D3Targets-2019-nCoV

D3Docking

Job Title:title_211029161740

Job File:C35.sdf

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

Molecular Descriptors:Molecular Weight: 596.17
Lipid-Water partition: -1.46
Number of Hydrogen Bond Acceptors: 15
Number of Hydrogen Bond Donors: 9
Number of Rotatable Bonds: 6
Number of Heavy Atoms: 42
Number of Aliphatic Rings of a Molecular: 3
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 245.29
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	cGMP-specific 3',5'-cyclic phosphodiesterase		-16.59	O76074	Pocket1	human	PDB	1
2	RAC-alpha serine/threonine-protein kinase		-14.47	P31749	Pocket1	human	PDB	1
3	Dihydroorotate dehydrogenase		-14.09	Q02127	Pocket1	human	PDB	1
4	1-phosphatidylinositol 3-phosphate 5-kinase		-14.02	Q9Y2I7	Pocket2	human	PDB	1
5	Complement Component 5	Monomer	-13.1	P01031	Pocket1	human	PDB	1
6	Eukaryotic initiation factor 4A-I		-13.02	P60842	Pocket2	human	PDB	1
7	RAC-beta serine/threonine-protein kinase		-12.76	P31751	Pocket1	human	PDB	1
8	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-12.46	P53779	Pocket1	human	PDB	1
9	Anoctamin-6	Monomer	-12.38	Q4KMQ2	Pocket2	human	Swiss-model	1
10	Anoctamin-6	Dimer	-12.32	Q4KMQ2	Pocket1	human	Swiss-model	1
11	Angiotensin converting enzyme 2		-12.12	P59594	Pocket1	human	PDB	1
12	Furin		-11.89	P09958	Pocket1	human	PDB	1
13	Elongation factor 1-alpha 1		-11.85	P68104	Pocket2	human	PDB	1
14	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-11.83	/	Pocket1	human	PDB	1
15	Disintegrin and metalloproteinase domain-containing protein 17		-11.73	P78536	Pocket1	human	Swiss-model	1
16	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-11.64	P78536	Pocket1	human		1
17	Heat shock protein 90		-11.53	P07900	Pocket3	human	PDB	1
18	Complement Component 3		-11.42	P01024	Pocket1	human	PDB	1
19	Transmembrane protease serine 2		-11.41	O15393	Pocket1	human	Robetta	1
20	Complement Component 5	Dimer	-11.33	P01031	Pocket8	human	PDB	1
21	Caveolin-2		-11.22	P51636	Pocket1	human	Robetta	1
22	Heterogeneous nuclear ribonucleoprotein A1		-11.14	P09651	Pocket1	human	PDB	1
23	Glycogen synthase kinase-3 beta		-11.1	P49841	Pocket1	human	PDB	1
24	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-11.06	P45983	Pocket1	human	Swiss-model	1
25	Cathepsin L		-10.94	P07711	Pocket2	human	PDB	1
26	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-10.83	P45984	Pocket1	human	Swiss-model	1
27	Tyrosine-protein kinase ABL2		-10.81	P42684	Pocket2	human	PDB	1
28	Cyclophilin A		-10.75	P62937	Pocket1	human	PDB	1
29	AP2-associated protein kinase 1		-10.65	Q2M2I8	Pocket8	human	PDB	1
30	Tyrosine-protein kinase receptor UFO		-10.64	P30530	Pocket1	human	PDB	1
31	Guanylate kinase		-10.46	Q16774	Pocket1	human	PDB	1
32	Calnexin		-10.35	P27824	Pocket2	human	Swiss-model	1
33	Calnexin	+Ca	-10.28	P27823	Pocket2	human		1
34	Plasminogen activator inhibitor 1	Monomer	-10.03	P05121	Pocket3	human	PDB	1
35	Sigma-1 receptor		-9.52	Q99720	Pocket1	human	PDB	1
36	Basigin		-9.14	P35613	Pocket2	human	PDB	1
37	C type lectin domain family 4 member M		-8.87	Q9H2X3	Pocket1	human	PDB	1
38	RAC-gamma serine/threonine-protein kinase		-8.78	Q9Y243	Pocket1	human	PDB	1

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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