protein 2	Monomer	-7.65	P25440	Pocket1	human	PDB	1
54	Nucleocapsid phosphoprotein	C terminal	-7.65	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	9
55	3C-like proteinase	MD	-7.65	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
56	Spike protein	Closed	-7.63	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	5
57	Uridylate-specific endoribonuclease	Dimer	-7.61	QHD43415.1	Pocket2	SARS-CoV-2	PDB	15
58	Uridylate-specific endoribonuclease	Monomer	-7.6	QHD43415.1	Pocket1	SARS-CoV-2	PDB	14
59	RNA-dependent RNA polymerase		-7.57	QHD43415.1	Pocket4	SARS-CoV-2	PDB	9
60	ADP ribose phosphatase	Dimer	-7.55	QHD43415.1	Pocket2	SARS-CoV-2	PDB	29
61	ORF1ab 5325-5925 Helicase	Dimer	-7.54	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	14
62	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-7.5	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	26
63	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.49	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	25
64	3C-like proteinase	MD	-7.48	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	12
65	Non-structural protein 6		-7.47	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	16
66	Nonstructural protein NS8	Dimer	-7.46	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	21
67	Tyrosine-protein kinase ABL2		-7.39	P42684	Pocket1	human	PDB	32
68	Cathepsin L		-7.37	P07711	Pocket2	human	PDB	6
69	3C-like proteinase	Monomer	-7.31	QHD43415.1	Pocket1	SARS-CoV-2	PDB	5
70	Envelope protein	Pentamer	-7.21	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	22
71	Spike protein	Open	-7.21	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	29
72	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.1	P0DTC9	Pocket3	SARS-CoV-2	PDB	6
73	Non-structural protein 10		-7.07	P0DTC1	Pocket1	SARS-CoV-2	PDB	11
74	C type lectin domain family 4 member M		-7	Q9H2X3	Pocket1	human	PDB	3
75	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.84	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	38
76	Papain-like protease	Monomer	-6.82	QHD43415.1	Pocket5	SARS-CoV-2	PDB	15
77	Non-structural protein 9	Monomer	-6.81	QHD43415.1	Pocket1	SARS-CoV-2	PDB	7
78	3C-like proteinase	MD	-6.81	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	7
79	Non-structural protein 9	Dimer	-6.81	QHD43415.1	Pocket3	SARS-CoV-2	PDB	6
80	Non-structural protein 7 + Non-structural protein 8	Complex	-6.77	P0DTC1	Pocket1	SARS-CoV-2	PDB	18
81	Nonstructural protein NS8	Monomer	-6.74	A0A6C0N6C6	Pocket4	SARS-CoV-2	PDB	1
82	Sigma-1 receptor		-6.7	Q99720	Pocket1	human	PDB	14
83	Plasminogen activator inhibitor 1	Monomer	-6.66	P05121	Pocket3	human	PDB	18
84	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.65	P78536	Pocket1	human		43
85	Calnexin	+Ca	-6.59	P27823	Pocket2	human		4
86	Calnexin		-6.55	P27824	Pocket2	human	Swiss-model	4
87	Cyclophilin A		-6.55	P62937	Pocket1	human	PDB	25
88	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.53	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	17
89	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.5	QHD43423.2	Pocket1	SARS-CoV-2	PDB	9
90	Disintegrin and metalloproteinase domain-containing protein 17		-6.5	P78536	Pocket1	human	Swiss-model	42
91	RAC-gamma serine/threonine-protein kinase		-6.49	Q9Y243	Pocket1	human	PDB	16
92	Cathepsin L		-6.47	P07711	Pocket8	human	PDB	1
93	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.33	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	25
94	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.32	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
95	Spike protein-heptad repeat 1		-6.31	QHD43416.1	Pocket6	SARS-CoV-2	Swiss-model	14
96	Guanylate kinase		-6.28	Q16774	Pocket1	human	PDB	17
97	Envelope protein	Monomer	-6.22	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	5
98	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.12	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	19
99	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.11	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	8
100	Basigin		-5.94	P35613	Pocket2	human	PDB	17
101	ORF7a protein		-5.91	P0DTC7	Pocket1	SARS-CoV-2	PDB	15
102	ORF7a protein		-5.76	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	10
103	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.64	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	26

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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