D3Targets-2019-nCoV

D3Docking

Job Title:title_220830151532

Job File:Structure2D_CID_176489.sdf

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

Molecular Descriptors:Molecular Weight: 248.14
Lipid-Water partition: 2.21
Number of Hydrogen Bond Acceptors: 3
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 0
Number of Heavy Atoms: 18
Number of Aliphatic Rings of a Molecular: 3
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 46.53
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	cGMP-specific 3',5'-cyclic phosphodiesterase		-10.04	O76074	Pocket1	human	PDB	14
2	RAC-alpha serine/threonine-protein kinase		-9.97	P31749	Pocket1	human	PDB	8
3	Sigma-1 receptor		-9.48	Q99720	Pocket2	human	PDB	10
4	1-phosphatidylinositol 3-phosphate 5-kinase		-9.43	Q9Y2I7	Pocket3	human	PDB	5
5	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.29	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
6	Spike protein	Open	-9.04	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
7	Tyrosine-protein kinase ABL2		-9.02	P42684	Pocket1	human	PDB	5
8	Envelope protein	Pentamer	-8.92	P0DTC4	Pocket1	SARS-CoV-2	PDB	7
9	Non-structural protein 2		-8.88	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	5
10	Dihydroorotate dehydrogenase		-8.81	Q02127	Pocket1	human	PDB	25
11	Nucleocapsid phosphoprotein	N terminal	-8.73	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	8
12	Non-structural protein 4		-8.67	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	9
13	Anoctamin-6	Monomer	-8.64	Q4KMQ2	Pocket5	human	Swiss-model	11
14	Caveolin-2		-8.64	P51636	Pocket1	human	Robetta	14
15	Spike protein	Closed	-8.64	QHD43416.1	Pocket2	SARS-CoV-2	PDB	10
16	Glycogen synthase kinase-3 beta		-8.59	P49841	Pocket1	human	PDB	6
17	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.47	P45983	Pocket1	human	Swiss-model	10
18	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.45	P45984	Pocket1	human	Swiss-model	13
19	Elongation factor 1-alpha 1		-8.4	P68104	Pocket1	human	PDB	9
20	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.39	P53779	Pocket1	human	PDB	9
21	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.37	QHD43423.2	Pocket2	SARS-CoV-2	PDB	6
22	Anoctamin-6	Dimer	-8.36	Q4KMQ2	Pocket2	human	Swiss-model	3
23	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.35	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	19
24	ORF1ab 5325-5925 Helicase	Dimer	-8.31	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	10
25	Complement Component 3		-8.3	P01024	Pocket8	human	PDB	3
26	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.29	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	10
27	Spike protein	Open	-8.27	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	9
28	Complement Component 5	Dimer	-8.25	P01031	Pocket1	human	PDB	8
29	Heterogeneous nuclear ribonucleoprotein A1		-8.2	P09651	Pocket1	human	PDB	11
30	Spike protein	Closed	-8.19	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	5
31	Papain-like proteinase	Trimer	-8.16	QHD43415.1	Pocket1	SARS-CoV-2	PDB	11
32	RAC-beta serine/threonine-protein kinase		-8.02	P31751	Pocket1	human	PDB	11
33	Complement Component 5	Monomer	-7.99	P01031	Pocket1	human	PDB	18
34	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.95	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
35	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.94	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	6
36	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-7.94	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	9
37	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-7.93	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	9
38	AP2-associated protein kinase 1		-7.93	Q2M2I8	Pocket1	human	PDB	6
39	Nucleocapsid phosphoprotein	C terminal & Monomer	-7.91	P0DTC9	Pocket1	SARS-CoV-2	PDB	16
40	Furin		-7.89	P09958	Pocket1	human	PDB	9
41	Uridylate-specific endoribonuclease	Dimer	-7.76	QHD43415.1	Pocket3	SARS-CoV-2	PDB	10
42	Non-structural protein 7 + Non-structural protein 8	Complex	-7.75	P0DTC1	Pocket3	SARS-CoV-2	PDB	1
43	Uridylate-specific endoribonuclease	Monomer	-7.73	QHD43415.1	Pocket1	SARS-CoV-2	PDB	12
44	ADP ribose phosphatase	Monomer	-7.68	QHD43415.1	Pocket1	SARS-CoV-2	PDB	27
45	ADP ribose phosphatase	Dimer	-7.67	QHD43415.1	Pocket2	SARS-CoV-2	PDB	26
46	Nonstructural protein NS8	Dimer	-7.65	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	15
47	Eukaryotic initiation factor 4A-I		-7.6	P60842	Pocket2	human	PDB	28
48	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.58	P0DTD1	Pocket9	SARS-CoV-2	Molecular Dynamics	5
49	3C-like proteinase	MD	-7.57	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	12
50	Heat shock protein 90		-7.56	P07900	Pocket3	human	PDB	11
51	RNA-dependent RNA polymerase	+RNA & +Mg	-7.54	QHD43415.1	Pocket2	SARS-CoV-2	PDB	7
52	Nonstructural protein NS8	Monomer	-7.52	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	7
53	Angiotensin converting enzyme 2		-7.48	P59594	Pocket1	human	PDB	15
54	Transmembrane protease serine 2		-7.46	O15393	Pocket3	human	Robetta	10
55	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.41	/	Pocket1	human	PDB	18
56	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-7.41	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	22
57	Tyrosine-protein kinase receptor UFO		-7.41	P30530	Pocket1	human	PDB	12
58	Non-structural protein 10		-7.4	P0DTC1	Pocket1	SARS-CoV-2	PDB	7
59	Nucleocapsid phosphoprotein	C terminal	-7.39	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	13
60	Calnexin		-7.39	P27824	Pocket4	human	Swiss-model	5
61	3C-like proteinase	Dimer	-7.36	QHD43415.1	Pocket2	SARS-CoV-2	PDB	19
62	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.31	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	13
63	Non-structural protein 6		-7.25	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	19
64	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.24	P0DTC9	Pocket1	SARS-CoV-2	PDB	12
65	3C-like proteinase	MD	-7.23	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
66	2'-O-Methyltransferase		-7.23	P0DTD1	Pocket1	SARS-CoV-2	PDB	16
67	Envelope protein	Pentamer	-7.18	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	23
68	Calnexin	+Ca	-7.14	P27823	Pocket4	human		7
69	3C-like proteinase	MD	-7.08	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
70	RAC-gamma serine/threonine-protein kinase		-7.05	Q9Y243	Pocket1	human	PDB	9
71	Plasminogen activator inhibitor 1	Monomer	-7.01	P05121	Pocket5	human	PDB	11
72	Spike protein S2 subunit		-7	/	Pocket1	SARS-CoV-2	PDB	15
73	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.96	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	17
74	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.96	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
75	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.96	P78536	Pocket2	human		6
76	Disintegrin and metalloproteinase domain-containing protein 17		-6.95	P78536	Pocket2	human	Swiss-model	6
77	Cyclophilin A		-6.95	P62937	Pocket1	human	PDB	12
78	RNA-dependent RNA polymerase		-6.92	QHD43415.1	Pocket12	SARS-CoV-2	PDB	7
79	3C-like proteinase	Monomer	-6.87	QHD43415.1	Pocket2	SARS-CoV-2	PDB	14
80	Spike protein-heptad repeat 1		-6.81	QHD43416.1	Pocket11	SARS-CoV-2	Swiss-model	7
81	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.79	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
82	Papain-like protease	Monomer	-6.76	QHD43415.1	Pocket5	SARS-CoV-2	PDB	17
83	3C-like proteinase	MD	-6.71	QHD43415.1	Pocket7	SARS-CoV-2	Swiss-model	6
84	Non-structural protein 9	Dimer	-6.63	QHD43415.1	Pocket2	SARS-CoV-2	PDB	17
85	Cathepsin L		-6.61	P07711	Pocket2	human	PDB	19
86	Guanylate kinase		-6.5	Q16774	Pocket1	human	PDB	11
87	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.41	QHD43423.2	Pocket1	SARS-CoV-2	PDB	13
88	C type lectin domain family 4 member M		-6.35	Q9H2X3	Pocket1	human	PDB	5
89	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.33	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	21
90	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.32	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	24
91	Basigin		-6.09	P35613	Pocket1	human	PDB	8
92	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.04	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	23
93	Non-structural protein 9	Monomer	-5.96	QHD43415.1	Pocket1	SARS-CoV-2	PDB	30
94	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.92	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	11
95	ORF7a protein		-5.77	P0DTC7	Pocket1	SARS-CoV-2	PDB	20
96	Envelope protein	Monomer	-5.3	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	25
97	ORF7a protein		-4.69	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	48

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