D3Targets-2019-nCoV

D3Docking

Job Title:title_200908202815

Job File:Conformer3D_CID_476861.sdf

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

Molecular Descriptors:Molecular Weight: 358.21
Lipid-Water partition: 4.78
Number of Hydrogen Bond Acceptors: 4
Number of Hydrogen Bond Donors: 0
Number of Rotatable Bonds: 9
Number of Heavy Atoms: 26
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 36.92
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Dihydroorotate dehydrogenase		-9.98	Q02127	Pocket1	human	PDB	10
2	cGMP-specific 3',5'-cyclic phosphodiesterase		-9.07	O76074	Pocket1	human	PDB	22
3	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.68	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	9
4	Non-structural protein 2		-8.58	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	17
5	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.52	P45983	Pocket1	human	Swiss-model	9
6	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.5	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	19
7	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.46	P45984	Pocket1	human	Swiss-model	13
8	RAC-alpha serine/threonine-protein kinase		-8.39	P31749	Pocket1	human	PDB	25
9	Tyrosine-protein kinase ABL2		-8.15	P42684	Pocket1	human	PDB	17
10	ADP ribose phosphatase	Dimer	-8	QHD43415.1	Pocket2	SARS-CoV-2	PDB	18
11	ADP ribose phosphatase	Monomer	-8	QHD43415.1	Pocket1	SARS-CoV-2	PDB	19
12	Spike protein	Open	-7.92	QHD43416.1	Pocket2	SARS-CoV-2	PDB	21
13	Non-structural protein 4		-7.92	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	19
14	Eukaryotic initiation factor 4A-I		-7.82	P60842	Pocket2	human	PDB	25
15	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.77	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	10
16	Glycogen synthase kinase-3 beta		-7.66	P49841	Pocket1	human	PDB	19
17	Caveolin-2		-7.64	P51636	Pocket1	human	Robetta	23
18	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.63	P53779	Pocket1	human	PDB	18
19	Spike protein	Closed	-7.63	QHD43416.1	Pocket2	SARS-CoV-2	PDB	25
20	Nucleocapsid phosphoprotein	N terminal	-7.59	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	22
21	Complement Component 5	Dimer	-7.58	P01031	Pocket8	human	PDB	22
22	Heterogeneous nuclear ribonucleoprotein A1		-7.54	P09651	Pocket1	human	PDB	22
23	Complement Component 5	Monomer	-7.53	P01031	Pocket1	human	PDB	27
24	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-7.53	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	16
25	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-7.53	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	16
26	ORF1ab 5325-5925 Helicase	Dimer	-7.48	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	23
27	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-7.35	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	28
28	Nucleocapsid phosphoprotein	C terminal & Monomer	-7.34	P0DTC9	Pocket1	SARS-CoV-2	PDB	23
29	AP2-associated protein kinase 1		-7.31	Q2M2I8	Pocket1	human	PDB	17
30	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.2	/	Pocket1	human	PDB	21
31	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.19	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	32
32	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.16	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	18
33	Spike protein	Open	-7.14	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	29
34	Uridylate-specific endoribonuclease	Dimer	-7.13	QHD43415.1	Pocket2	SARS-CoV-2	PDB	27
35	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.12	P0DTC9	Pocket1	SARS-CoV-2	PDB	13
36	Nonstructural protein NS8	Dimer	-7.11	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	27
37	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-7.1	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	23
38	2'-O-Methyltransferase		-7.09	P0DTD1	Pocket1	SARS-CoV-2	PDB	19
39	Nonstructural protein NS8	Monomer	-7.09	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	17
40	Envelope protein	Pentamer	-7.07	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	25
41	Transmembrane protease serine 2		-7.07	O15393	Pocket3	human	Robetta	17
42	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.04	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	32
43	Non-structural protein 9	Dimer	-7.04	QHD43415.1	Pocket2	SARS-CoV-2	PDB	10
44	3C-like proteinase	Dimer	-7.03	QHD43415.1	Pocket1	SARS-CoV-2	PDB	25
45	Papain-like proteinase	Trimer	-7.02	QHD43415.1	Pocket3	SARS-CoV-2	PDB	30
46	Uridylate-specific endoribonuclease	Monomer	-7.01	QHD43415.1	Pocket1	SARS-CoV-2	PDB	29
47	RNA-dependent RNA polymerase		-7.01	QHD43415.1	Pocket1	SARS-CoV-2	PDB	14
48	Complement Component 3		-6.99	P01024	Pocket8	human	PDB	17
49	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.99	QHD43423.2	Pocket2	SARS-CoV-2	PDB	32
50	3C-like proteinase	MD	-6.98	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	20
51	Spike protein S2 subunit		-6.82	/	Pocket1	SARS-CoV-2	PDB	18
52	Non-structural protein 6		-6.76	QHD43415.1	Pocket3	SARS-CoV-2	Robetta	13
53	Nucleocapsid phosphoprotein	C terminal	-6.75	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	28
54	RNA-dependent RNA polymerase	+RNA & +Mg	-6.72	QHD43415.1	Pocket1	SARS-CoV-2	PDB	49
55	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.68	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	22
56	Spike protein	Closed	-6.65	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	31
57	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.58	P78536	Pocket1	human		44
58	Cyclophilin A		-6.57	P62937	Pocket1	human	PDB	23
59	Disintegrin and metalloproteinase domain-containing protein 17		-6.55	P78536	Pocket1	human	Swiss-model	42
60	Non-structural protein 9	Monomer	-6.52	QHD43415.1	Pocket1	SARS-CoV-2	PDB	13
61	Cathepsin L		-6.52	P07711	Pocket2	human	PDB	21
62	3C-like proteinase	MD	-6.49	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	17
63	Angiotensin converting enzyme 2		-6.47	P59594	Pocket1	human	PDB	37
64	Furin		-6.45	P09958	Pocket1	human	PDB	39
65	3C-like proteinase	MD	-6.43	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	25
66	Non-structural protein 7 + Non-structural protein 8	Complex	-6.31	P0DTC1	Pocket1	SARS-CoV-2	PDB	31
67	RAC-beta serine/threonine-protein kinase		-6.3	P31751	Pocket1	human	PDB	49
68	Spike protein-heptad repeat 1		-6.28	QHD43416.1	Pocket6	SARS-CoV-2	Swiss-model	15
69	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.27	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	22
70	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.24	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	13
71	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.21	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	28
72	Non-structural protein 10		-6.2	P0DTC1	Pocket1	SARS-CoV-2	PDB	31
73	3C-like proteinase	MD	-6.17	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	34
74	Papain-like protease	Monomer	-6.15	QHD43415.1	Pocket5	SARS-CoV-2	PDB	33
75	Calnexin	+Ca	-6.13	P27823	Pocket4	human		38
76	3C-like proteinase	Monomer	-6.13	QHD43415.1	Pocket3	SARS-CoV-2	PDB	21
77	Calnexin		-6.04	P27824	Pocket4	human	Swiss-model	49
78	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.96	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	19
79	RAC-gamma serine/threonine-protein kinase		-5.94	Q9Y243	Pocket1	human	PDB	28
80	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.91	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	16
81	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.9	QHD43423.2	Pocket3	SARS-CoV-2	PDB	23
82	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.68	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	15
83	ORF7a protein		-5.65	P0DTC7	Pocket1	SARS-CoV-2	PDB	22
84	C type lectin domain family 4 member M		-5.24	Q9H2X3	Pocket2	human	PDB	23
85	ORF7a protein		-4.8	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	44
86	Envelope protein	Monomer	-4.63	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	36

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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