D3Targets-2019-nCoV

D3Docking

Job Title:title_211029144832

Job File:C7.sdf

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

Molecular Descriptors:Molecular Weight: 192.06
Lipid-Water partition: -2.32
Number of Hydrogen Bond Acceptors: 5
Number of Hydrogen Bond Donors: 5
Number of Rotatable Bonds: 1
Number of Heavy Atoms: 13
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 118.22
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Eukaryotic initiation factor 4A-I		-8.42	P60842	Pocket2	human	PDB	12
2	Dihydroorotate dehydrogenase		-8.26	Q02127	Pocket1	human	PDB	34
3	cGMP-specific 3',5'-cyclic phosphodiesterase		-7.9	O76074	Pocket1	human	PDB	40
4	Anoctamin-6	Dimer	-7.9	Q4KMQ2	Pocket7	human	Swiss-model	7
5	1-phosphatidylinositol 3-phosphate 5-kinase		-7.43	Q9Y2I7	Pocket3	human	PDB	40
6	Anoctamin-6	Monomer	-7.22	Q4KMQ2	Pocket16	human	Swiss-model	1
7	Furin		-7.21	P09958	Pocket1	human	PDB	18
8	Sigma-1 receptor		-7.2	Q99720	Pocket2	human	PDB	51
9	Complement Component 3		-7.19	P01024	Pocket15	human	PDB	4
10	Complement Component 5	Dimer	-7.12	P01031	Pocket1	human	PDB	29
11	Complement Component 5	Monomer	-7.11	P01031	Pocket1	human	PDB	35
12	Transmembrane protease serine 2		-7.1	O15393	Pocket4	human	Robetta	6
13	AP2-associated protein kinase 1		-7.04	Q2M2I8	Pocket4	human	PDB	6
14	RAC-alpha serine/threonine-protein kinase		-6.91	P31749	Pocket1	human	PDB	49
15	Angiotensin converting enzyme 2		-6.78	P59594	Pocket1	human	PDB	30
16	RAC-beta serine/threonine-protein kinase		-6.75	P31751	Pocket8	human	PDB	1
17	Heterogeneous nuclear ribonucleoprotein A1		-6.57	P09651	Pocket4	human	PDB	3
18	Calnexin		-6.53	P27824	Pocket4	human	Swiss-model	27
19	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.49	P45983	Pocket2	human	Swiss-model	6
20	Plasminogen activator inhibitor 1	Monomer	-6.48	P05121	Pocket5	human	PDB	22
21	Elongation factor 1-alpha 1		-6.48	P68104	Pocket3	human	PDB	43
22	Tyrosine-protein kinase ABL2		-6.42	P42684	Pocket2	human	PDB	42
23	Cyclophilin A		-6.37	P62937	Pocket1	human	PDB	31
24	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.36	P53779	Pocket1	human	PDB	45
25	Caveolin-2		-6.28	P51636	Pocket1	human	Robetta	48
26	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.27	/	Pocket5	human	PDB	17
27	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.27	P78536	Pocket1	human		47
28	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-6.25	P45984	Pocket1	human	Swiss-model	61
29	Disintegrin and metalloproteinase domain-containing protein 17		-6.22	P78536	Pocket1	human	Swiss-model	49
30	Calnexin	+Ca	-6.16	P27823	Pocket4	human		37
31	Heat shock protein 90		-6.07	P07900	Pocket2	human	PDB	4
32	RAC-gamma serine/threonine-protein kinase		-6.06	Q9Y243	Pocket1	human	PDB	25
33	Glycogen synthase kinase-3 beta		-5.96	P49841	Pocket4	human	PDB	30
34	Tyrosine-protein kinase receptor UFO		-5.83	P30530	Pocket2	human	PDB	41
35	Cathepsin L		-5.58	P07711	Pocket1	human	PDB	37
36	Basigin		-5.43	P35613	Pocket1	human	PDB	33
37	Guanylate kinase		-5.39	Q16774	Pocket1	human	PDB	38
38	C type lectin domain family 4 member M		-5.12	Q9H2X3	Pocket1	human	PDB	37

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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