D3Targets-2019-nCoV

D3Docking

Job Title:title_210325121912

Job File:Conformer3D_CID_54670067.sdf

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

Molecular Descriptors:Molecular Weight: 176.03
Lipid-Water partition: -1.41
Number of Hydrogen Bond Acceptors: 6
Number of Hydrogen Bond Donors: 4
Number of Rotatable Bonds: 2
Number of Heavy Atoms: 12
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 107.22
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Eukaryotic initiation factor 4A-I		-8.19	P60842	Pocket3	human	PDB	8
2	Dihydroorotate dehydrogenase		-7.6	Q02127	Pocket1	human	PDB	47
3	RNA-dependent RNA polymerase	+RNA & +Mg	-7.42	QHD43415.1	Pocket6	SARS-CoV-2	PDB	48
4	Transmembrane protease serine 2		-7.15	O15393	Pocket4	human	Robetta	6
5	Spike protein	Open	-7.15	QHD43416.1	Pocket1	SARS-CoV-2	PDB	24
6	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.09	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	45
7	Spike protein	Closed	-7.02	QHD43416.1	Pocket6	SARS-CoV-2	PDB	18
8	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-7.01	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	22
9	cGMP-specific 3',5'-cyclic phosphodiesterase		-6.98	O76074	Pocket1	human	PDB	57
10	ADP ribose phosphatase	Monomer	-6.93	QHD43415.1	Pocket1	SARS-CoV-2	PDB	44
11	ADP ribose phosphatase	Dimer	-6.93	QHD43415.1	Pocket2	SARS-CoV-2	PDB	44
12	Complement Component 3		-6.91	P01024	Pocket3	human	PDB	14
13	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-6.88	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	43
14	1-phosphatidylinositol 3-phosphate 5-kinase		-6.8	Q9Y2I7	Pocket2	human	PDB	61
15	Spike protein-heptad repeat 1		-6.77	QHD43416.1	Pocket8	SARS-CoV-2	Swiss-model	2
16	Complement Component 5	Monomer	-6.71	P01031	Pocket1	human	PDB	47
17	Uridylate-specific endoribonuclease	Dimer	-6.7	QHD43415.1	Pocket3	SARS-CoV-2	PDB	38
18	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.69	P45983	Pocket2	human	Swiss-model	6
19	Uridylate-specific endoribonuclease	Monomer	-6.62	QHD43415.1	Pocket1	SARS-CoV-2	PDB	37
20	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-6.61	QHD43415.1	Pocket8	SARS-CoV-2	Swiss-model	1
21	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.6	/	Pocket1	human	PDB	33
22	Spike protein	Open	-6.6	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	17
23	Furin		-6.59	P09958	Pocket1	human	PDB	36
24	RNA-dependent RNA polymerase	Only Nsp12 & MD	-6.57	P0DTD1	Pocket10	SARS-CoV-2	Molecular Dynamics	16
25	Complement Component 5	Dimer	-6.56	P01031	Pocket15	human	PDB	13
26	ORF1ab 5325-5925 Helicase	Dimer	-6.54	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	43
27	Calnexin		-6.51	P27824	Pocket4	human	Swiss-model	27
28	Spike protein S2 subunit		-6.5	/	Pocket1	SARS-CoV-2	PDB	24
29	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.49	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	28
30	Cyclophilin A		-6.48	P62937	Pocket1	human	PDB	26
31	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.48	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	39
32	Spike protein	Closed	-6.47	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	33
33	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.43	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	31
34	3C-like proteinase	MD	-6.41	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	26
35	Non-structural protein 2		-6.33	QHD43415.1	Pocket8	SARS-CoV-2	Robetta	7
36	RAC-alpha serine/threonine-protein kinase		-6.29	P31749	Pocket1	human	PDB	64
37	Elongation factor 1-alpha 1		-6.25	P68104	Pocket3	human	PDB	46
38	3C-like proteinase	Monomer	-6.25	QHD43415.1	Pocket2	SARS-CoV-2	PDB	38
39	Basigin		-6.23	P35613	Pocket2	human	PDB	7
40	Glycogen synthase kinase-3 beta		-6.22	P49841	Pocket2	human	PDB	19
41	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.21	QHD43423.2	Pocket1	SARS-CoV-2	PDB	56
42	Non-structural protein 9	Dimer	-6.21	QHD43415.1	Pocket1	SARS-CoV-2	PDB	22
43	2'-O-Methyltransferase		-6.2	P0DTD1	Pocket8	SARS-CoV-2	PDB	26
44	Nonstructural protein NS8	Dimer	-6.19	A0A6C0N6C6	Pocket5	SARS-CoV-2	PDB	29
45	RNA-dependent RNA polymerase		-6.18	QHD43415.1	Pocket1	SARS-CoV-2	PDB	30
46	Papain-like proteinase	Trimer	-6.17	QHD43415.1	Pocket1	SARS-CoV-2	PDB	46
47	RAC-beta serine/threonine-protein kinase		-6.17	P31751	Pocket1	human	PDB	54
48	Sigma-1 receptor		-6.16	Q99720	Pocket2	human	PDB	72
49	Non-structural protein 7 + Non-structural protein 8	Complex	-6.15	P0DTC1	Pocket3	SARS-CoV-2	PDB	33
50	AP2-associated protein kinase 1		-6.11	Q2M2I8	Pocket1	human	PDB	43
51	Angiotensin converting enzyme 2		-6.05	P59594	Pocket1	human	PDB	50
52	3C-like proteinase	MD	-6.02	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	23
53	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-6.02	P45984	Pocket1	human	Swiss-model	65
54	Heterogeneous nuclear ribonucleoprotein A1		-5.96	P09651	Pocket4	human	PDB	8
55	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-5.95	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	51
56	3C-like proteinase	MD	-5.95	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	41
57	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-5.95	P78536	Pocket1	human		57
58	Calnexin	+Ca	-5.89	P27823	Pocket4	human		49
59	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.86	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	12
60	Disintegrin and metalloproteinase domain-containing protein 17		-5.86	P78536	Pocket1	human	Swiss-model	59
61	Caveolin-2		-5.84	P51636	Pocket1	human	Robetta	58
62	3C-like proteinase	Dimer	-5.83	QHD43415.1	Pocket3	SARS-CoV-2	PDB	29
63	Tyrosine-protein kinase ABL2		-5.83	P42684	Pocket1	human	PDB	69
64	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.8	QHD43423.2	Pocket1	SARS-CoV-2	PDB	27
65	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-5.8	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	36
66	Non-structural protein 4		-5.8	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	65
67	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-5.79	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	58
68	RAC-gamma serine/threonine-protein kinase		-5.77	Q9Y243	Pocket1	human	PDB	36
69	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-5.76	P53779	Pocket1	human	PDB	65
70	Nucleocapsid phosphoprotein	C terminal & Dimer	-5.68	P0DTC9	Pocket4	SARS-CoV-2	PDB	35
71	Non-structural protein 9	Monomer	-5.65	QHD43415.1	Pocket1	SARS-CoV-2	PDB	38
72	Nucleocapsid phosphoprotein	N terminal	-5.62	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	62
73	Non-structural protein 10		-5.54	P0DTC1	Pocket1	SARS-CoV-2	PDB	51
74	Papain-like protease	Monomer	-5.47	QHD43415.1	Pocket5	SARS-CoV-2	PDB	50
75	3C-like proteinase	MD	-5.47	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	27
76	Nonstructural protein NS8	Monomer	-5.46	A0A6C0N6C6	Pocket3	SARS-CoV-2	PDB	40
77	Envelope protein	Pentamer	-5.42	P0DTC4	Pocket1	SARS-CoV-2	PDB	67
78	Nucleocapsid phosphoprotein	C terminal & Monomer	-5.41	P0DTC9	Pocket1	SARS-CoV-2	PDB	64
79	Non-structural protein 6		-5.36	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	67
80	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.34	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	41
81	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.34	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	56
82	Cathepsin L		-5.16	P07711	Pocket3	human	PDB	35
83	ORF7a protein		-5.12	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	29
84	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.12	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	40
85	Tyrosine-protein kinase receptor UFO		-5.03	P30530	Pocket2	human	PDB	69
86	Nucleocapsid phosphoprotein	C terminal	-4.96	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	69
87	C type lectin domain family 4 member M		-4.93	Q9H2X3	Pocket1	human	PDB	44
88	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-4.89	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	55
89	ORF7a protein		-4.8	P0DTC7	Pocket1	SARS-CoV-2	PDB	52
90	Envelope protein	Pentamer	-4.77	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	76
91	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.55	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	58
92	Envelope protein	Monomer	-4.25	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	59

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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