D3Targets-2019-nCoV

D3Docking

Job Title:1hit13

Job File:13.sdf

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

Molecular Descriptors:Molecular Weight: 268.14
Lipid-Water partition: 1.9
Number of Hydrogen Bond Acceptors: 4
Number of Hydrogen Bond Donors: 2
Number of Rotatable Bonds: 4
Number of Heavy Atoms: 18
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 70.67
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RNA-dependent RNA polymerase	+RNA & +Mg	-9.06	QHD43415.1	Pocket6	SARS-CoV-2	PDB	8
2	Sigma-1 receptor		-8.8	Q99720	Pocket2	human	PDB	19
3	Dihydroorotate dehydrogenase		-8.39	Q02127	Pocket1	human	PDB	32
4	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.38	O76074	Pocket1	human	PDB	33
5	1-phosphatidylinositol 3-phosphate 5-kinase		-8.2	Q9Y2I7	Pocket3	human	PDB	27
6	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.02	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	23
7	RAC-alpha serine/threonine-protein kinase		-7.9	P31749	Pocket1	human	PDB	34
8	Non-structural protein 2		-7.9	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	19
9	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.87	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	18
10	Eukaryotic initiation factor 4A-I		-7.86	P60842	Pocket3	human	PDB	12
11	ADP ribose phosphatase	Monomer	-7.81	QHD43415.1	Pocket1	SARS-CoV-2	PDB	23
12	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.76	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	15
13	ADP ribose phosphatase	Dimer	-7.74	QHD43415.1	Pocket3	SARS-CoV-2	PDB	20
14	Elongation factor 1-alpha 1		-7.7	P68104	Pocket3	human	PDB	12
15	Complement Component 5	Monomer	-7.65	P01031	Pocket1	human	PDB	25
16	Tyrosine-protein kinase ABL2		-7.62	P42684	Pocket1	human	PDB	28
17	Heterogeneous nuclear ribonucleoprotein A1		-7.54	P09651	Pocket1	human	PDB	22
18	Caveolin-2		-7.54	P51636	Pocket1	human	Robetta	25
19	Non-structural protein 4		-7.5	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	27
20	Non-structural protein 6		-7.42	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	16
21	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.34	QHD43423.2	Pocket2	SARS-CoV-2	PDB	17
22	Nonstructural protein NS8	Dimer	-7.3	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	24
23	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.3	P45984	Pocket1	human	Swiss-model	34
24	Spike protein	Open	-7.29	QHD43416.1	Pocket10	SARS-CoV-2	PDB	14
25	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.27	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	23
26	RAC-beta serine/threonine-protein kinase		-7.27	P31751	Pocket1	human	PDB	28
27	Non-structural protein 7 + Non-structural protein 8	Complex	-7.23	P0DTC1	Pocket1	SARS-CoV-2	PDB	10
28	ORF1ab 5325-5925 Helicase	Dimer	-7.22	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	32
29	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-7.22	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	31
30	Complement Component 5	Dimer	-7.22	P01031	Pocket14	human	PDB	13
31	Angiotensin converting enzyme 2		-7.18	P59594	Pocket1	human	PDB	23
32	Envelope protein	Pentamer	-7.16	P0DTC4	Pocket1	SARS-CoV-2	PDB	34
33	Papain-like proteinase	Trimer	-7.13	QHD43415.1	Pocket1	SARS-CoV-2	PDB	23
34	Spike protein	Closed	-7.13	QHD43416.1	Pocket2	SARS-CoV-2	PDB	31
35	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.12	P53779	Pocket1	human	PDB	29
36	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-7.11	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	41
37	Furin		-7.08	P09958	Pocket3	human	PDB	6
38	2'-O-Methyltransferase		-7.08	P0DTD1	Pocket1	SARS-CoV-2	PDB	19
39	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.07	P78536	Pocket1	human		29
40	Heat shock protein 90		-7.06	P07900	Pocket3	human	PDB	21
41	Nucleocapsid phosphoprotein	N terminal	-7.03	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	29
42	Glycogen synthase kinase-3 beta		-7.02	P49841	Pocket1	human	PDB	29
43	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.99	P45983	Pocket1	human	Swiss-model	38
44	Disintegrin and metalloproteinase domain-containing protein 17		-6.93	P78536	Pocket1	human	Swiss-model	30
45	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	26
46	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.92	P0DTC9	Pocket5	SARS-CoV-2	PDB	9
47	Complement Component 3		-6.89	P01024	Pocket8	human	PDB	23
48	3C-like proteinase	Dimer	-6.87	QHD43415.1	Pocket2	SARS-CoV-2	PDB	24
49	3C-like proteinase	Monomer	-6.87	QHD43415.1	Pocket2	SARS-CoV-2	PDB	14
50	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.86	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	25
51	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.85	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	25
52	Uridylate-specific endoribonuclease	Dimer	-6.83	QHD43415.1	Pocket3	SARS-CoV-2	PDB	33
53	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.78	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	29
54	Calnexin		-6.77	P27824	Pocket4	human	Swiss-model	17
55	Calnexin	+Ca	-6.77	P27823	Pocket4	human		16
56	RNA-dependent RNA polymerase		-6.76	QHD43415.1	Pocket21	SARS-CoV-2	PDB	3
57	Tyrosine-protein kinase receptor UFO		-6.74	P30530	Pocket2	human	PDB	14
58	Transmembrane protease serine 2		-6.73	O15393	Pocket1	human	Robetta	30
59	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.69	/	Pocket1	human	PDB	31
60	Spike protein	Open	-6.68	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	41
61	Uridylate-specific endoribonuclease	Monomer	-6.68	QHD43415.1	Pocket1	SARS-CoV-2	PDB	37
62	AP2-associated protein kinase 1		-6.68	Q2M2I8	Pocket5	human	PDB	16
63	Papain-like protease	Monomer	-6.65	QHD43415.1	Pocket5	SARS-CoV-2	PDB	19
64	Nucleocapsid phosphoprotein	C terminal & Monomer	-6.56	P0DTC9	Pocket2	SARS-CoV-2	PDB	11
65	3C-like proteinase	MD	-6.53	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	20
66	Envelope protein	Pentamer	-6.51	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	35
67	RAC-gamma serine/threonine-protein kinase		-6.5	Q9Y243	Pocket1	human	PDB	16
68	Spike protein	Closed	-6.47	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	20
69	3C-like proteinase	MD	-6.46	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	31
70	Cyclophilin A		-6.44	P62937	Pocket1	human	PDB	27
71	Spike protein S2 subunit		-6.43	/	Pocket1	SARS-CoV-2	PDB	26
72	3C-like proteinase	MD	-6.42	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	25
73	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.39	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
74	3C-like proteinase	MD	-6.34	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	18
75	Spike protein-heptad repeat 1		-6.3	QHD43416.1	Pocket9	SARS-CoV-2	Swiss-model	17
76	Nucleocapsid phosphoprotein	C terminal	-6.25	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	34
77	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.23	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	35
78	Non-structural protein 9	Dimer	-6.2	QHD43415.1	Pocket4	SARS-CoV-2	PDB	11
79	Non-structural protein 10		-6.19	P0DTC1	Pocket1	SARS-CoV-2	PDB	31
80	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.13	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	28
81	Cathepsin L		-6.06	P07711	Pocket2	human	PDB	28
82	Nonstructural protein NS8	Monomer	-6.04	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	40
83	Guanylate kinase		-5.96	Q16774	Pocket1	human	PDB	24
84	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.87	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	38
85	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.8	QHD43423.2	Pocket1	SARS-CoV-2	PDB	27
86	C type lectin domain family 4 member M		-5.78	Q9H2X3	Pocket1	human	PDB	17
87	Non-structural protein 9	Monomer	-5.66	QHD43415.1	Pocket1	SARS-CoV-2	PDB	38
88	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.58	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	19
89	ORF7a protein		-5.55	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	14
90	ORF7a protein		-5.51	P0DTC7	Pocket1	SARS-CoV-2	PDB	25
91	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.4	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	43
92	Envelope protein	Monomer	-5.37	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	23
93	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.27	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	36
94	Basigin		-5.27	P35613	Pocket1	human	PDB	37

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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