D3Targets-2019-nCoV

D3Docking

Job Title:DS60-11A

Job File:D360-11A.mol2

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

Molecular Descriptors:Molecular Weight: 831.32
Lipid-Water partition: 3.39
Number of Hydrogen Bond Acceptors: 10
Number of Hydrogen Bond Donors: 5
Number of Rotatable Bonds: 18
Number of Heavy Atoms: 59
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 203.91
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	1-phosphatidylinositol 3-phosphate 5-kinase		-11.23	Q9Y2I7	Pocket2	human	PDB	1
2	Anoctamin-6	Monomer	-11.17	Q4KMQ2	Pocket2	human	Swiss-model	1
3	RAC-alpha serine/threonine-protein kinase		-10.76	P31749	Pocket1	human	PDB	3
4	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-10.65	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
5	Spike protein	Closed	-10.58	QHD43416.1	Pocket1	SARS-CoV-2	PDB	1
6	Non-structural protein 4		-10.57	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
7	RNA-dependent RNA polymerase	+RNA & +Mg	-10.3	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
8	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-10.13	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
9	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-10.11	P45984	Pocket1	human	Swiss-model	1
10	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-10.1	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
11	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.98	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
12	Tyrosine-protein kinase ABL2		-9.9	P42684	Pocket1	human	PDB	2
13	Endoplasmic reticulum chaperone BiP	Monomer	-9.9	P11021	Pocket1	human	PDB	1
14	Envelope protein	Pentamer	-9.89	P0DTC4	Pocket1	SARS-CoV-2	PDB	3
15	Envelope protein	Pentamer	-9.89	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
16	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.78	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
17	3C-like proteinase	Dimer	-9.72	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
18	Non-structural protein 2		-9.65	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
19	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-9.65	/	Pocket1	human	PDB	2
20	Nucleocapsid phosphoprotein	C terminal & Monomer	-9.6	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
21	Endoplasmic reticulum chaperone BiP	Dimer	-9.53	P11021	Pocket1	human	PDB	1
22	Citrate lyase subunit beta-like protein, mitochondrial		-9.49	Q8N0X4	Pocket2	human	PDB	1
23	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-9.47	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
24	Transmembrane protease serine 2		-9.46	O15393	Pocket1	human	Robetta	1
25	Complement Component 5	Dimer	-9.43	P01031	Pocket1	human	PDB	2
26	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.35	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
27	Furin		-9.34	P09958	Pocket1	human	PDB	1
28	Nucleocapsid phosphoprotein	N terminal	-9.34	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	4
29	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-9.32	P78536	Pocket1	human		1
30	Caveolin-2		-9.3	P51636	Pocket1	human	Robetta	5
31	RNA-dependent RNA polymerase		-9.28	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
32	Spike protein	Open	-9.26	QHD43416.1	Pocket1	SARS-CoV-2	PDB	1
33	RNA-dependent RNA polymerase	Only Nsp12 & MD	-9.2	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	1
34	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.16	P45983	Pocket1	human	Swiss-model	2
35	Angiotensin converting enzyme 2		-9.13	P59594	Pocket1	human	PDB	3
36	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.11	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
37	Papain-like proteinase	Trimer	-9.08	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
38	Elongation factor 1-alpha 1		-9.07	P68104	Pocket1	human	PDB	3
39	Complement Component 5	Monomer	-9.05	P01031	Pocket1	human	PDB	4
40	ADP ribose phosphatase	Dimer	-9.02	QHD43415.1	Pocket3	SARS-CoV-2	PDB	7
41	Eukaryotic initiation factor 4A-I		-8.95	P60842	Pocket2	human	PDB	8
42	Nonstructural protein NS8	Dimer	-8.93	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	3
43	Heterogeneous nuclear ribonucleoprotein A1		-8.89	P09651	Pocket1	human	PDB	4
44	Tyrosine-protein kinase receptor UFO		-8.86	P30530	Pocket1	human	PDB	1
45	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.86	P53779	Pocket1	human	PDB	7
46	Anoctamin-6	Dimer	-8.84	Q4KMQ2	Pocket1	human	Swiss-model	7
47	Spike protein	Closed	-8.79	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	3
48	Disintegrin and metalloproteinase domain-containing protein 17		-8.75	P78536	Pocket2	human	Swiss-model	1
49	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.75	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
50	ADP ribose phosphatase	Monomer	-8.71	QHD43415.1	Pocket1	SARS-CoV-2	PDB	9
51	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.63	O76074	Pocket1	human	PDB	26
52	Complement Component 3		-8.6	P01024	Pocket1	human	PDB	3
53	Bromodomain-containing protein 2	Dimer	-8.6	P25440	Pocket1	human	PDB	1
54	Uridylate-specific endoribonuclease	Monomer	-8.58	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
55	AP2-associated protein kinase 1		-8.51	Q2M2I8	Pocket1	human	PDB	3
56	RAC-beta serine/threonine-protein kinase		-8.5	P31751	Pocket1	human	PDB	5
57	Glycogen synthase kinase-3 beta		-8.5	P49841	Pocket1	human	PDB	8
58	Sigma-1 receptor		-8.42	Q99720	Pocket1	human	PDB	1
59	Uridylate-specific endoribonuclease	Dimer	-8.42	QHD43415.1	Pocket2	SARS-CoV-2	PDB	8
60	Plasminogen activator inhibitor 1	Monomer	-8.39	P05121	Pocket3	human	PDB	1
61	Dihydroorotate dehydrogenase		-8.35	Q02127	Pocket2	human	PDB	11
62	ORF1ab 5325-5925 Helicase	Dimer	-8.35	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	10
63	Heat shock protein 90		-8.32	P07900	Pocket3	human	PDB	3
64	Nucleocapsid phosphoprotein	C terminal	-8.31	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	6
65	Spike protein S2 subunit		-8.25	/	Pocket1	SARS-CoV-2	PDB	4
66	3C-like proteinase	MD	-8.21	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
67	2'-O-Methyltransferase		-8.21	P0DTD1	Pocket1	SARS-CoV-2	PDB	3
68	Non-structural protein 10		-8.06	P0DTC1	Pocket1	SARS-CoV-2	PDB	3
69	Spike protein	Open	-8.05	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	3
70	3C-like proteinase	MD	-7.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
71	Bromodomain-containing protein 2	Monomer	-7.94	P25440	Pocket1	human	PDB	1
72	3C-like proteinase	MD	-7.89	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
73	Guanylate kinase		-7.85	Q16774	Pocket1	human	PDB	1
74	3C-like proteinase	Monomer	-7.85	QHD43415.1	Pocket5	SARS-CoV-2	PDB	3
75	3C-like proteinase	MD	-7.79	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
76	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.79	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
77	Cyclophilin A		-7.76	P62937	Pocket1	human	PDB	4
78	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.76	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
79	Non-structural protein 9	Dimer	-7.75	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
80	Cathepsin L		-7.69	P07711	Pocket1	human	PDB	2
81	Non-structural protein 7 + Non-structural protein 8	Complex	-7.63	P0DTC1	Pocket1	SARS-CoV-2	PDB	4
82	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.58	P0DTC9	Pocket3	SARS-CoV-2	PDB	3
83	Non-structural protein 6		-7.57	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	14
84	Envelope protein	Monomer	-7.53	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
85	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.51	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
86	Nonstructural protein NS8	Monomer	-7.4	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	9
87	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.34	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
88	C type lectin domain family 4 member M		-7.32	Q9H2X3	Pocket1	human	PDB	2
89	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.3	QHD43423.2	Pocket1	SARS-CoV-2	PDB	3
90	Spike protein-heptad repeat 1		-7.29	QHD43416.1	Pocket2	SARS-CoV-2	Swiss-model	3
91	Cathepsin L		-7.25	P07711	Pocket4	human	PDB	1
92	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.04	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	5
93	Papain-like protease	Monomer	-6.93	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
94	RAC-gamma serine/threonine-protein kinase		-6.91	Q9Y243	Pocket1	human	PDB	11
95	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.83	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	10
96	Calnexin	+Ca	-6.82	P27823	Pocket2	human		2
97	Calnexin		-6.64	P27824	Pocket1	human	Swiss-model	5
98	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.39	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	5
99	Basigin		-6.38	P35613	Pocket2	human	PDB	5
100	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.91	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	20
101	Non-structural protein 9	Monomer	-5.7	QHD43415.1	Pocket1	SARS-CoV-2	PDB	37
102	ORF7a protein		-5.43	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	16
103	ORF7a protein		-5.34	P0DTC7	Pocket1	SARS-CoV-2	PDB	32

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).

Menu

D3Docking

D3Similarity

D3AI-CoV

D3Pockets

D3AI-Spike

CoViProteins

CoViLigands

D3Docking