D3Targets-2019-nCoV

D3Docking

Job Title:andrographolide_d3_targets

Job File:andrographolide.sdf

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

Molecular Descriptors:Molecular Weight: 350.21
Lipid-Water partition: 1.96
Number of Hydrogen Bond Acceptors: 5
Number of Hydrogen Bond Donors: 3
Number of Rotatable Bonds: 3
Number of Heavy Atoms: 25
Number of Aliphatic Rings of a Molecular: 3
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 86.99
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		-10.98	O76074	Pocket1	human	PDB	5
2	1-phosphatidylinositol 3-phosphate 5-kinase		-10.31	Q9Y2I7	Pocket2	human	PDB	7
3	Sigma-1 receptor		-9.98	Q99720	Pocket2	human	PDB	5
4	Spike protein	Open	-9.93	QHD43416.1	Pocket1	SARS-CoV-2	PDB	1
5	Eukaryotic initiation factor 4A-I		-9.7	P60842	Pocket2	human	PDB	3
6	Heterogeneous nuclear ribonucleoprotein A1		-9.5	P09651	Pocket1	human	PDB	2
7	RAC-alpha serine/threonine-protein kinase		-9.44	P31749	Pocket1	human	PDB	11
8	Elongation factor 1-alpha 1		-9.33	P68104	Pocket1	human	PDB	2
9	Spike protein	Closed	-9.27	QHD43416.1	Pocket1	SARS-CoV-2	PDB	2
10	Nonstructural protein NS8	Dimer	-9.17	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
11	Envelope protein	Pentamer	-9.17	P0DTC4	Pocket1	SARS-CoV-2	PDB	7
12	Dihydroorotate dehydrogenase		-9.14	Q02127	Pocket1	human	PDB	20
13	ADP ribose phosphatase	Dimer	-9.1	QHD43415.1	Pocket2	SARS-CoV-2	PDB	5
14	ADP ribose phosphatase	Monomer	-9.09	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
15	Papain-like proteinase	Trimer	-9.08	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
16	Complement Component 5	Monomer	-9.06	P01031	Pocket1	human	PDB	4
17	RNA-dependent RNA polymerase	+RNA & +Mg	-9.02	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
18	Glycogen synthase kinase-3 beta		-8.79	P49841	Pocket1	human	PDB	4
19	Complement Component 5	Dimer	-8.76	P01031	Pocket8	human	PDB	7
20	3C-like proteinase	Dimer	-8.72	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
21	Furin		-8.69	P09958	Pocket1	human	PDB	2
22	Plasminogen activator inhibitor 1	Monomer	-8.59	P05121	Pocket2	human	PDB	1
23	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.49	QHD43423.2	Pocket15	SARS-CoV-2	PDB	1
24	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.47	P53779	Pocket1	human	PDB	8
25	Angiotensin converting enzyme 2		-8.41	P59594	Pocket1	human	PDB	5
26	3C-like proteinase	Monomer	-8.36	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
27	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.35	P78536	Pocket1	human		4
28	Complement Component 3		-8.29	P01024	Pocket8	human	PDB	3
29	Uridylate-specific endoribonuclease	Dimer	-8.18	QHD43415.1	Pocket3	SARS-CoV-2	PDB	9
30	AP2-associated protein kinase 1		-8.17	Q2M2I8	Pocket1	human	PDB	6
31	Nucleocapsid phosphoprotein	C terminal & Monomer	-8.15	P0DTC9	Pocket1	SARS-CoV-2	PDB	14
32	RAC-beta serine/threonine-protein kinase		-8.12	P31751	Pocket1	human	PDB	9
33	Uridylate-specific endoribonuclease	Monomer	-8.08	QHD43415.1	Pocket1	SARS-CoV-2	PDB	11
34	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.07	/	Pocket1	human	PDB	6
35	Tyrosine-protein kinase ABL2		-8.03	P42684	Pocket1	human	PDB	19
36	RNA-dependent RNA polymerase		-7.99	QHD43415.1	Pocket19	SARS-CoV-2	PDB	2
37	Heat shock protein 90		-7.98	P07900	Pocket3	human	PDB	4
38	Spike protein S2 subunit		-7.97	/	Pocket1	SARS-CoV-2	PDB	4
39	2'-O-Methyltransferase		-7.73	P0DTD1	Pocket1	SARS-CoV-2	PDB	8
40	Non-structural protein 10		-7.63	P0DTC1	Pocket1	SARS-CoV-2	PDB	5
41	Tyrosine-protein kinase receptor UFO		-7.51	P30530	Pocket1	human	PDB	10
42	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.44	P0DTC9	Pocket1	SARS-CoV-2	PDB	9
43	Non-structural protein 7 + Non-structural protein 8	Complex	-7.3	P0DTC1	Pocket3	SARS-CoV-2	PDB	9
44	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.29	QHD43423.2	Pocket1	SARS-CoV-2	PDB	3
45	Non-structural protein 9	Dimer	-7.26	QHD43415.1	Pocket2	SARS-CoV-2	PDB	6
46	Papain-like protease	Monomer	-7.19	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
47	Nonstructural protein NS8	Monomer	-7.13	A0A6C0N6C6	Pocket3	SARS-CoV-2	PDB	2
48	RAC-gamma serine/threonine-protein kinase		-7.12	Q9Y243	Pocket1	human	PDB	9
49	Cathepsin L		-7.1	P07711	Pocket2	human	PDB	6
50	Cyclophilin A		-6.99	P62937	Pocket1	human	PDB	8
51	Calnexin	+Ca	-6.9	P27823	Pocket4	human		12
52	Guanylate kinase		-6.8	Q16774	Pocket1	human	PDB	7
53	C type lectin domain family 4 member M		-6.53	Q9H2X3	Pocket1	human	PDB	4
54	Non-structural protein 9	Monomer	-6.44	QHD43415.1	Pocket1	SARS-CoV-2	PDB	15
55	Basigin		-6.18	P35613	Pocket2	human	PDB	7
56	ORF7a protein		-6.06	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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