D3Targets-2019-nCoV

D3Docking

Job Title:title_211029161550

Job File:C28.sdf

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

Molecular Descriptors:Molecular Weight: 330.24
Lipid-Water partition: 3.02
Number of Hydrogen Bond Acceptors: 4
Number of Hydrogen Bond Donors: 4
Number of Rotatable Bonds: 15
Number of Heavy Atoms: 23
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 97.99
Druglikeness: Good

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Dihydroorotate dehydrogenase		-8.13	Q02127	Pocket1	human	PDB	37
2	Sigma-1 receptor		-8.08	Q99720	Pocket2	human	PDB	35
3	Anoctamin-6	Dimer	-7.9	Q4KMQ2	Pocket6	human	Swiss-model	8
4	1-phosphatidylinositol 3-phosphate 5-kinase		-7.77	Q9Y2I7	Pocket6	human	PDB	26
5	Anoctamin-6	Monomer	-7.69	Q4KMQ2	Pocket6	human	Swiss-model	9
6	Tyrosine-protein kinase ABL2		-7.47	P42684	Pocket1	human	PDB	28
7	Elongation factor 1-alpha 1		-7.39	P68104	Pocket5	human	PDB	27
8	cGMP-specific 3',5'-cyclic phosphodiesterase		-7.32	O76074	Pocket1	human	PDB	51
9	RAC-alpha serine/threonine-protein kinase		-7.26	P31749	Pocket1	human	PDB	43
10	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-6.77	P45984	Pocket1	human	Swiss-model	44
11	Plasminogen activator inhibitor 1	Monomer	-6.76	P05121	Pocket7	human	PDB	7
12	Caveolin-2		-6.75	P51636	Pocket1	human	Robetta	43
13	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.59	P45983	Pocket1	human	Swiss-model	47
14	Complement Component 5	Monomer	-6.57	P01031	Pocket8	human	PDB	7
15	Complement Component 5	Dimer	-6.54	P01031	Pocket1	human	PDB	44
16	Cyclophilin A		-6.51	P62937	Pocket1	human	PDB	25
17	Eukaryotic initiation factor 4A-I		-6.48	P60842	Pocket3	human	PDB	41
18	Furin		-6.27	P09958	Pocket3	human	PDB	24
19	Heat shock protein 90		-6.24	P07900	Pocket3	human	PDB	41
20	Complement Component 3		-6.24	P01024	Pocket8	human	PDB	46
21	AP2-associated protein kinase 1		-6.17	Q2M2I8	Pocket8	human	PDB	30
22	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.16	P53779	Pocket1	human	PDB	51
23	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.11	P78536	Pocket1	human		53
24	Transmembrane protease serine 2		-6.09	O15393	Pocket6	human	Robetta	34
25	Glycogen synthase kinase-3 beta		-6.03	P49841	Pocket1	human	PDB	49
26	Angiotensin converting enzyme 2		-5.95	P59594	Pocket1	human	PDB	55
27	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-5.92	/	Pocket1	human	PDB	56
28	RAC-beta serine/threonine-protein kinase		-5.9	P31751	Pocket1	human	PDB	63
29	Tyrosine-protein kinase receptor UFO		-5.85	P30530	Pocket1	human	PDB	43
30	Heterogeneous nuclear ribonucleoprotein A1		-5.85	P09651	Pocket1	human	PDB	65
31	Calnexin		-5.75	P27824	Pocket4	human	Swiss-model	62
32	Disintegrin and metalloproteinase domain-containing protein 17		-5.73	P78536	Pocket1	human	Swiss-model	64
33	Cathepsin L		-5.7	P07711	Pocket2	human	PDB	43
34	RAC-gamma serine/threonine-protein kinase		-5.44	Q9Y243	Pocket1	human	PDB	49
35	Calnexin	+Ca	-5.24	P27823	Pocket4	human		72
36	Guanylate kinase		-5.06	Q16774	Pocket1	human	PDB	49
37	C type lectin domain family 4 member M		-4.93	Q9H2X3	Pocket1	human	PDB	44
38	Basigin		-4.81	P35613	Pocket2	human	PDB	63

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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