D3Targets-2019-nCoV

D3Docking

Job Title:title_210923181626

Job File:C31.sdf

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

Molecular Descriptors:Molecular Weight: 354.1
Lipid-Water partition: -0.65
Number of Hydrogen Bond Acceptors: 8
Number of Hydrogen Bond Donors: 6
Number of Rotatable Bonds: 4
Number of Heavy Atoms: 25
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 164.75
Druglikeness: Good

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Dihydroorotate dehydrogenase		-11.53	Q02127	Pocket1	human	PDB	2
2	cGMP-specific 3',5'-cyclic phosphodiesterase		-11.1	O76074	Pocket1	human	PDB	3
3	Anoctamin-6	Dimer	-10.31	Q4KMQ2	Pocket7	human	Swiss-model	1
4	Eukaryotic initiation factor 4A-I		-10.18	P60842	Pocket2	human	PDB	1
5	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-10.1	P45984	Pocket1	human	Swiss-model	1
6	Tyrosine-protein kinase ABL2		-10.04	P42684	Pocket1	human	PDB	1
7	RAC-alpha serine/threonine-protein kinase		-9.99	P31749	Pocket1	human	PDB	8
8	Anoctamin-6	Monomer	-9.91	Q4KMQ2	Pocket5	human	Swiss-model	2
9	Sigma-1 receptor		-9.9	Q99720	Pocket2	human	PDB	5
10	1-phosphatidylinositol 3-phosphate 5-kinase		-9.89	Q9Y2I7	Pocket2	human	PDB	8
11	Elongation factor 1-alpha 1		-9.66	P68104	Pocket1	human	PDB	1
12	Complement Component 5	Monomer	-9.53	P01031	Pocket1	human	PDB	2
13	RAC-beta serine/threonine-protein kinase		-9.48	P31751	Pocket1	human	PDB	3
14	Complement Component 5	Dimer	-9.41	P01031	Pocket8	human	PDB	2
15	Heat shock protein 90		-9.29	P07900	Pocket3	human	PDB	1
16	Glycogen synthase kinase-3 beta		-9.25	P49841	Pocket1	human	PDB	3
17	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-9.23	P78536	Pocket1	human		1
18	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.12	P53779	Pocket1	human	PDB	5
19	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.09	P45983	Pocket1	human	Swiss-model	2
20	Angiotensin converting enzyme 2		-9.09	P59594	Pocket1	human	PDB	3
21	Heterogeneous nuclear ribonucleoprotein A1		-9.06	P09651	Pocket1	human	PDB	3
22	Furin		-9	P09958	Pocket1	human	PDB	1
23	Disintegrin and metalloproteinase domain-containing protein 17		-8.94	P78536	Pocket1	human	Swiss-model	2
24	Cyclophilin A		-8.91	P62937	Pocket1	human	PDB	3
25	Caveolin-2		-8.76	P51636	Pocket1	human	Robetta	13
26	Complement Component 3		-8.73	P01024	Pocket23	human	PDB	1
27	Transmembrane protease serine 2		-8.56	O15393	Pocket1	human	Robetta	3
28	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.35	/	Pocket1	human	PDB	5
29	AP2-associated protein kinase 1		-8.35	Q2M2I8	Pocket5	human	PDB	2
30	RAC-gamma serine/threonine-protein kinase		-8.28	Q9Y243	Pocket1	human	PDB	1
31	Cathepsin L		-8.23	P07711	Pocket2	human	PDB	2
32	Plasminogen activator inhibitor 1	Monomer	-8.2	P05121	Pocket8	human	PDB	1
33	Calnexin		-7.96	P27824	Pocket5	human	Swiss-model	2
34	Tyrosine-protein kinase receptor UFO		-7.75	P30530	Pocket1	human	PDB	7
35	C type lectin domain family 4 member M		-7.56	Q9H2X3	Pocket2	human	PDB	1
36	Calnexin	+Ca	-7.31	P27823	Pocket2	human		2
37	Guanylate kinase		-7.16	Q16774	Pocket1	human	PDB	4
38	Basigin		-6.84	P35613	Pocket2	human	PDB	4

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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