D3Targets-2019-nCoV

D3Docking

Job Title:title_211029154621

Job File:C13.sdf

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

Molecular Descriptors:Molecular Weight: 457.16
Lipid-Water partition: -3.11
Number of Hydrogen Bond Acceptors: 12
Number of Hydrogen Bond Donors: 7
Number of Rotatable Bonds: 7
Number of Heavy Atoms: 32
Number of Aliphatic Rings of a Molecular: 2
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 202.32
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	cGMP-specific 3',5'-cyclic phosphodiesterase		-11.53	O76074	Pocket1	human	PDB	2
2	Sigma-1 receptor		-11.24	Q99720	Pocket2	human	PDB	1
3	Dihydroorotate dehydrogenase		-11.2	Q02127	Pocket1	human	PDB	2
4	RAC-alpha serine/threonine-protein kinase		-10.98	P31749	Pocket1	human	PDB	3
5	Eukaryotic initiation factor 4A-I		-10.74	P60842	Pocket2	human	PDB	1
6	Anoctamin-6	Monomer	-10.33	Q4KMQ2	Pocket4	human	Swiss-model	1
7	1-phosphatidylinositol 3-phosphate 5-kinase		-10.29	Q9Y2I7	Pocket2	human	PDB	7
8	Anoctamin-6	Dimer	-10.1	Q4KMQ2	Pocket4	human	Swiss-model	1
9	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-10.07	P53779	Pocket1	human	PDB	1
10	Caveolin-2		-9.92	P51636	Pocket1	human	Robetta	1
11	Cyclophilin A		-9.73	P62937	Pocket1	human	PDB	1
12	Complement Component 5	Dimer	-9.72	P01031	Pocket8	human	PDB	2
13	Tyrosine-protein kinase ABL2		-9.6	P42684	Pocket1	human	PDB	3
14	Furin		-9.46	P09958	Pocket1	human	PDB	1
15	Glycogen synthase kinase-3 beta		-9.41	P49841	Pocket1	human	PDB	3
16	Complement Component 5	Monomer	-9.32	P01031	Pocket1	human	PDB	4
17	Heterogeneous nuclear ribonucleoprotein A1		-9.27	P09651	Pocket1	human	PDB	2
18	AP2-associated protein kinase 1		-9.24	Q2M2I8	Pocket5	human	PDB	1
19	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.11	P45984	Pocket1	human	Swiss-model	5
20	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.04	P45983	Pocket1	human	Swiss-model	2
21	Heat shock protein 90		-8.98	P07900	Pocket3	human	PDB	2
22	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.97	/	Pocket1	human	PDB	2
23	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.92	P78536	Pocket1	human		2
24	Complement Component 3		-8.84	P01024	Pocket2	human	PDB	2
25	Elongation factor 1-alpha 1		-8.81	P68104	Pocket1	human	PDB	4
26	Transmembrane protease serine 2		-8.81	O15393	Pocket3	human	Robetta	1
27	Disintegrin and metalloproteinase domain-containing protein 17		-8.8	P78536	Pocket1	human	Swiss-model	2
28	RAC-beta serine/threonine-protein kinase		-8.53	P31751	Pocket1	human	PDB	5
29	Tyrosine-protein kinase receptor UFO		-8.4	P30530	Pocket1	human	PDB	1
30	Guanylate kinase		-8.37	Q16774	Pocket1	human	PDB	1
31	Plasminogen activator inhibitor 1	Monomer	-8.35	P05121	Pocket3	human	PDB	1
32	Angiotensin converting enzyme 2		-8.24	P59594	Pocket1	human	PDB	8
33	RAC-gamma serine/threonine-protein kinase		-7.93	Q9Y243	Pocket1	human	PDB	1
34	Cathepsin L		-7.91	P07711	Pocket1	human	PDB	2
35	Calnexin		-7.59	P27824	Pocket4	human	Swiss-model	3
36	Calnexin	+Ca	-7.33	P27823	Pocket2	human		2
37	Basigin		-7.26	P35613	Pocket1	human	PDB	1
38	C type lectin domain family 4 member M		-7.21	Q9H2X3	Pocket1	human	PDB	2

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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