D3Targets-2019-nCoV

D3Docking

Job Title:3f_compounds

Job File:3fcompound.sdf

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

Molecular Descriptors:Molecular Weight: 325.12
Lipid-Water partition: 2.52
Number of Hydrogen Bond Acceptors: 3
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 2
Number of Heavy Atoms: 23
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 35.58
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Sigma-1 receptor		-10.6	Q99720	Pocket2	human	PDB	2
2	Dihydroorotate dehydrogenase		-10.36	Q02127	Pocket1	human	PDB	6
3	1-phosphatidylinositol 3-phosphate 5-kinase		-10.11	Q9Y2I7	Pocket2	human	PDB	7
4	cGMP-specific 3',5'-cyclic phosphodiesterase		-9.6	O76074	Pocket1	human	PDB	19
5	RAC-alpha serine/threonine-protein kinase		-9.15	P31749	Pocket1	human	PDB	14
6	ADP ribose phosphatase	Monomer	-9.02	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
7	ADP ribose phosphatase	Dimer	-9.01	QHD43415.1	Pocket2	SARS-CoV-2	PDB	5
8	Eukaryotic initiation factor 4A-I		-8.88	P60842	Pocket3	human	PDB	3
9	RNA-dependent RNA polymerase	+RNA & +Mg	-8.83	QHD43415.1	Pocket6	SARS-CoV-2	PDB	11
10	Complement Component 5	Monomer	-8.69	P01031	Pocket1	human	PDB	8
11	Tyrosine-protein kinase ABL2		-8.66	P42684	Pocket2	human	PDB	3
12	Elongation factor 1-alpha 1		-8.61	P68104	Pocket1	human	PDB	7
13	Glycogen synthase kinase-3 beta		-8.59	P49841	Pocket1	human	PDB	6
14	Nonstructural protein NS8	Dimer	-8.45	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	6
15	Complement Component 5	Dimer	-8.41	P01031	Pocket1	human	PDB	8
16	Uridylate-specific endoribonuclease	Monomer	-8.4	QHD43415.1	Pocket1	SARS-CoV-2	PDB	8
17	Uridylate-specific endoribonuclease	Dimer	-8.4	QHD43415.1	Pocket2	SARS-CoV-2	PDB	9
18	RAC-beta serine/threonine-protein kinase		-8.34	P31751	Pocket1	human	PDB	6
19	Spike protein	Open	-8.29	QHD43416.1	Pocket6	SARS-CoV-2	PDB	5
20	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.21	P78536	Pocket1	human		6
21	Spike protein	Closed	-8.18	QHD43416.1	Pocket1	SARS-CoV-2	PDB	9
22	Envelope protein	Pentamer	-8.16	P0DTC4	Pocket1	SARS-CoV-2	PDB	13
23	Papain-like proteinase	Trimer	-8.15	QHD43415.1	Pocket3	SARS-CoV-2	PDB	7
24	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.12	P53779	Pocket1	human	PDB	10
25	3C-like proteinase	Dimer	-7.99	QHD43415.1	Pocket1	SARS-CoV-2	PDB	9
26	Heterogeneous nuclear ribonucleoprotein A1		-7.9	P09651	Pocket1	human	PDB	15
27	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.82	/	Pocket1	human	PDB	10
28	Nucleocapsid phosphoprotein	C terminal & Monomer	-7.81	P0DTC9	Pocket1	SARS-CoV-2	PDB	17
29	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.79	QHD43423.2	Pocket1	SARS-CoV-2	PDB	17
30	Angiotensin converting enzyme 2		-7.78	P59594	Pocket1	human	PDB	12
31	Tyrosine-protein kinase receptor UFO		-7.66	P30530	Pocket1	human	PDB	7
32	Non-structural protein 6		-7.64	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	4
33	Furin		-7.57	P09958	Pocket1	human	PDB	14
34	Non-structural protein 7 + Non-structural protein 8	Complex	-7.57	P0DTC1	Pocket2	SARS-CoV-2	PDB	4
35	2'-O-Methyltransferase		-7.57	P0DTD1	Pocket1	SARS-CoV-2	PDB	8
36	RNA-dependent RNA polymerase		-7.46	QHD43415.1	Pocket3	SARS-CoV-2	PDB	8
37	RAC-gamma serine/threonine-protein kinase		-7.45	Q9Y243	Pocket1	human	PDB	3
38	Cyclophilin A		-7.4	P62937	Pocket1	human	PDB	7
39	Complement Component 3		-7.39	P01024	Pocket1	human	PDB	11
40	Plasminogen activator inhibitor 1	Monomer	-7.33	P05121	Pocket5	human	PDB	6
41	Cathepsin L		-7.32	P07711	Pocket2	human	PDB	6
42	3C-like proteinase	Monomer	-7.29	QHD43415.1	Pocket2	SARS-CoV-2	PDB	8
43	AP2-associated protein kinase 1		-7.25	Q2M2I8	Pocket6	human	PDB	3
44	Spike protein S2 subunit		-7.21	/	Pocket1	SARS-CoV-2	PDB	12
45	Non-structural protein 9	Dimer	-7.2	QHD43415.1	Pocket4	SARS-CoV-2	PDB	1
46	Heat shock protein 90		-7.02	P07900	Pocket3	human	PDB	23
47	Calnexin	+Ca	-7.01	P27823	Pocket4	human		9
48	Non-structural protein 10		-7.01	P0DTC1	Pocket1	SARS-CoV-2	PDB	13
49	Papain-like protease	Monomer	-6.91	QHD43415.1	Pocket5	SARS-CoV-2	PDB	12
50	Nonstructural protein NS8	Monomer	-6.86	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	23
51	Guanylate kinase		-6.76	Q16774	Pocket1	human	PDB	7
52	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.74	P0DTC9	Pocket4	SARS-CoV-2	PDB	14
53	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.53	QHD43423.2	Pocket3	SARS-CoV-2	PDB	14
54	Non-structural protein 9	Monomer	-6.43	QHD43415.1	Pocket1	SARS-CoV-2	PDB	15
55	C type lectin domain family 4 member M		-6.27	Q9H2X3	Pocket1	human	PDB	6
56	ORF7a protein		-5.91	P0DTC7	Pocket1	SARS-CoV-2	PDB	15
57	Basigin		-5.85	P35613	Pocket1	human	PDB	15

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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