D3Targets-2019-nCoV

D3Docking

Job Title:title_211207125933

Job File:clofazimine.sdf

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

Molecular Descriptors:Molecular Weight: 472.12
Lipid-Water partition: 7.49
Number of Hydrogen Bond Acceptors: 4
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 4
Number of Heavy Atoms: 33
Number of Aliphatic Rings of a Molecular: 2
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 42.21
Druglikeness: Good

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	cGMP-specific 3',5'-cyclic phosphodiesterase		-12.45	O76074	Pocket1	human	PDB	1
2	1-phosphatidylinositol 3-phosphate 5-kinase		-11.98	Q9Y2I7	Pocket2	human	PDB	1
3	RAC-alpha serine/threonine-protein kinase		-11.56	P31749	Pocket1	human	PDB	1
4	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-11.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
5	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-11.07	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
6	Anoctamin-6	Dimer	-10.81	Q4KMQ2	Pocket1	human	Swiss-model	1
7	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-10.4	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
8	Non-structural protein 2		-10.26	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
9	Transmembrane protease serine 2		-10.05	O15393	Pocket1	human	Robetta	1
10	Non-structural protein 4		-10.04	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
11	Spike protein	Closed	-10.03	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
12	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-9.88	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	1
13	Nucleocapsid phosphoprotein	N terminal	-9.86	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
14	Glycogen synthase kinase-3 beta		-9.83	P49841	Pocket1	human	PDB	1
15	Anoctamin-6	Monomer	-9.6	Q4KMQ2	Pocket2	human	Swiss-model	2
16	Complement Component 5	Monomer	-9.57	P01031	Pocket1	human	PDB	2
17	Envelope protein	Pentamer	-9.54	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
18	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-9.54	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
19	Papain-like proteinase	Trimer	-9.53	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
20	Tyrosine-protein kinase ABL2		-9.43	P42684	Pocket2	human	PDB	1
21	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-9.38	P78536	Pocket1	human		1
22	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.36	P53779	Pocket1	human	PDB	3
23	RNA-dependent RNA polymerase	+RNA & +Mg	-9.32	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
24	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.26	P45984	Pocket1	human	Swiss-model	4
25	Spike protein	Closed	-9.26	QHD43416.1	Pocket1	SARS-CoV-2	PDB	2
26	Spike protein	Open	-9.24	QHD43416.1	Pocket6	SARS-CoV-2	PDB	2
27	Disintegrin and metalloproteinase domain-containing protein 17		-9.23	P78536	Pocket1	human	Swiss-model	1
28	Nucleocapsid phosphoprotein	C terminal & Monomer	-9.2	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
29	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.16	P45983	Pocket1	human	Swiss-model	2
30	Non-structural protein 7 + Non-structural protein 8	Complex	-9.13	P0DTC1	Pocket4	SARS-CoV-2	PDB	1
31	Plasminogen activator inhibitor 1	Monomer	-9.13	P05121	Pocket5	human	PDB	1
32	RNA-dependent RNA polymerase		-9.12	QHD43415.1	Pocket4	SARS-CoV-2	PDB	2
33	ORF1ab 5325-5925 Helicase	Dimer	-9.09	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	3
34	Complement Component 3		-9.07	P01024	Pocket1	human	PDB	2
35	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-9.07	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	1
36	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-9.06	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
37	Elongation factor 1-alpha 1		-8.94	P68104	Pocket3	human	PDB	2
38	Complement Component 5	Dimer	-8.91	P01031	Pocket1	human	PDB	5
39	Heterogeneous nuclear ribonucleoprotein A1		-8.87	P09651	Pocket1	human	PDB	4
40	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.86	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
41	3C-like proteinase	Dimer	-8.85	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
42	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.84	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
43	Angiotensin converting enzyme 2		-8.82	P59594	Pocket1	human	PDB	3
44	RAC-beta serine/threonine-protein kinase		-8.79	P31751	Pocket1	human	PDB	3
45	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.78	QHD43423.2	Pocket1	SARS-CoV-2	PDB	4
46	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.76	/	Pocket1	human	PDB	2
47	Spike protein S2 subunit		-8.75	/	Pocket1	SARS-CoV-2	PDB	2
48	Caveolin-2		-8.74	P51636	Pocket1	human	Robetta	13
49	Envelope protein	Pentamer	-8.74	P0DTC4	Pocket1	SARS-CoV-2	PDB	8
50	Uridylate-specific endoribonuclease	Monomer	-8.74	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
51	Sigma-1 receptor		-8.74	Q99720	Pocket1	human	PDB	1
52	Tyrosine-protein kinase receptor UFO		-8.66	P30530	Pocket1	human	PDB	1
53	Uridylate-specific endoribonuclease	Dimer	-8.66	QHD43415.1	Pocket3	SARS-CoV-2	PDB	4
54	2'-O-Methyltransferase		-8.66	P0DTD1	Pocket1	SARS-CoV-2	PDB	2
55	Spike protein	Open	-8.64	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	4
56	Non-structural protein 6		-8.54	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
57	Dihydroorotate dehydrogenase		-8.5	Q02127	Pocket3	human	PDB	2
58	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.48	P0DTD1	Pocket4	SARS-CoV-2	Molecular Dynamics	2
59	Heat shock protein 90		-8.47	P07900	Pocket3	human	PDB	3
60	Eukaryotic initiation factor 4A-I		-8.46	P60842	Pocket2	human	PDB	12
61	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.46	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
62	Nucleocapsid phosphoprotein	C terminal & Dimer	-8.45	P0DTC9	Pocket2	SARS-CoV-2	PDB	2
63	AP2-associated protein kinase 1		-8.41	Q2M2I8	Pocket1	human	PDB	3
64	Furin		-8.35	P09958	Pocket1	human	PDB	3
65	3C-like proteinase	MD	-8.3	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
66	3C-like proteinase	Monomer	-8.28	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
67	3C-like proteinase	MD	-8.25	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
68	Nonstructural protein NS8	Dimer	-8.21	A0A6C0N6C6	Pocket3	SARS-CoV-2	PDB	1
69	Nucleocapsid phosphoprotein	C terminal	-8.17	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	6
70	RAC-gamma serine/threonine-protein kinase		-8.11	Q9Y243	Pocket1	human	PDB	1
71	Nonstructural protein NS8	Monomer	-8.1	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
72	ADP ribose phosphatase	Monomer	-8.04	QHD43415.1	Pocket1	SARS-CoV-2	PDB	18
73	ADP ribose phosphatase	Dimer	-8.04	QHD43415.1	Pocket2	SARS-CoV-2	PDB	18
74	Cyclophilin A		-8.02	P62937	Pocket1	human	PDB	4
75	Cathepsin L		-8	P07711	Pocket2	human	PDB	2
76	3C-like proteinase	MD	-7.97	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
77	3C-like proteinase	MD	-7.96	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
78	Non-structural protein 10		-7.88	P0DTC1	Pocket1	SARS-CoV-2	PDB	4
79	Papain-like protease	Monomer	-7.8	QHD43415.1	Pocket5	SARS-CoV-2	PDB	2
80	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.74	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
81	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.49	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
82	Non-structural protein 9	Dimer	-7.48	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
83	Guanylate kinase		-7.44	Q16774	Pocket1	human	PDB	4
84	Spike protein-heptad repeat 1		-7.29	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	9
85	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.14	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	7
86	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.1	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	5
87	Calnexin		-7.08	P27824	Pocket2	human	Swiss-model	2
88	Calnexin	+Ca	-7.08	P27823	Pocket2	human		2
89	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.84	QHD43423.2	Pocket1	SARS-CoV-2	PDB	5
90	Non-structural protein 9	Monomer	-6.72	QHD43415.1	Pocket3	SARS-CoV-2	PDB	2
91	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.66	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
92	Envelope protein	Monomer	-6.62	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	3
93	C type lectin domain family 4 member M		-6.57	Q9H2X3	Pocket1	human	PDB	4
94	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.35	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	5
95	Basigin		-6.3	P35613	Pocket2	human	PDB	7
96	ORF7a protein		-5.78	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	10
97	ORF7a protein		-5.76	P0DTC7	Pocket1	SARS-CoV-2	PDB	20

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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