D3Targets-2019-nCoV

D3Docking

Job Title:title_230518155331

Job File:CA.sdf

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

Molecular Descriptors:Molecular Weight: 180.04
Lipid-Water partition: 1.2
Number of Hydrogen Bond Acceptors: 3
Number of Hydrogen Bond Donors: 3
Number of Rotatable Bonds: 2
Number of Heavy Atoms: 13
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 77.76
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	ADP ribose phosphatase	Monomer	-8.42	QHD43415.1	Pocket1	SARS-CoV-2	PDB	13
2	ADP ribose phosphatase	Dimer	-8.27	QHD43415.1	Pocket2	SARS-CoV-2	PDB	13
3	Dihydroorotate dehydrogenase		-8.09	Q02127	Pocket1	human	PDB	37
4	1-phosphatidylinositol 3-phosphate 5-kinase		-8.03	Q9Y2I7	Pocket2	human	PDB	35
5	RNA-dependent RNA polymerase	+RNA & +Mg	-7.94	QHD43415.1	Pocket1	SARS-CoV-2	PDB	20
6	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.9	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	12
7	cGMP-specific 3',5'-cyclic phosphodiesterase		-7.8	O76074	Pocket1	human	PDB	42
8	Complement Component 3		-7.73	P01024	Pocket15	human	PDB	2
9	Anoctamin-6	Monomer	-7.48	Q4KMQ2	Pocket5	human	Swiss-model	34
10	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.48	P78536	Pocket1	human		15
11	Disintegrin and metalloproteinase domain-containing protein 17		-7.42	P78536	Pocket1	human	Swiss-model	15
12	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.42	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	27
13	Anoctamin-6	Dimer	-7.41	Q4KMQ2	Pocket7	human	Swiss-model	18
14	Endoplasmic reticulum chaperone BiP	Monomer	-7.39	P11021	Pocket1	human	PDB	1
15	Endoplasmic reticulum chaperone BiP	Dimer	-7.39	P11021	Pocket2	human	PDB	1
16	Spike protein	Open	-7.37	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	8
17	RAC-alpha serine/threonine-protein kinase		-7.37	P31749	Pocket1	human	PDB	43
18	Uridylate-specific endoribonuclease	Monomer	-7.35	QHD43415.1	Pocket1	SARS-CoV-2	PDB	20
19	Uridylate-specific endoribonuclease	Dimer	-7.33	QHD43415.1	Pocket2	SARS-CoV-2	PDB	20
20	Tyrosine-protein kinase ABL2		-7.32	P42684	Pocket1	human	PDB	33
21	Spike protein	Open	-7.26	QHD43416.1	Pocket2	SARS-CoV-2	PDB	29
22	Bromodomain-containing protein 2	Dimer	-7.26	P25440	Pocket1	human	PDB	1
23	Heterogeneous nuclear ribonucleoprotein A1		-7.22	P09651	Pocket2	human	PDB	20
24	Spike protein	Closed	-7.19	QHD43416.1	Pocket2	SARS-CoV-2	PDB	31
25	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-7.17	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	38
26	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.1	P45984	Pocket1	human	Swiss-model	37
27	Sigma-1 receptor		-7.06	Q99720	Pocket2	human	PDB	55
28	Caveolin-2		-7.05	P51636	Pocket1	human	Robetta	41
29	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.01	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	44
30	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.97	/	Pocket1	human	PDB	26
31	ORF1ab 5325-5925 Helicase	Dimer	-6.96	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	30
32	Non-structural protein 2		-6.95	QHD43415.1	Pocket3	SARS-CoV-2	Robetta	42
33	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.91	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	36
34	Glycogen synthase kinase-3 beta		-6.91	P49841	Pocket1	human	PDB	30
35	Non-structural protein 4		-6.86	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	42
36	Eukaryotic initiation factor 4A-I		-6.85	P60842	Pocket2	human	PDB	41
37	RAC-beta serine/threonine-protein kinase		-6.85	P31751	Pocket1	human	PDB	40
38	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.83	P45983	Pocket3	human	Swiss-model	34
39	Complement Component 5	Dimer	-6.82	P01031	Pocket8	human	PDB	33
40	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.82	P0DTC9	Pocket1	SARS-CoV-2	PDB	20
41	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.8	P53779	Pocket1	human	PDB	36
42	Complement Component 5	Monomer	-6.78	P01031	Pocket1	human	PDB	45
43	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.77	QHD43423.2	Pocket1	SARS-CoV-2	PDB	38
44	3C-like proteinase	Monomer	-6.75	QHD43415.1	Pocket2	SARS-CoV-2	PDB	16
45	Elongation factor 1-alpha 1		-6.74	P68104	Pocket3	human	PDB	34
46	2'-O-Methyltransferase		-6.63	P0DTD1	Pocket1	SARS-CoV-2	PDB	29
47	Cathepsin L		-6.61	P07711	Pocket4	human	PDB	1
48	Papain-like proteinase	Trimer	-6.61	QHD43415.1	Pocket3	SARS-CoV-2	PDB	39
49	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.61	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	21
50	Spike protein	Closed	-6.6	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	31
51	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.6	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	31
52	Nonstructural protein NS8	Dimer	-6.59	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	41
53	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.58	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	47
54	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.57	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	30
55	Angiotensin converting enzyme 2		-6.54	P59594	Pocket1	human	PDB	35
56	Citrate lyase subunit beta-like protein, mitochondrial		-6.53	Q8N0X4	Pocket3	human	PDB	1
57	Non-structural protein 9	Dimer	-6.5	QHD43415.1	Pocket3	SARS-CoV-2	PDB	12
58	Furin		-6.47	P09958	Pocket1	human	PDB	39
59	Non-structural protein 9	Monomer	-6.46	QHD43415.1	Pocket1	SARS-CoV-2	PDB	14
60	Transmembrane protease serine 2		-6.44	O15393	Pocket4	human	Robetta	20
61	Bromodomain-containing protein 2	Monomer	-6.42	P25440	Pocket1	human	PDB	1
62	3C-like proteinase	MD	-6.42	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	24
63	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.4	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	41
64	Heat shock protein 90		-6.39	P07900	Pocket3	human	PDB	36
65	Nonstructural protein NS8	Monomer	-6.36	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	31
66	Calnexin		-6.36	P27824	Pocket4	human	Swiss-model	34
67	RNA-dependent RNA polymerase		-6.24	QHD43415.1	Pocket2	SARS-CoV-2	PDB	28
68	Cathepsin L		-6.24	P07711	Pocket2	human	PDB	25
69	Envelope protein	Pentamer	-6.21	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	45
70	Calnexin	+Ca	-6.19	P27823	Pocket4	human		35
71	Cyclophilin A		-6.19	P62937	Pocket1	human	PDB	37
72	Tyrosine-protein kinase receptor UFO		-6.18	P30530	Pocket2	human	PDB	31
73	Plasminogen activator inhibitor 1	Monomer	-6.17	P05121	Pocket3	human	PDB	29
74	Papain-like protease	Monomer	-6.16	QHD43415.1	Pocket5	SARS-CoV-2	PDB	33
75	AP2-associated protein kinase 1		-6.14	Q2M2I8	Pocket6	human	PDB	22
76	Basigin		-6.14	P35613	Pocket1	human	PDB	8
77	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.12	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	43
78	Nucleocapsid phosphoprotein	N terminal	-6.1	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	51
79	Nucleocapsid phosphoprotein	C terminal & Monomer	-6.08	P0DTC9	Pocket1	SARS-CoV-2	PDB	46
80	3C-like proteinase	Dimer	-6.07	QHD43415.1	Pocket1	SARS-CoV-2	PDB	45
81	Non-structural protein 7 + Non-structural protein 8	Complex	-6.05	P0DTC1	Pocket3	SARS-CoV-2	PDB	40
82	RAC-gamma serine/threonine-protein kinase		-6.05	Q9Y243	Pocket1	human	PDB	25
83	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-5.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	43
84	3C-like proteinase	MD	-5.96	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	26
85	Spike protein S2 subunit		-5.95	/	Pocket2	SARS-CoV-2	PDB	39
86	3C-like proteinase	MD	-5.94	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	21
87	Envelope protein	Pentamer	-5.91	P0DTC4	Pocket1	SARS-CoV-2	PDB	59
88	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.89	QHD43423.2	Pocket1	SARS-CoV-2	PDB	26
89	Nucleocapsid phosphoprotein	C terminal	-5.88	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	43
90	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.87	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	27
91	Non-structural protein 10		-5.87	P0DTC1	Pocket1	SARS-CoV-2	PDB	44
92	Non-structural protein 6		-5.81	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	51
93	ORF7a protein		-5.73	P0DTC7	Pocket1	SARS-CoV-2	PDB	21
94	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.72	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	18
95	3C-like proteinase	MD	-5.7	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	34
96	Spike protein-heptad repeat 1		-5.64	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	41
97	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.6	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	36
98	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.59	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	22
99	C type lectin domain family 4 member M		-5.39	Q9H2X3	Pocket2	human	PDB	21
100	Guanylate kinase		-5.16	Q16774	Pocket1	human	PDB	46
101	Envelope protein	Monomer	-5.05	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	29
102	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.96	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	43
103	ORF7a protein		-4.92	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	38

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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