D3Targets-2019-nCoV

D3Docking

Job Title:title_210923181344

Job File:C19.sdf

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

Molecular Descriptors:Molecular Weight: 272.07
Lipid-Water partition: 2.51
Number of Hydrogen Bond Acceptors: 5
Number of Hydrogen Bond Donors: 3
Number of Rotatable Bonds: 1
Number of Heavy Atoms: 20
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 2
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	1-phosphatidylinositol 3-phosphate 5-kinase		-11.28	Q9Y2I7	Pocket3	human	PDB	1
2	cGMP-specific 3',5'-cyclic phosphodiesterase		-11.22	O76074	Pocket1	human	PDB	3
3	Dihydroorotate dehydrogenase		-11	Q02127	Pocket1	human	PDB	2
4	RAC-alpha serine/threonine-protein kinase		-10.3	P31749	Pocket1	human	PDB	5
5	Sigma-1 receptor		-10.17	Q99720	Pocket2	human	PDB	5
6	Tyrosine-protein kinase ABL2		-9.94	P42684	Pocket1	human	PDB	1
7	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.68	P45984	Pocket1	human	Swiss-model	2
8	RAC-beta serine/threonine-protein kinase		-9.39	P31751	Pocket1	human	PDB	3
9	Elongation factor 1-alpha 1		-9.31	P68104	Pocket3	human	PDB	2
10	Complement Component 5	Monomer	-9.27	P01031	Pocket1	human	PDB	4
11	Eukaryotic initiation factor 4A-I		-9.25	P60842	Pocket2	human	PDB	5
12	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.19	P45983	Pocket1	human	Swiss-model	2
13	Caveolin-2		-9.16	P51636	Pocket1	human	Robetta	7
14	Heterogeneous nuclear ribonucleoprotein A1		-9.08	P09651	Pocket2	human	PDB	1
15	Anoctamin-6	Monomer	-9.01	Q4KMQ2	Pocket5	human	Swiss-model	6
16	Anoctamin-6	Dimer	-8.99	Q4KMQ2	Pocket3	human	Swiss-model	3
17	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.91	P78536	Pocket1	human		2
18	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.9	P53779	Pocket1	human	PDB	7
19	Furin		-8.86	P09958	Pocket1	human	PDB	1
20	Complement Component 5	Dimer	-8.81	P01031	Pocket8	human	PDB	6
21	Disintegrin and metalloproteinase domain-containing protein 17		-8.8	P78536	Pocket1	human	Swiss-model	2
22	Complement Component 3		-8.77	P01024	Pocket1	human	PDB	2
23	Glycogen synthase kinase-3 beta		-8.72	P49841	Pocket1	human	PDB	4
24	AP2-associated protein kinase 1		-8.69	Q2M2I8	Pocket1	human	PDB	2
25	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.45	/	Pocket1	human	PDB	5
26	Angiotensin converting enzyme 2		-8.39	P59594	Pocket1	human	PDB	5
27	Tyrosine-protein kinase receptor UFO		-8.24	P30530	Pocket1	human	PDB	1
28	Cyclophilin A		-8.19	P62937	Pocket1	human	PDB	3
29	Transmembrane protease serine 2		-8.09	O15393	Pocket1	human	Robetta	8
30	Calnexin		-8.08	P27824	Pocket4	human	Swiss-model	2
31	Cathepsin L		-8.04	P07711	Pocket2	human	PDB	2
32	Plasminogen activator inhibitor 1	Monomer	-7.91	P05121	Pocket2	human	PDB	2
33	RAC-gamma serine/threonine-protein kinase		-7.91	Q9Y243	Pocket1	human	PDB	1
34	Heat shock protein 90		-7.9	P07900	Pocket3	human	PDB	7
35	Calnexin	+Ca	-7.89	P27823	Pocket4	human		2
36	Guanylate kinase		-7.24	Q16774	Pocket1	human	PDB	4
37	C type lectin domain family 4 member M		-7.08	Q9H2X3	Pocket2	human	PDB	2
38	Basigin		-6.67	P35613	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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