D3Targets-2019-nCoV

D3Docking

Job Title:title_211029161709

Job File:C34.sdf

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

Molecular Descriptors:Molecular Weight: 300.06
Lipid-Water partition: 2.59
Number of Hydrogen Bond Acceptors: 6
Number of Hydrogen Bond Donors: 3
Number of Rotatable Bonds: 2
Number of Heavy Atoms: 22
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 100.13
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		-11.06	O76074	Pocket1	human	PDB	3
2	Dihydroorotate dehydrogenase		-11.04	Q02127	Pocket1	human	PDB	2
3	RAC-alpha serine/threonine-protein kinase		-10.09	P31749	Pocket1	human	PDB	7
4	Sigma-1 receptor		-10.06	Q99720	Pocket2	human	PDB	5
5	1-phosphatidylinositol 3-phosphate 5-kinase		-9.5	Q9Y2I7	Pocket2	human	PDB	11
6	RAC-beta serine/threonine-protein kinase		-9.44	P31751	Pocket1	human	PDB	3
7	Eukaryotic initiation factor 4A-I		-9.39	P60842	Pocket2	human	PDB	5
8	Tyrosine-protein kinase ABL2		-9.1	P42684	Pocket1	human	PDB	5
9	Elongation factor 1-alpha 1		-9.08	P68104	Pocket1	human	PDB	3
10	Anoctamin-6	Dimer	-8.91	Q4KMQ2	Pocket1	human	Swiss-model	7
11	Anoctamin-6	Monomer	-8.86	Q4KMQ2	Pocket4	human	Swiss-model	3
12	Furin		-8.85	P09958	Pocket1	human	PDB	1
13	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.82	P45983	Pocket1	human	Swiss-model	6
14	Complement Component 5	Dimer	-8.81	P01031	Pocket8	human	PDB	6
15	Heterogeneous nuclear ribonucleoprotein A1		-8.73	P09651	Pocket1	human	PDB	6
16	Glycogen synthase kinase-3 beta		-8.71	P49841	Pocket1	human	PDB	4
17	Caveolin-2		-8.69	P51636	Pocket1	human	Robetta	14
18	Complement Component 5	Monomer	-8.64	P01031	Pocket1	human	PDB	8
19	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.51	P45984	Pocket1	human	Swiss-model	13
20	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.44	P78536	Pocket1	human		3
21	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.36	P53779	Pocket1	human	PDB	9
22	Disintegrin and metalloproteinase domain-containing protein 17		-8.3	P78536	Pocket1	human	Swiss-model	3
23	AP2-associated protein kinase 1		-8.27	Q2M2I8	Pocket1	human	PDB	5
24	Transmembrane protease serine 2		-8.23	O15393	Pocket4	human	Robetta	2
25	Heat shock protein 90		-8.02	P07900	Pocket3	human	PDB	4
26	Cyclophilin A		-7.97	P62937	Pocket1	human	PDB	4
27	Angiotensin converting enzyme 2		-7.95	P59594	Pocket1	human	PDB	9
28	Calnexin		-7.93	P27824	Pocket4	human	Swiss-model	3
29	Complement Component 3		-7.89	P01024	Pocket1	human	PDB	6
30	Cathepsin L		-7.87	P07711	Pocket2	human	PDB	4
31	Plasminogen activator inhibitor 1	Monomer	-7.8	P05121	Pocket5	human	PDB	4
32	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.79	/	Pocket1	human	PDB	10
33	Tyrosine-protein kinase receptor UFO		-7.62	P30530	Pocket1	human	PDB	7
34	Calnexin	+Ca	-7.3	P27823	Pocket4	human		6
35	Basigin		-7.11	P35613	Pocket2	human	PDB	1
36	RAC-gamma serine/threonine-protein kinase		-7.04	Q9Y243	Pocket1	human	PDB	9
37	Guanylate kinase		-6.7	Q16774	Pocket1	human	PDB	9
38	C type lectin domain family 4 member M		-6.35	Q9H2X3	Pocket2	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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