D3Targets-2019-nCoV

D3Docking

Job Title:title_220707140905

Job File:Conformer3D_CID_73581.sdf

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

Molecular Descriptors:Molecular Weight: 326.1
Lipid-Water partition: -0.74
Number of Hydrogen Bond Acceptors: 8
Number of Hydrogen Bond Donors: 2
Number of Rotatable Bonds: 0
Number of Heavy Atoms: 23
Number of Aliphatic Rings of a Molecular: 4
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 119.36
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RNA-dependent RNA polymerase	+RNA & +Mg	-9.55	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
2	Envelope protein	Pentamer	-9.55	P0DTC4	Pocket1	SARS-CoV-2	PDB	5
3	1-phosphatidylinositol 3-phosphate 5-kinase		-9.37	Q9Y2I7	Pocket2	human	PDB	13
4	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.21	QHD43423.2	Pocket2	SARS-CoV-2	PDB	2
5	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.14	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	7
6	Papain-like proteinase	Trimer	-9.07	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
7	Spike protein	Closed	-8.96	QHD43416.1	Pocket6	SARS-CoV-2	PDB	2
8	Complement Component 5	Dimer	-8.83	P01031	Pocket1	human	PDB	5
9	Complement Component 5	Monomer	-8.77	P01031	Pocket1	human	PDB	8
10	Caveolin-2		-8.77	P51636	Pocket1	human	Robetta	13
11	RAC-alpha serine/threonine-protein kinase		-8.68	P31749	Pocket1	human	PDB	18
12	Anoctamin-6	Dimer	-8.67	Q4KMQ2	Pocket1	human	Swiss-model	8
13	Anoctamin-6	Monomer	-8.64	Q4KMQ2	Pocket5	human	Swiss-model	11
14	Spike protein	Open	-8.61	QHD43416.1	Pocket1	SARS-CoV-2	PDB	4
15	Transmembrane protease serine 2		-8.58	O15393	Pocket7	human	Robetta	2
16	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.57	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	1
17	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.41	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	6
18	3C-like proteinase	Dimer	-8.41	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
19	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.41	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	6
20	Angiotensin converting enzyme 2		-8.39	P59594	Pocket1	human	PDB	5
21	Nucleocapsid phosphoprotein	N terminal	-8.36	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	13
22	2'-O-Methyltransferase		-8.31	P0DTD1	Pocket4	SARS-CoV-2	PDB	2
23	Complement Component 3		-8.29	P01024	Pocket1	human	PDB	4
24	RNA-dependent RNA polymerase		-8.22	QHD43415.1	Pocket4	SARS-CoV-2	PDB	3
25	Elongation factor 1-alpha 1		-8.19	P68104	Pocket3	human	PDB	8
26	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.16	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
27	Non-structural protein 4		-8.1	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	13
28	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.04	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
29	ORF1ab 5325-5925 Helicase	Dimer	-8.03	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
30	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.02	P45983	Pocket1	human	Swiss-model	20
31	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.01	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	25
32	Furin		-7.98	P09958	Pocket4	human	PDB	1
33	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.97	/	Pocket1	human	PDB	7
34	Spike protein	Closed	-7.96	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	5
35	AP2-associated protein kinase 1		-7.94	Q2M2I8	Pocket4	human	PDB	1
36	Spike protein S2 subunit		-7.94	/	Pocket1	SARS-CoV-2	PDB	5
37	Nonstructural protein NS8	Dimer	-7.93	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	11
38	RAC-beta serine/threonine-protein kinase		-7.88	P31751	Pocket3	human	PDB	2
39	3C-like proteinase	MD	-7.87	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
40	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.75	P78536	Pocket1	human		11
41	Non-structural protein 2		-7.74	QHD43415.1	Pocket3	SARS-CoV-2	Robetta	24
42	Spike protein	Open	-7.74	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	6
43	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.71	P0DTD1	Pocket9	SARS-CoV-2	Molecular Dynamics	4
44	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-7.71	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	12
45	Dihydroorotate dehydrogenase		-7.67	Q02127	Pocket3	human	PDB	5
46	Uridylate-specific endoribonuclease	Monomer	-7.62	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
47	Uridylate-specific endoribonuclease	Dimer	-7.62	QHD43415.1	Pocket5	SARS-CoV-2	PDB	3
48	Glycogen synthase kinase-3 beta		-7.61	P49841	Pocket1	human	PDB	19
49	Non-structural protein 6		-7.61	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	12
50	Eukaryotic initiation factor 4A-I		-7.6	P60842	Pocket1	human	PDB	5
51	Disintegrin and metalloproteinase domain-containing protein 17		-7.6	P78536	Pocket1	human	Swiss-model	13
52	Non-structural protein 10		-7.59	P0DTC1	Pocket1	SARS-CoV-2	PDB	5
53	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.58	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
54	3C-like proteinase	MD	-7.55	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	12
55	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.45	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	5
56	ADP ribose phosphatase	Dimer	-7.45	QHD43415.1	Pocket3	SARS-CoV-2	PDB	30
57	ADP ribose phosphatase	Monomer	-7.4	QHD43415.1	Pocket1	SARS-CoV-2	PDB	33
58	Envelope protein	Pentamer	-7.31	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	22
59	Heat shock protein 90		-7.3	P07900	Pocket3	human	PDB	19
60	Non-structural protein 9	Dimer	-7.29	QHD43415.1	Pocket2	SARS-CoV-2	PDB	6
61	Sigma-1 receptor		-7.25	Q99720	Pocket1	human	PDB	6
62	Calnexin		-7.23	P27824	Pocket4	human	Swiss-model	6
63	3C-like proteinase	MD	-7.22	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
64	Non-structural protein 7 + Non-structural protein 8	Complex	-7.2	P0DTC1	Pocket8	SARS-CoV-2	PDB	1
65	cGMP-specific 3',5'-cyclic phosphodiesterase		-7.14	O76074	Pocket1	human	PDB	53
66	Tyrosine-protein kinase receptor UFO		-7.11	P30530	Pocket2	human	PDB	8
67	3C-like proteinase	Monomer	-7.1	QHD43415.1	Pocket2	SARS-CoV-2	PDB	10
68	Plasminogen activator inhibitor 1	Monomer	-7.1	P05121	Pocket3	human	PDB	8
69	3C-like proteinase	MD	-7.08	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	6
70	Nonstructural protein NS8	Monomer	-7.04	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	18
71	Nucleocapsid phosphoprotein	C terminal & Monomer	-6.98	P0DTC9	Pocket1	SARS-CoV-2	PDB	28
72	RAC-gamma serine/threonine-protein kinase		-6.87	Q9Y243	Pocket4	human	PDB	1
73	Cathepsin L		-6.84	P07711	Pocket3	human	PDB	2
74	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.83	P53779	Pocket4	human	PDB	13
75	Tyrosine-protein kinase ABL2		-6.8	P42684	Pocket1	human	PDB	48
76	Calnexin	+Ca	-6.79	P27823	Pocket4	human		15
77	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-6.79	P45984	Pocket2	human	Swiss-model	9
78	Guanylate kinase		-6.75	Q16774	Pocket1	human	PDB	7
79	Cyclophilin A		-6.75	P62937	Pocket1	human	PDB	16
80	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.75	P0DTC9	Pocket2	SARS-CoV-2	PDB	10
81	Heterogeneous nuclear ribonucleoprotein A1		-6.62	P09651	Pocket1	human	PDB	42
82	Papain-like protease	Monomer	-6.58	QHD43415.1	Pocket4	SARS-CoV-2	PDB	3
83	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.5	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	10
84	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.49	QHD43423.2	Pocket1	SARS-CoV-2	PDB	9
85	Nucleocapsid phosphoprotein	C terminal	-6.49	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	30
86	Spike protein-heptad repeat 1		-6.3	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	11
87	Basigin		-6.26	P35613	Pocket1	human	PDB	6
88	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.06	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	5
89	C type lectin domain family 4 member M		-5.95	Q9H2X3	Pocket1	human	PDB	16
90	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.93	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	28
91	Non-structural protein 9	Monomer	-5.91	QHD43415.1	Pocket3	SARS-CoV-2	PDB	6
92	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.81	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	22
93	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.63	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	16
94	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.53	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	28
95	Envelope protein	Monomer	-5.38	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	22
96	ORF7a protein		-5.1	P0DTC7	Pocket1	SARS-CoV-2	PDB	39
97	ORF7a protein		-4.89	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	41

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