D3Targets-2019-nCoV

D3Docking

Job Title:title_211112195814

Job File:Apilimod_PIKfyve_1.mol2

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

Molecular Descriptors:Molecular Weight: 418.21
Lipid-Water partition: 3.08
Number of Hydrogen Bond Acceptors: 8
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 8
Number of Heavy Atoms: 31
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 84.76
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		-11.38	O76074	Pocket1	human	PDB	3
2	1-phosphatidylinositol 3-phosphate 5-kinase		-11.16	Q9Y2I7	Pocket2	human	PDB	1
3	Dihydroorotate dehydrogenase		-10.85	Q02127	Pocket1	human	PDB	2
4	RAC-alpha serine/threonine-protein kinase		-10.59	P31749	Pocket1	human	PDB	3
5	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-10.56	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
6	RNA-dependent RNA polymerase	+RNA & +Mg	-10.53	QHD43415.1	Pocket6	SARS-CoV-2	PDB	2
7	Sigma-1 receptor		-10.47	Q99720	Pocket2	human	PDB	3
8	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-10.27	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
9	Anoctamin-6	Monomer	-10.22	Q4KMQ2	Pocket5	human	Swiss-model	2
10	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-10.2	P45984	Pocket1	human	Swiss-model	1
11	Angiotensin converting enzyme 2		-9.68	P59594	Pocket1	human	PDB	2
12	Non-structural protein 4		-9.67	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	2
13	Spike protein	Open	-9.67	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
14	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.64	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
15	RAC-beta serine/threonine-protein kinase		-9.62	P31751	Pocket1	human	PDB	2
16	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.57	P53779	Pocket1	human	PDB	2
17	Complement Component 5	Dimer	-9.57	P01031	Pocket1	human	PDB	2
18	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-9.56	/	Pocket1	human	PDB	2
19	Complement Component 5	Monomer	-9.54	P01031	Pocket1	human	PDB	2
20	ADP ribose phosphatase	Dimer	-9.46	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
21	ADP ribose phosphatase	Monomer	-9.44	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
22	Caveolin-2		-9.44	P51636	Pocket1	human	Robetta	4
23	Eukaryotic initiation factor 4A-I		-9.43	P60842	Pocket2	human	PDB	5
24	Tyrosine-protein kinase ABL2		-9.39	P42684	Pocket1	human	PDB	4
25	Papain-like proteinase	Trimer	-9.35	QHD43415.1	Pocket3	SARS-CoV-2	PDB	2
26	Envelope protein	Pentamer	-9.32	P0DTC4	Pocket1	SARS-CoV-2	PDB	6
27	Non-structural protein 2		-9.29	QHD43415.1	Pocket3	SARS-CoV-2	Robetta	4
28	Spike protein	Closed	-9.28	QHD43416.1	Pocket2	SARS-CoV-2	PDB	3
29	Anoctamin-6	Dimer	-9.27	Q4KMQ2	Pocket5	human	Swiss-model	2
30	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.24	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
31	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.24	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
32	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.24	QHD43423.2	Pocket2	SARS-CoV-2	PDB	2
33	Nonstructural protein NS8	Dimer	-9.11	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
34	Glycogen synthase kinase-3 beta		-9.04	P49841	Pocket1	human	PDB	4
35	Nucleocapsid phosphoprotein	N terminal	-9.03	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	8
36	Heterogeneous nuclear ribonucleoprotein A1		-9.02	P09651	Pocket1	human	PDB	3
37	Elongation factor 1-alpha 1		-9	P68104	Pocket1	human	PDB	4
38	3C-like proteinase	MD	-8.94	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
39	Envelope protein	Pentamer	-8.93	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	2
40	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.93	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
41	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.9	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	3
42	RNA-dependent RNA polymerase		-8.85	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
43	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.82	P78536	Pocket1	human		2
44	Complement Component 3		-8.82	P01024	Pocket1	human	PDB	2
45	Non-structural protein 7 + Non-structural protein 8	Complex	-8.81	P0DTC1	Pocket1	SARS-CoV-2	PDB	2
46	Transmembrane protease serine 2		-8.77	O15393	Pocket7	human	Robetta	1
47	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.77	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
48	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.76	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	2
49	Disintegrin and metalloproteinase domain-containing protein 17		-8.75	P78536	Pocket1	human	Swiss-model	3
50	Uridylate-specific endoribonuclease	Dimer	-8.72	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
51	3C-like proteinase	Monomer	-8.72	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
52	Nucleocapsid phosphoprotein	C terminal & Monomer	-8.71	P0DTC9	Pocket1	SARS-CoV-2	PDB	4
53	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.68	P45983	Pocket1	human	Swiss-model	8
54	3C-like proteinase	Dimer	-8.66	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
55	Nonstructural protein NS8	Monomer	-8.66	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	2
56	Cyclophilin A		-8.59	P62937	Pocket1	human	PDB	3
57	Furin		-8.58	P09958	Pocket1	human	PDB	3
58	ORF1ab 5325-5925 Helicase	Dimer	-8.53	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	10
59	Tyrosine-protein kinase receptor UFO		-8.5	P30530	Pocket2	human	PDB	2
60	Heat shock protein 90		-8.49	P07900	Pocket3	human	PDB	3
61	Spike protein	Closed	-8.47	QHD43416.1	Pocket6	SARS-CoV-2	Swiss-model	1
62	Uridylate-specific endoribonuclease	Monomer	-8.47	QHD43415.1	Pocket1	SARS-CoV-2	PDB	8
63	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.43	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	9
64	Spike protein S2 subunit		-8.37	/	Pocket1	SARS-CoV-2	PDB	3
65	Spike protein	Open	-8.37	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	2
66	2'-O-Methyltransferase		-8.32	P0DTD1	Pocket4	SARS-CoV-2	PDB	2
67	Nucleocapsid phosphoprotein	C terminal & Dimer	-8.31	P0DTC9	Pocket2	SARS-CoV-2	PDB	2
68	Plasminogen activator inhibitor 1	Monomer	-8.28	P05121	Pocket3	human	PDB	2
69	3C-like proteinase	MD	-8.21	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
70	3C-like proteinase	MD	-8.08	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
71	Spike protein-heptad repeat 1		-8.08	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
72	Cathepsin L		-8.05	P07711	Pocket2	human	PDB	2
73	AP2-associated protein kinase 1		-8.03	Q2M2I8	Pocket1	human	PDB	6
74	Non-structural protein 6		-8	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	4
75	Non-structural protein 10		-7.99	P0DTC1	Pocket1	SARS-CoV-2	PDB	3
76	Nucleocapsid phosphoprotein	C terminal	-7.99	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	6
77	3C-like proteinase	MD	-7.98	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
78	Calnexin		-7.93	P27824	Pocket4	human	Swiss-model	3
79	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
80	Calnexin	+Ca	-7.9	P27823	Pocket4	human		2
81	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.89	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
82	Papain-like protease	Monomer	-7.82	QHD43415.1	Pocket5	SARS-CoV-2	PDB	2
83	Guanylate kinase		-7.65	Q16774	Pocket1	human	PDB	1
84	Basigin		-7.58	P35613	Pocket1	human	PDB	1
85	C type lectin domain family 4 member M		-7.58	Q9H2X3	Pocket1	human	PDB	2
86	ORF7a protein		-7.56	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	1
87	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.5	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
88	Non-structural protein 9	Dimer	-7.49	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
89	RAC-gamma serine/threonine-protein kinase		-7.42	Q9Y243	Pocket1	human	PDB	3
90	Non-structural protein 9	Monomer	-7.38	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
91	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
92	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.08	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
93	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-7	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
94	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.97	QHD43423.2	Pocket3	SARS-CoV-2	PDB	5
95	Envelope protein	Monomer	-6.94	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	2
96	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.29	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	13
97	ORF7a protein		-5.8	P0DTC7	Pocket1	SARS-CoV-2	PDB	19

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