D3Targets-2019-nCoV

D3Docking

Job Title:gingol

Job File:Conformer3D_CID_442793.sdf

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

Molecular Descriptors:Molecular Weight: 294.18
Lipid-Water partition: 3.23
Number of Hydrogen Bond Acceptors: 4
Number of Hydrogen Bond Donors: 2
Number of Rotatable Bonds: 10
Number of Heavy Atoms: 21
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 66.76
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	-8.62	QHD43415.1	Pocket6	SARS-CoV-2	PDB	16
2	Dihydroorotate dehydrogenase		-8.58	Q02127	Pocket1	human	PDB	28
3	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.5	O76074	Pocket1	human	PDB	29
4	ADP ribose phosphatase	Monomer	-7.99	QHD43415.1	Pocket1	SARS-CoV-2	PDB	19
5	Tyrosine-protein kinase ABL2		-7.88	P42684	Pocket1	human	PDB	22
6	ADP ribose phosphatase	Dimer	-7.83	QHD43415.1	Pocket2	SARS-CoV-2	PDB	22
7	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.83	P45984	Pocket1	human	Swiss-model	22
8	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.47	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	36
9	RAC-alpha serine/threonine-protein kinase		-7.45	P31749	Pocket1	human	PDB	43
10	Non-structural protein 4		-7.44	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	27
11	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.31	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	28
12	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-7.29	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	36
13	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.18	P78536	Pocket1	human		21
14	Spike protein	Open	-7.13	QHD43416.1	Pocket2	SARS-CoV-2	PDB	31
15	Non-structural protein 2		-7.13	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	40
16	ORF1ab 5325-5925 Helicase	Dimer	-7.09	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	24
17	Eukaryotic initiation factor 4A-I		-7.07	P60842	Pocket2	human	PDB	36
18	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.07	P45983	Pocket1	human	Swiss-model	36
19	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.94	P53779	Pocket1	human	PDB	32
20	Uridylate-specific endoribonuclease	Monomer	-6.94	QHD43415.1	Pocket1	SARS-CoV-2	PDB	31
21	Papain-like proteinase	Trimer	-6.91	QHD43415.1	Pocket8	SARS-CoV-2	PDB	12
22	Spike protein	Open	-6.88	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	39
23	Uridylate-specific endoribonuclease	Dimer	-6.86	QHD43415.1	Pocket2	SARS-CoV-2	PDB	33
24	Spike protein	Closed	-6.84	QHD43416.1	Pocket17	SARS-CoV-2	PDB	27
25	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.82	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	12
26	Furin		-6.81	P09958	Pocket1	human	PDB	32
27	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.8	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	28
28	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.78	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	40
29	AP2-associated protein kinase 1		-6.72	Q2M2I8	Pocket8	human	PDB	17
30	Heterogeneous nuclear ribonucleoprotein A1		-6.69	P09651	Pocket1	human	PDB	42
31	Caveolin-2		-6.68	P51636	Pocket1	human	Robetta	45
32	Nucleocapsid phosphoprotein	N terminal	-6.66	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	42
33	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.66	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	27
34	RNA-dependent RNA polymerase		-6.65	QHD43415.1	Pocket4	SARS-CoV-2	PDB	21
35	Complement Component 3		-6.64	P01024	Pocket13	human	PDB	9
36	Complement Component 5	Dimer	-6.63	P01031	Pocket6	human	PDB	24
37	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.63	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	34
38	Calnexin		-6.62	P27824	Pocket4	human	Swiss-model	25
39	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.61	QHD43423.2	Pocket2	SARS-CoV-2	PDB	43
40	Complement Component 5	Monomer	-6.6	P01031	Pocket1	human	PDB	49
41	Glycogen synthase kinase-3 beta		-6.59	P49841	Pocket1	human	PDB	39
42	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.59	/	Pocket1	human	PDB	34
43	Non-structural protein 9	Dimer	-6.57	QHD43415.1	Pocket3	SARS-CoV-2	PDB	11
44	Disintegrin and metalloproteinase domain-containing protein 17		-6.55	P78536	Pocket1	human	Swiss-model	42
45	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.53	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	26
46	Transmembrane protease serine 2		-6.52	O15393	Pocket1	human	Robetta	34
47	3C-like proteinase	MD	-6.51	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	23
48	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.5	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	45
49	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.48	QHD43415.1	Pocket10	SARS-CoV-2	Swiss-model	9
50	Calnexin	+Ca	-6.46	P27823	Pocket4	human		23
51	Envelope protein	Pentamer	-6.45	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	39
52	RAC-beta serine/threonine-protein kinase		-6.44	P31751	Pocket1	human	PDB	45
53	Spike protein	Closed	-6.44	QHD43416.1	Pocket10	SARS-CoV-2	Swiss-model	16
54	Angiotensin converting enzyme 2		-6.38	P59594	Pocket1	human	PDB	42
55	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.38	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	13
56	Non-structural protein 6		-6.29	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	21
57	Nucleocapsid phosphoprotein	C terminal	-6.26	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	34
58	Non-structural protein 9	Monomer	-6.2	QHD43415.1	Pocket1	SARS-CoV-2	PDB	20
59	Spike protein S2 subunit		-6.19	/	Pocket1	SARS-CoV-2	PDB	35
60	Cathepsin L		-6.14	P07711	Pocket2	human	PDB	28
61	3C-like proteinase	Dimer	-6.12	QHD43415.1	Pocket2	SARS-CoV-2	PDB	42
62	Papain-like protease	Monomer	-6.06	QHD43415.1	Pocket5	SARS-CoV-2	PDB	38
63	Cyclophilin A		-6.05	P62937	Pocket1	human	PDB	43
64	Spike protein-heptad repeat 1		-6	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	31
65	3C-like proteinase	MD	-5.96	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	41
66	3C-like proteinase	MD	-5.91	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	39
67	3C-like proteinase	MD	-5.83	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	34
68	3C-like proteinase	Monomer	-5.81	QHD43415.1	Pocket5	SARS-CoV-2	PDB	36
69	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.77	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	41
70	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.62	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	35
71	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.48	QHD43423.2	Pocket3	SARS-CoV-2	PDB	33
72	C type lectin domain family 4 member M		-5.44	Q9H2X3	Pocket2	human	PDB	20
73	ORF7a protein		-5.32	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	18
74	RAC-gamma serine/threonine-protein kinase		-5.2	Q9Y243	Pocket1	human	PDB	60
75	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.12	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	49
76	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.98	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	43
77	Envelope protein	Monomer	-4.95	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	29

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