D3Targets-2019-nCoV

D3Docking

Job Title:title_211029101601

Job File:C4_Baicalin.sdf

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

Molecular Descriptors:Molecular Weight: 446.08
Lipid-Water partition: 0.14
Number of Hydrogen Bond Acceptors: 10
Number of Hydrogen Bond Donors: 6
Number of Rotatable Bonds: 4
Number of Heavy Atoms: 32
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 187.12
Druglikeness: Good

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	cGMP-specific 3',5'-cyclic phosphodiesterase		-13.81	O76074	Pocket1	human	PDB	1
2	Dihydroorotate dehydrogenase		-12.59	Q02127	Pocket1	human	PDB	1
3	Eukaryotic initiation factor 4A-I		-12.17	P60842	Pocket2	human	PDB	1
4	RAC-alpha serine/threonine-protein kinase		-12.01	P31749	Pocket1	human	PDB	1
5	1-phosphatidylinositol 3-phosphate 5-kinase		-11.91	Q9Y2I7	Pocket2	human	PDB	1
6	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-11.78	P53779	Pocket1	human	PDB	1
7	Anoctamin-6	Dimer	-11.22	Q4KMQ2	Pocket1	human	Swiss-model	1
8	Complement Component 5	Monomer	-10.84	P01031	Pocket1	human	PDB	1
9	Anoctamin-6	Monomer	-10.83	Q4KMQ2	Pocket5	human	Swiss-model	1
10	Complement Component 5	Dimer	-10.82	P01031	Pocket1	human	PDB	1
11	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-10.8	P45984	Pocket1	human	Swiss-model	1
12	Tyrosine-protein kinase ABL2		-10.76	P42684	Pocket1	human	PDB	1
13	Elongation factor 1-alpha 1		-10.74	P68104	Pocket3	human	PDB	1
14	Caveolin-2		-10.6	P51636	Pocket1	human	Robetta	1
15	Glycogen synthase kinase-3 beta		-10.49	P49841	Pocket1	human	PDB	1
16	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-10.26	/	Pocket1	human	PDB	1
17	Heterogeneous nuclear ribonucleoprotein A1		-10.25	P09651	Pocket1	human	PDB	1
18	Angiotensin converting enzyme 2		-10.19	P59594	Pocket1	human	PDB	1
19	RAC-beta serine/threonine-protein kinase		-10.09	P31751	Pocket1	human	PDB	2
20	Sigma-1 receptor		-10.06	Q99720	Pocket2	human	PDB	5
21	Furin		-9.94	P09958	Pocket1	human	PDB	1
22	Complement Component 3		-9.83	P01024	Pocket1	human	PDB	1
23	Cyclophilin A		-9.81	P62937	Pocket1	human	PDB	1
24	Transmembrane protease serine 2		-9.81	O15393	Pocket1	human	Robetta	1
25	Tyrosine-protein kinase receptor UFO		-9.79	P30530	Pocket1	human	PDB	1
26	Cathepsin L		-9.71	P07711	Pocket2	human	PDB	1
27	AP2-associated protein kinase 1		-9.69	Q2M2I8	Pocket1	human	PDB	1
28	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.67	P45983	Pocket1	human	Swiss-model	2
29	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-9.45	P78536	Pocket1	human		1
30	Heat shock protein 90		-9.38	P07900	Pocket3	human	PDB	1
31	Disintegrin and metalloproteinase domain-containing protein 17		-9.33	P78536	Pocket1	human	Swiss-model	1
32	Guanylate kinase		-9.01	Q16774	Pocket1	human	PDB	1
33	Plasminogen activator inhibitor 1	Monomer	-8.76	P05121	Pocket3	human	PDB	1
34	RAC-gamma serine/threonine-protein kinase		-8.67	Q9Y243	Pocket1	human	PDB	1
35	Calnexin		-8.3	P27824	Pocket5	human	Swiss-model	1
36	Basigin		-8.18	P35613	Pocket2	human	PDB	1
37	Calnexin	+Ca	-8.11	P27823	Pocket4	human		2
38	C type lectin domain family 4 member M		-7.62	Q9H2X3	Pocket1	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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