D3Targets-2019-nCoV

D3Docking

Job Title:3m_compounds

Job File:3mcompound.sdf

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

Molecular Descriptors:Molecular Weight: 268.07
Lipid-Water partition: 1.17
Number of Hydrogen Bond Acceptors: 3
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 1
Number of Heavy Atoms: 18
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 41.57
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Dihydroorotate dehydrogenase		-8.85	Q02127	Pocket1	human	PDB	25
2	1-phosphatidylinositol 3-phosphate 5-kinase		-8.61	Q9Y2I7	Pocket2	human	PDB	23
3	RNA-dependent RNA polymerase	+RNA & +Mg	-8.58	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
4	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.34	O76074	Pocket1	human	PDB	33
5	Sigma-1 receptor		-8.3	Q99720	Pocket2	human	PDB	32
6	RAC-alpha serine/threonine-protein kinase		-8.03	P31749	Pocket1	human	PDB	32
7	Elongation factor 1-alpha 1		-7.69	P68104	Pocket5	human	PDB	18
8	Tyrosine-protein kinase ABL2		-7.61	P42684	Pocket1	human	PDB	28
9	Complement Component 5	Monomer	-7.6	P01031	Pocket1	human	PDB	25
10	3C-like proteinase	Monomer	-7.6	QHD43415.1	Pocket2	SARS-CoV-2	PDB	6
11	Spike protein	Open	-7.58	QHD43416.1	Pocket6	SARS-CoV-2	PDB	23
12	ADP ribose phosphatase	Dimer	-7.54	QHD43415.1	Pocket3	SARS-CoV-2	PDB	26
13	ADP ribose phosphatase	Monomer	-7.5	QHD43415.1	Pocket1	SARS-CoV-2	PDB	31
14	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.46	P78536	Pocket1	human		15
15	Spike protein	Closed	-7.4	QHD43416.1	Pocket17	SARS-CoV-2	PDB	17
16	Complement Component 5	Dimer	-7.38	P01031	Pocket1	human	PDB	26
17	Heterogeneous nuclear ribonucleoprotein A1		-7.24	P09651	Pocket2	human	PDB	20
18	Glycogen synthase kinase-3 beta		-7.21	P49841	Pocket1	human	PDB	24
19	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.18	P53779	Pocket1	human	PDB	28
20	Eukaryotic initiation factor 4A-I		-7.1	P60842	Pocket2	human	PDB	36
21	RAC-beta serine/threonine-protein kinase		-7.07	P31751	Pocket1	human	PDB	32
22	Envelope protein	Pentamer	-6.98	P0DTC4	Pocket1	SARS-CoV-2	PDB	38
23	Papain-like proteinase	Trimer	-6.87	QHD43415.1	Pocket1	SARS-CoV-2	PDB	28
24	Nonstructural protein NS8	Dimer	-6.86	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	32
25	Uridylate-specific endoribonuclease	Dimer	-6.84	QHD43415.1	Pocket3	SARS-CoV-2	PDB	33
26	Uridylate-specific endoribonuclease	Monomer	-6.83	QHD43415.1	Pocket1	SARS-CoV-2	PDB	33
27	Spike protein S2 subunit		-6.79	/	Pocket2	SARS-CoV-2	PDB	7
28	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.76	/	Pocket1	human	PDB	29
29	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.76	QHD43423.2	Pocket1	SARS-CoV-2	PDB	40
30	AP2-associated protein kinase 1		-6.73	Q2M2I8	Pocket6	human	PDB	8
31	Angiotensin converting enzyme 2		-6.71	P59594	Pocket1	human	PDB	32
32	Complement Component 3		-6.71	P01024	Pocket1	human	PDB	26
33	3C-like proteinase	Dimer	-6.7	QHD43415.1	Pocket2	SARS-CoV-2	PDB	26
34	Nucleocapsid phosphoprotein	C terminal & Monomer	-6.61	P0DTC9	Pocket1	SARS-CoV-2	PDB	36
35	Heat shock protein 90		-6.58	P07900	Pocket3	human	PDB	27
36	Calnexin	+Ca	-6.54	P27823	Pocket4	human		21
37	2'-O-Methyltransferase		-6.54	P0DTD1	Pocket1	SARS-CoV-2	PDB	30
38	Non-structural protein 7 + Non-structural protein 8	Complex	-6.52	P0DTC1	Pocket2	SARS-CoV-2	PDB	23
39	RNA-dependent RNA polymerase		-6.51	QHD43415.1	Pocket4	SARS-CoV-2	PDB	28
40	Papain-like protease	Monomer	-6.48	QHD43415.1	Pocket5	SARS-CoV-2	PDB	21
41	Tyrosine-protein kinase receptor UFO		-6.46	P30530	Pocket1	human	PDB	25
42	Nonstructural protein NS8	Monomer	-6.44	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	31
43	Plasminogen activator inhibitor 1	Monomer	-6.42	P05121	Pocket3	human	PDB	24
44	Non-structural protein 9	Dimer	-6.32	QHD43415.1	Pocket1	SARS-CoV-2	PDB	20
45	Non-structural protein 9	Monomer	-6.28	QHD43415.1	Pocket1	SARS-CoV-2	PDB	18
46	Furin		-6.26	P09958	Pocket1	human	PDB	41
47	Cyclophilin A		-6.21	P62937	Pocket1	human	PDB	36
48	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.12	P0DTC9	Pocket7	SARS-CoV-2	PDB	18
49	Non-structural protein 10		-6.06	P0DTC1	Pocket1	SARS-CoV-2	PDB	38
50	Cathepsin L		-6.04	P07711	Pocket1	human	PDB	26
51	Basigin		-6.01	P35613	Pocket1	human	PDB	10
52	RAC-gamma serine/threonine-protein kinase		-5.94	Q9Y243	Pocket1	human	PDB	28
53	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.51	QHD43423.2	Pocket1	SARS-CoV-2	PDB	36
54	Guanylate kinase		-5.5	Q16774	Pocket1	human	PDB	34
55	C type lectin domain family 4 member M		-5.42	Q9H2X3	Pocket1	human	PDB	29
56	ORF7a protein		-5.18	P0DTC7	Pocket1	SARS-CoV-2	PDB	34

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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