D3Targets-2019-nCoV

D3Docking

Job Title:betulinicacid

Job File:1.mol2

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

Molecular Descriptors:Molecular Weight: 456.36
Lipid-Water partition: 7.09
Number of Hydrogen Bond Acceptors: 2
Number of Hydrogen Bond Donors: 2
Number of Rotatable Bonds: 2
Number of Heavy Atoms: 33
Number of Aliphatic Rings of a Molecular: 5
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 57.53
Druglikeness: Good

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	1-phosphatidylinositol 3-phosphate 5-kinase		-11.95	Q9Y2I7	Pocket2	human	PDB	1
2	Anoctamin-6	Dimer	-10.38	Q4KMQ2	Pocket4	human	Swiss-model	1
3	Anoctamin-6	Monomer	-10.37	Q4KMQ2	Pocket4	human	Swiss-model	1
4	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-10.27	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
5	Spike protein	Closed	-10.13	QHD43416.1	Pocket1	SARS-CoV-2	PDB	1
6	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-10.07	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
7	Nucleocapsid phosphoprotein	C terminal & Monomer	-10.04	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
8	Spike protein	Open	-9.96	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
9	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-9.91	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
10	3C-like proteinase	Dimer	-9.89	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
11	Complement Component 5	Monomer	-9.88	P01031	Pocket1	human	PDB	2
12	Transmembrane protease serine 2		-9.85	O15393	Pocket1	human	Robetta	1
13	Nucleocapsid phosphoprotein	N terminal	-9.77	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
14	RAC-beta serine/threonine-protein kinase		-9.74	P31751	Pocket1	human	PDB	2
15	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-9.73	/	Pocket1	human	PDB	2
16	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-9.71	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
17	Non-structural protein 4		-9.67	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	1
18	Nonstructural protein NS8	Dimer	-9.66	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
19	Envelope protein	Pentamer	-9.64	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
20	Spike protein	Closed	-9.51	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	1
21	Nucleocapsid phosphoprotein	C terminal	-9.49	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
22	Non-structural protein 2		-9.42	QHD43415.1	Pocket3	SARS-CoV-2	Robetta	4
23	ORF1ab 5325-5925 Helicase	Dimer	-9.37	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
24	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-9.36	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
25	Angiotensin converting enzyme 2		-9.35	P59594	Pocket1	human	PDB	2
26	Caveolin-2		-9.34	P51636	Pocket1	human	Robetta	5
27	RNA-dependent RNA polymerase	+RNA & +Mg	-9.3	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
28	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.29	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
29	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.29	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
30	Complement Component 5	Dimer	-9.28	P01031	Pocket1	human	PDB	4
31	RNA-dependent RNA polymerase	Only Nsp12 & MD	-9.23	P0DTD1	Pocket6	SARS-CoV-2	Molecular Dynamics	1
32	Papain-like proteinase	Trimer	-9.21	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
33	Furin		-9.21	P09958	Pocket1	human	PDB	1
34	3C-like proteinase	MD	-9.16	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
35	Envelope protein	Pentamer	-9.06	P0DTC4	Pocket1	SARS-CoV-2	PDB	7
36	Tyrosine-protein kinase receptor UFO		-8.98	P30530	Pocket1	human	PDB	1
37	Complement Component 3		-8.96	P01024	Pocket1	human	PDB	2
38	Spike protein S2 subunit		-8.95	/	Pocket1	SARS-CoV-2	PDB	2
39	ADP ribose phosphatase	Monomer	-8.9	QHD43415.1	Pocket1	SARS-CoV-2	PDB	7
40	ADP ribose phosphatase	Dimer	-8.89	QHD43415.1	Pocket2	SARS-CoV-2	PDB	6
41	RNA-dependent RNA polymerase		-8.87	QHD43415.1	Pocket4	SARS-CoV-2	PDB	2
42	RAC-alpha serine/threonine-protein kinase		-8.81	P31749	Pocket1	human	PDB	18
43	Non-structural protein 6		-8.74	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
44	3C-like proteinase	MD	-8.74	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
45	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-8.7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
46	Plasminogen activator inhibitor 1	Monomer	-8.69	P05121	Pocket3	human	PDB	1
47	2'-O-Methyltransferase		-8.68	P0DTD1	Pocket11	SARS-CoV-2	PDB	1
48	Elongation factor 1-alpha 1		-8.62	P68104	Pocket3	human	PDB	4
49	3C-like proteinase	MD	-8.62	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
50	Spike protein	Open	-8.62	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	2
51	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.61	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
52	Non-structural protein 10		-8.58	P0DTC1	Pocket1	SARS-CoV-2	PDB	1
53	Uridylate-specific endoribonuclease	Monomer	-8.53	QHD43415.1	Pocket1	SARS-CoV-2	PDB	7
54	3C-like proteinase	MD	-8.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
55	Uridylate-specific endoribonuclease	Dimer	-8.5	QHD43415.1	Pocket2	SARS-CoV-2	PDB	8
56	Dihydroorotate dehydrogenase		-8.5	Q02127	Pocket3	human	PDB	2
57	Glycogen synthase kinase-3 beta		-8.45	P49841	Pocket3	human	PDB	2
58	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.44	QHD43423.2	Pocket1	SARS-CoV-2	PDB	7
59	Heat shock protein 90		-8.4	P07900	Pocket7	human	PDB	1
60	Non-structural protein 7 + Non-structural protein 8	Complex	-8.39	P0DTC1	Pocket1	SARS-CoV-2	PDB	2
61	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.36	O76074	Pocket11	human	PDB	1
62	Eukaryotic initiation factor 4A-I		-8.33	P60842	Pocket1	human	PDB	3
63	AP2-associated protein kinase 1		-8.3	Q2M2I8	Pocket3	human	PDB	1
64	3C-like proteinase	Monomer	-8.29	QHD43415.1	Pocket5	SARS-CoV-2	PDB	2
65	Sigma-1 receptor		-8.26	Q99720	Pocket1	human	PDB	1
66	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.23	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
67	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.2	P53779	Pocket1	human	PDB	10
68	Guanylate kinase		-8.2	Q16774	Pocket1	human	PDB	1
69	Cathepsin L		-8.11	P07711	Pocket2	human	PDB	2
70	Non-structural protein 9	Dimer	-8.07	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
71	Heterogeneous nuclear ribonucleoprotein A1		-8.07	P09651	Pocket2	human	PDB	5
72	Spike protein-heptad repeat 1		-8.05	QHD43416.1	Pocket11	SARS-CoV-2	Swiss-model	1
73	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.99	P0DTC9	Pocket1	SARS-CoV-2	PDB	2
74	Nonstructural protein NS8	Monomer	-7.89	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
75	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.72	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
76	Tyrosine-protein kinase ABL2		-7.67	P42684	Pocket1	human	PDB	28
77	Disintegrin and metalloproteinase domain-containing protein 17		-7.66	P78536	Pocket2	human	Swiss-model	2
78	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.66	P78536	Pocket2	human		2
79	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.65	P45983	Pocket1	human	Swiss-model	24
80	RAC-gamma serine/threonine-protein kinase		-7.63	Q9Y243	Pocket1	human	PDB	2
81	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-7.53	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
82	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.53	P45984	Pocket3	human	Swiss-model	6
83	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.46	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
84	Non-structural protein 9	Monomer	-7.45	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
85	Cyclophilin A		-7.41	P62937	Pocket2	human	PDB	1
86	Calnexin		-7.2	P27824	Pocket4	human	Swiss-model	7
87	C type lectin domain family 4 member M		-7.08	Q9H2X3	Pocket1	human	PDB	2
88	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.08	QHD43423.2	Pocket1	SARS-CoV-2	PDB	4
89	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.07	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	5
90	Calnexin	+Ca	-7.06	P27823	Pocket1	human		3
91	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.99	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
92	Papain-like protease	Monomer	-6.86	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
93	Basigin		-6.8	P35613	Pocket2	human	PDB	4
94	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.64	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	4
95	ORF7a protein		-6.45	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	2
96	Envelope protein	Monomer	-6.34	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	4
97	ORF7a protein		-6.05	P0DTC7	Pocket1	SARS-CoV-2	PDB	13

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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