D3Targets-2019-nCoV

D3Docking

Job Title:title_210923181511

Job File:C26.sdf

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

Molecular Descriptors:Molecular Weight: 360.08
Lipid-Water partition: 1.76
Number of Hydrogen Bond Acceptors: 7
Number of Hydrogen Bond Donors: 5
Number of Rotatable Bonds: 6
Number of Heavy Atoms: 26
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 144.52
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Dihydroorotate dehydrogenase		-10.57	Q02127	Pocket1	human	PDB	4
2	cGMP-specific 3',5'-cyclic phosphodiesterase		-10.48	O76074	Pocket1	human	PDB	8
3	Sigma-1 receptor		-10.2	Q99720	Pocket2	human	PDB	5
4	1-phosphatidylinositol 3-phosphate 5-kinase		-10.2	Q9Y2I7	Pocket2	human	PDB	7
5	Eukaryotic initiation factor 4A-I		-9.9	P60842	Pocket3	human	PDB	1
6	Elongation factor 1-alpha 1		-9.85	P68104	Pocket1	human	PDB	1
7	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.72	P45984	Pocket1	human	Swiss-model	2
8	Complement Component 5	Dimer	-9.61	P01031	Pocket1	human	PDB	2
9	Complement Component 5	Monomer	-9.57	P01031	Pocket1	human	PDB	2
10	RAC-alpha serine/threonine-protein kinase		-9.55	P31749	Pocket1	human	PDB	10
11	Anoctamin-6	Monomer	-9.53	Q4KMQ2	Pocket5	human	Swiss-model	4
12	Anoctamin-6	Dimer	-9.3	Q4KMQ2	Pocket3	human	Swiss-model	2
13	Tyrosine-protein kinase ABL2		-9.28	P42684	Pocket1	human	PDB	4
14	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.28	P45983	Pocket1	human	Swiss-model	2
15	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.26	P53779	Pocket1	human	PDB	3
16	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.86	P78536	Pocket1	human		2
17	Disintegrin and metalloproteinase domain-containing protein 17		-8.81	P78536	Pocket1	human	Swiss-model	2
18	Cyclophilin A		-8.8	P62937	Pocket1	human	PDB	3
19	Glycogen synthase kinase-3 beta		-8.67	P49841	Pocket1	human	PDB	5
20	Transmembrane protease serine 2		-8.6	O15393	Pocket2	human	Robetta	2
21	Caveolin-2		-8.49	P51636	Pocket1	human	Robetta	17
22	Complement Component 3		-8.45	P01024	Pocket2	human	PDB	3
23	RAC-beta serine/threonine-protein kinase		-8.43	P31751	Pocket1	human	PDB	5
24	Plasminogen activator inhibitor 1	Monomer	-8.32	P05121	Pocket3	human	PDB	1
25	Heterogeneous nuclear ribonucleoprotein A1		-8.27	P09651	Pocket2	human	PDB	3
26	Furin		-8.24	P09958	Pocket1	human	PDB	6
27	Tyrosine-protein kinase receptor UFO		-8.16	P30530	Pocket2	human	PDB	3
28	Heat shock protein 90		-8.12	P07900	Pocket3	human	PDB	4
29	AP2-associated protein kinase 1		-8.09	Q2M2I8	Pocket1	human	PDB	6
30	Angiotensin converting enzyme 2		-7.94	P59594	Pocket2	human	PDB	1
31	RAC-gamma serine/threonine-protein kinase		-7.75	Q9Y243	Pocket1	human	PDB	2
32	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.6	/	Pocket1	human	PDB	16
33	Calnexin		-7.5	P27824	Pocket4	human	Swiss-model	3
34	Cathepsin L		-7.31	P07711	Pocket1	human	PDB	3
35	Calnexin	+Ca	-7.19	P27823	Pocket4	human		6
36	Basigin		-7.07	P35613	Pocket2	human	PDB	2
37	C type lectin domain family 4 member M		-6.93	Q9H2X3	Pocket1	human	PDB	4
38	Guanylate kinase		-6.78	Q16774	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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