D3Targets-2019-nCoV

D3Docking

Job Title:title_221225010751

Job File:IDX.sdf

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

Molecular Descriptors:Molecular Weight: 626.19
Lipid-Water partition: 0.92
Number of Hydrogen Bond Acceptors: 14
Number of Hydrogen Bond Donors: 6
Number of Rotatable Bonds: 13
Number of Heavy Atoms: 42
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 224.14
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	cGMP-specific 3',5'-cyclic phosphodiesterase		-11.91	O76074	Pocket1	human	PDB	1
2	1-phosphatidylinositol 3-phosphate 5-kinase		-11.16	Q9Y2I7	Pocket2	human	PDB	1
3	RAC-alpha serine/threonine-protein kinase		-10.74	P31749	Pocket1	human	PDB	3
4	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-10.04	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
5	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.98	QHD43423.2	Pocket2	SARS-CoV-2	PDB	1
6	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
7	Complement Component 5	Monomer	-9.75	P01031	Pocket1	human	PDB	2
8	ADP ribose phosphatase	Monomer	-9.74	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
9	RNA-dependent RNA polymerase	+RNA & +Mg	-9.7	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
10	ADP ribose phosphatase	Dimer	-9.63	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
11	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.61	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
12	3C-like proteinase	Dimer	-9.47	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
13	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-9.39	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
14	Complement Component 5	Dimer	-9.38	P01031	Pocket1	human	PDB	4
15	Elongation factor 1-alpha 1		-9.3	P68104	Pocket1	human	PDB	2
16	Complement Component 3		-9.06	P01024	Pocket2	human	PDB	1
17	Caveolin-2		-9.05	P51636	Pocket1	human	Robetta	8
18	RNA-dependent RNA polymerase		-9.04	QHD43415.1	Pocket4	SARS-CoV-2	PDB	2
19	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.04	P53779	Pocket1	human	PDB	6
20	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.03	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
21	3C-like proteinase	MD	-8.97	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
22	Anoctamin-6	Monomer	-8.97	Q4KMQ2	Pocket5	human	Swiss-model	6
23	Spike protein	Open	-8.89	QHD43416.1	Pocket1	SARS-CoV-2	PDB	2
24	Spike protein	Closed	-8.87	QHD43416.1	Pocket2	SARS-CoV-2	PDB	6
25	Non-structural protein 4		-8.86	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	7
26	Spike protein	Closed	-8.83	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	3
27	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.81	P0DTD1	Pocket4	SARS-CoV-2	Molecular Dynamics	2
28	Nucleocapsid phosphoprotein	N terminal	-8.77	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	8
29	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.74	P78536	Pocket1	human		2
30	Heterogeneous nuclear ribonucleoprotein A1		-8.73	P09651	Pocket1	human	PDB	6
31	Anoctamin-6	Dimer	-8.71	Q4KMQ2	Pocket5	human	Swiss-model	3
32	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.64	/	Pocket1	human	PDB	2
33	Papain-like proteinase	Trimer	-8.58	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
34	Glycogen synthase kinase-3 beta		-8.57	P49841	Pocket1	human	PDB	6
35	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.56	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
36	Non-structural protein 2		-8.56	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	9
37	Angiotensin converting enzyme 2		-8.53	P59594	Pocket1	human	PDB	3
38	Envelope protein	Pentamer	-8.52	P0DTC4	Pocket1	SARS-CoV-2	PDB	8
39	Uridylate-specific endoribonuclease	Dimer	-8.52	QHD43415.1	Pocket2	SARS-CoV-2	PDB	8
40	Eukaryotic initiation factor 4A-I		-8.49	P60842	Pocket2	human	PDB	12
41	Dihydroorotate dehydrogenase		-8.48	Q02127	Pocket1	human	PDB	31
42	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.47	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
43	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.44	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
44	Tyrosine-protein kinase ABL2		-8.42	P42684	Pocket1	human	PDB	12
45	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.36	P45983	Pocket1	human	Swiss-model	12
46	Disintegrin and metalloproteinase domain-containing protein 17		-8.32	P78536	Pocket1	human	Swiss-model	3
47	Tyrosine-protein kinase receptor UFO		-8.3	P30530	Pocket1	human	PDB	1
48	ORF1ab 5325-5925 Helicase	Dimer	-8.27	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	10
49	RAC-beta serine/threonine-protein kinase		-8.24	P31751	Pocket1	human	PDB	8
50	Envelope protein	Pentamer	-8.23	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	7
51	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.22	P45984	Pocket1	human	Swiss-model	17
52	Transmembrane protease serine 2		-8.12	O15393	Pocket1	human	Robetta	8
53	Nonstructural protein NS8	Dimer	-8.11	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	2
54	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.11	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
55	Nonstructural protein NS8	Monomer	-8.08	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
56	Sigma-1 receptor		-8.08	Q99720	Pocket2	human	PDB	35
57	Spike protein S2 subunit		-8.04	/	Pocket1	SARS-CoV-2	PDB	4
58	Uridylate-specific endoribonuclease	Monomer	-7.98	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
59	Non-structural protein 7 + Non-structural protein 8	Complex	-7.98	P0DTC1	Pocket1	SARS-CoV-2	PDB	3
60	3C-like proteinase	Monomer	-7.96	QHD43415.1	Pocket5	SARS-CoV-2	PDB	2
61	Nucleocapsid phosphoprotein	C terminal & Monomer	-7.92	P0DTC9	Pocket1	SARS-CoV-2	PDB	16
62	Furin		-7.91	P09958	Pocket1	human	PDB	9
63	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.89	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
64	Spike protein	Open	-7.86	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	4
65	3C-like proteinase	MD	-7.85	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
66	AP2-associated protein kinase 1		-7.77	Q2M2I8	Pocket8	human	PDB	2
67	Non-structural protein 6		-7.75	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	9
68	2'-O-Methyltransferase		-7.73	P0DTD1	Pocket1	SARS-CoV-2	PDB	8
69	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.7	P0DTC9	Pocket3	SARS-CoV-2	PDB	2
70	3C-like proteinase	MD	-7.69	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
71	Heat shock protein 90		-7.59	P07900	Pocket3	human	PDB	11
72	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.56	QHD43423.2	Pocket1	SARS-CoV-2	PDB	2
73	Plasminogen activator inhibitor 1	Monomer	-7.56	P05121	Pocket8	human	PDB	2
74	C type lectin domain family 4 member M		-7.51	Q9H2X3	Pocket1	human	PDB	2
75	Guanylate kinase		-7.46	Q16774	Pocket2	human	PDB	1
76	3C-like proteinase	MD	-7.44	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	2
77	Spike protein-heptad repeat 1		-7.34	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	4
78	Cyclophilin A		-7.32	P62937	Pocket1	human	PDB	7
79	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.29	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
80	RAC-gamma serine/threonine-protein kinase		-7.26	Q9Y243	Pocket1	human	PDB	5
81	Cathepsin L		-7.24	P07711	Pocket2	human	PDB	6
82	Calnexin		-7.12	P27824	Pocket4	human	Swiss-model	9
83	Non-structural protein 10		-7.1	P0DTC1	Pocket1	SARS-CoV-2	PDB	11
84	Non-structural protein 9	Dimer	-6.97	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
85	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.96	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
86	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.82	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	10
87	Papain-like protease	Monomer	-6.69	QHD43415.1	Pocket1	SARS-CoV-2	PDB	10
88	Calnexin	+Ca	-6.61	P27823	Pocket5	human		4
89	Basigin		-6.55	P35613	Pocket1	human	PDB	3
90	Nucleocapsid phosphoprotein	C terminal	-6.41	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	31
91	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.38	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
92	Non-structural protein 9	Monomer	-6.2	QHD43415.1	Pocket1	SARS-CoV-2	PDB	20
93	Envelope protein	Monomer	-6.13	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	5
94	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.88	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	11
95	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.44	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	30
96	ORF7a protein		-5.35	P0DTC7	Pocket1	SARS-CoV-2	PDB	32
97	ORF7a protein		-5.12	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	29

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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