Receptor
PDB id Resolution Class Description Source Keywords
4M4Q 2.5 Å EC: 7.-.-.- 6-(4-FLUOROPHENYL)-3-HYDROXY-5-[4-(1H-1,2,3,4-TETRAZOL-5-YL) 1,2-DIHYDROPYRIDIN-2-ONE BOUND TO INFLUENZA 2009 H1N1 ENDON INFLUENZA A VIRUS (A/LIMA/WRAIR1695P/2009(H1N1)) CAP-SNATCHING RNA BINDING PROTEIN-INHIBITOR COMPLEX
Ref.: CRYSTALLOGRAPHIC FRAGMENT SCREENING AND STRUCTURE-B OPTIMIZATION YIELDS A NEW CLASS OF INFLUENZA ENDONU INHIBITORS. ACS CHEM.BIOL. V. 8 2501 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:305;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
MN A:302;
A:301;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
21A A:304;
Valid;
none;
ic50 = 0.011 uM
349.319 C18 H12 F N5 O2 c1cc(...
SO4 A:303;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4M4Q 2.5 Å EC: 7.-.-.- 6-(4-FLUOROPHENYL)-3-HYDROXY-5-[4-(1H-1,2,3,4-TETRAZOL-5-YL) 1,2-DIHYDROPYRIDIN-2-ONE BOUND TO INFLUENZA 2009 H1N1 ENDON INFLUENZA A VIRUS (A/LIMA/WRAIR1695P/2009(H1N1)) CAP-SNATCHING RNA BINDING PROTEIN-INHIBITOR COMPLEX
Ref.: CRYSTALLOGRAPHIC FRAGMENT SCREENING AND STRUCTURE-B OPTIMIZATION YIELDS A NEW CLASS OF INFLUENZA ENDONU INHIBITORS. ACS CHEM.BIOL. V. 8 2501 2013
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 4M5R ic50 = 1000 uM MSR C9 H8 N2 O c1cc(ccc1n....
2 4M4Q ic50 = 0.011 uM 21A C18 H12 F N5 O2 c1cc(ccc1c....
3 4MK1 ic50 = 16 uM 27Y C5 H4 Br N O2 C1=C(C(=O)....
4 4M5O ic50 = 0.38 uM X48 C11 H9 N O2 c1ccc(cc1)....
5 4MK5 ic50 = 0.45 uM 28A C12 H11 N O3 COc1cccc(c....
6 4M5U ic50 = 0.023 uM 20F C18 H12 F N5 O2 c1cc(ccc1c....
7 4W9S ic50 = 0.15 uM 3K1 C11 H8 N6 O2 c1cc(ccc1c....
8 4MK2 ic50 = 0.73 uM 28B C12 H8 N2 O2 c1cc(cc(c1....
70% Homology Family (65)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 5D42 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
2 4YYL ic50 = 9.7 uM 4KN C14 H11 F O5 c1cc(ccc1O....
3 5WDN - G1K C17 H17 N3 O6 c1ccc(cc1)....
4 4ZI0 - 4P9 C13 H11 Cl N2 O3 c1cc(ccc1N....
5 4AWK ic50 = 1.1 uM CI1 C23 H24 Cl N O6 S c1ccc(cc1)....
6 5WE9 Ki = 0.06 uM GY7 C24 H22 F2 N4 O4 c1ccc(cc1)....
7 6E0Q ic50 = 8 uM HKD C9 H8 O5 CC1=C(C=C(....
8 5CL0 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
9 6DCY ic50 = 3.5 uM G5V C7 H6 O5 CC1=C(C(=O....
10 5CCY - TMP C10 H15 N2 O8 P CC1=CN(C(=....
11 4AVL - TMP C10 H15 N2 O8 P CC1=CN(C(=....
12 4AVG ic50 = 0.06 uM SL6 C23 H30 Cl N O4 c1cc(ccc1C....
13 6FS6 - E4Z C24 H19 F2 N3 O4 S c1ccc2c(c1....
14 5W44 Ki = 0.36 uM GY6 C24 H22 Cl2 N4 O4 c1ccc(cc1)....
15 5WEF Ki = 0.36 uM GY6 C24 H22 Cl2 N4 O4 c1ccc(cc1)....
16 5I13 - 4P9 C13 H11 Cl N2 O3 c1cc(ccc1N....
17 4E5L - DBH C7 H6 O4 c1cc(c(c(c....
18 5D9J Kd = 22 nM 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
19 6FS7 - E4Z C24 H19 F2 N3 O4 S c1ccc2c(c1....
20 5W3I Ki = 1.6 uM GY5 C20 H24 N4 O6 COCCNC(=O)....
21 4E5F ic50 = 15 uM 0N7 C9 H7 N O3 c1ccc2c(c1....
22 5EGA ic50 = 8.7 uM GK0 C14 H12 N2 O7 c1c(cc(c(c....
23 6DZQ ic50 = 0.043 uM HJP C7 H6 O5 CC1=CC(=O)....
24 4LN7 ic50 = 0.041 uM 1ZQ C17 H11 F2 N O2 c1cc(ccc1c....
25 4E5J Ki = 18.7 uM 581 C13 H11 N3 O5 CC(=O)Nc1c....
26 4E5H ic50 = 0.43 uM 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
27 5WCT - GY4 C17 H16 Cl N3 O5 c1cc(ccc1C....
28 5FDG - 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
29 4ZHZ - 4P8 C14 H10 Cl N O4 c1ccc(c(c1....
30 4AWH - U5P C9 H13 N2 O9 P C1=CN(C(=O....
31 5WA7 Ki = 0.4 uM KU4 C26 H27 Cl N4 O5 c1ccc(cc1)....
32 5WG9 Ki = 0.4 uM KU4 C26 H27 Cl N4 O5 c1ccc(cc1)....
33 5VRJ - R07 C24 H20 F3 N3 O3 S C[C@H](C(F....
34 5VQN - R07 C24 H20 F3 N3 O3 S C[C@H](C(F....
35 5W92 Ki = 0.02 uM KU0 C23 H21 Cl2 N5 O6 S c1ccc(cc1)....
36 5WEI Ki = 0.36 uM GY6 C24 H22 Cl2 N4 O4 c1ccc(cc1)....
37 5VPX Kd = 4.6 uM R07 C24 H20 F3 N3 O3 S C[C@H](C(F....
38 5WDC Ki = 0.4 uM G2K C25 H25 Cl N4 O5 c1ccc(cc1)....
39 5WEB Ki = 0.01 uM KU5 C25 H25 Cl N4 O6 S2 c1ccc(cc1)....
40 5WB3 Ki = 0.06 uM GYA C28 H29 Cl N4 O6 S COc1cc2c(c....
41 5VPT Kd = 9.5 nM R07 C24 H20 F3 N3 O3 S C[C@H](C(F....
42 5DEB - U5P C9 H13 N2 O9 P C1=CN(C(=O....
43 5W9G Ki = 0.15 uM KU2 C25 H25 Cl N4 O5 S c1ccc(cc1)....
44 5WAP Ki = 0.3 uM KU9 C26 H25 Cl N4 O4 S c1ccc2c(c1....
45 5WDW Ki = 0.29 uM 8KU C26 H25 Cl N4 O5 S c1ccc2c(c1....
46 5D8U Kd = 949 nM 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
47 5W73 Ki = 0.5 uM GY9 C25 H25 Cl N4 O6 c1ccc(cc1)....
48 5WFW Ki = 0.06 uM GYA C28 H29 Cl N4 O6 S COc1cc2c(c....
49 5WFM Ki = 0.01 uM KU5 C25 H25 Cl N4 O6 S2 c1ccc(cc1)....
50 5WF3 Ki = 0.15 uM KU2 C25 H25 Cl N4 O5 S c1ccc(cc1)....
51 5WFZ Ki = 0.02 uM KU0 C23 H21 Cl2 N5 O6 S c1ccc(cc1)....
52 5W7U Ki = 0.009 uM GY8 C24 H21 Cl2 N5 O4 c1ccc2c(c1....
53 4M5R ic50 = 1000 uM MSR C9 H8 N2 O c1cc(ccc1n....
54 4M4Q ic50 = 0.011 uM 21A C18 H12 F N5 O2 c1cc(ccc1c....
55 4MK1 ic50 = 16 uM 27Y C5 H4 Br N O2 C1=C(C(=O)....
56 4M5O ic50 = 0.38 uM X48 C11 H9 N O2 c1ccc(cc1)....
57 4MK5 ic50 = 0.45 uM 28A C12 H11 N O3 COc1cccc(c....
58 4M5U ic50 = 0.023 uM 20F C18 H12 F N5 O2 c1cc(ccc1c....
59 4W9S ic50 = 0.15 uM 3K1 C11 H8 N6 O2 c1cc(ccc1c....
60 4MK2 ic50 = 0.73 uM 28B C12 H8 N2 O2 c1cc(cc(c1....
61 4AWF ic50 = 2.7 uM XI7 C10 H8 O4 c1ccc(cc1)....
62 4KIL ic50 = 0.5 uM 1R5 C15 H10 F N O2 c1cc(ccc1c....
63 3HW4 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
64 3HW3 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
65 3HW5 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
50% Homology Family (67)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 5D42 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
2 4YYL ic50 = 9.7 uM 4KN C14 H11 F O5 c1cc(ccc1O....
3 5WDN - G1K C17 H17 N3 O6 c1ccc(cc1)....
4 4ZI0 - 4P9 C13 H11 Cl N2 O3 c1cc(ccc1N....
5 4AWK ic50 = 1.1 uM CI1 C23 H24 Cl N O6 S c1ccc(cc1)....
6 5WE9 Ki = 0.06 uM GY7 C24 H22 F2 N4 O4 c1ccc(cc1)....
7 6E0Q ic50 = 8 uM HKD C9 H8 O5 CC1=C(C=C(....
8 5CL0 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
9 6DCY ic50 = 3.5 uM G5V C7 H6 O5 CC1=C(C(=O....
10 5CCY - TMP C10 H15 N2 O8 P CC1=CN(C(=....
11 4AVL - TMP C10 H15 N2 O8 P CC1=CN(C(=....
12 4AVG ic50 = 0.06 uM SL6 C23 H30 Cl N O4 c1cc(ccc1C....
13 6FS6 - E4Z C24 H19 F2 N3 O4 S c1ccc2c(c1....
14 5W44 Ki = 0.36 uM GY6 C24 H22 Cl2 N4 O4 c1ccc(cc1)....
15 5WEF Ki = 0.36 uM GY6 C24 H22 Cl2 N4 O4 c1ccc(cc1)....
16 5I13 - 4P9 C13 H11 Cl N2 O3 c1cc(ccc1N....
17 4E5L - DBH C7 H6 O4 c1cc(c(c(c....
18 5D9J Kd = 22 nM 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
19 6FS7 - E4Z C24 H19 F2 N3 O4 S c1ccc2c(c1....
20 5W3I Ki = 1.6 uM GY5 C20 H24 N4 O6 COCCNC(=O)....
21 4E5F ic50 = 15 uM 0N7 C9 H7 N O3 c1ccc2c(c1....
22 5EGA ic50 = 8.7 uM GK0 C14 H12 N2 O7 c1c(cc(c(c....
23 6DZQ ic50 = 0.043 uM HJP C7 H6 O5 CC1=CC(=O)....
24 4LN7 ic50 = 0.041 uM 1ZQ C17 H11 F2 N O2 c1cc(ccc1c....
25 4E5J Ki = 18.7 uM 581 C13 H11 N3 O5 CC(=O)Nc1c....
26 4E5H ic50 = 0.43 uM 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
27 5WCT - GY4 C17 H16 Cl N3 O5 c1cc(ccc1C....
28 5FDG - 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
29 4ZHZ - 4P8 C14 H10 Cl N O4 c1ccc(c(c1....
30 4AWH - U5P C9 H13 N2 O9 P C1=CN(C(=O....
31 5WA7 Ki = 0.4 uM KU4 C26 H27 Cl N4 O5 c1ccc(cc1)....
32 5WG9 Ki = 0.4 uM KU4 C26 H27 Cl N4 O5 c1ccc(cc1)....
33 5VRJ - R07 C24 H20 F3 N3 O3 S C[C@H](C(F....
34 5VQN - R07 C24 H20 F3 N3 O3 S C[C@H](C(F....
35 5W92 Ki = 0.02 uM KU0 C23 H21 Cl2 N5 O6 S c1ccc(cc1)....
36 5WEI Ki = 0.36 uM GY6 C24 H22 Cl2 N4 O4 c1ccc(cc1)....
37 5VPX Kd = 4.6 uM R07 C24 H20 F3 N3 O3 S C[C@H](C(F....
38 5WDC Ki = 0.4 uM G2K C25 H25 Cl N4 O5 c1ccc(cc1)....
39 5WEB Ki = 0.01 uM KU5 C25 H25 Cl N4 O6 S2 c1ccc(cc1)....
40 5WB3 Ki = 0.06 uM GYA C28 H29 Cl N4 O6 S COc1cc2c(c....
41 5VPT Kd = 9.5 nM R07 C24 H20 F3 N3 O3 S C[C@H](C(F....
42 5DEB - U5P C9 H13 N2 O9 P C1=CN(C(=O....
43 5W9G Ki = 0.15 uM KU2 C25 H25 Cl N4 O5 S c1ccc(cc1)....
44 5WAP Ki = 0.3 uM KU9 C26 H25 Cl N4 O4 S c1ccc2c(c1....
45 5WDW Ki = 0.29 uM 8KU C26 H25 Cl N4 O5 S c1ccc2c(c1....
46 5D8U Kd = 949 nM 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
47 5W73 Ki = 0.5 uM GY9 C25 H25 Cl N4 O6 c1ccc(cc1)....
48 5WFW Ki = 0.06 uM GYA C28 H29 Cl N4 O6 S COc1cc2c(c....
49 5WFM Ki = 0.01 uM KU5 C25 H25 Cl N4 O6 S2 c1ccc(cc1)....
50 5WF3 Ki = 0.15 uM KU2 C25 H25 Cl N4 O5 S c1ccc(cc1)....
51 5WFZ Ki = 0.02 uM KU0 C23 H21 Cl2 N5 O6 S c1ccc(cc1)....
52 5W7U Ki = 0.009 uM GY8 C24 H21 Cl2 N5 O4 c1ccc2c(c1....
53 4M5R ic50 = 1000 uM MSR C9 H8 N2 O c1cc(ccc1n....
54 4M4Q ic50 = 0.011 uM 21A C18 H12 F N5 O2 c1cc(ccc1c....
55 4MK1 ic50 = 16 uM 27Y C5 H4 Br N O2 C1=C(C(=O)....
56 4M5O ic50 = 0.38 uM X48 C11 H9 N O2 c1ccc(cc1)....
57 4MK5 ic50 = 0.45 uM 28A C12 H11 N O3 COc1cccc(c....
58 4M5U ic50 = 0.023 uM 20F C18 H12 F N5 O2 c1cc(ccc1c....
59 4W9S ic50 = 0.15 uM 3K1 C11 H8 N6 O2 c1cc(ccc1c....
60 4MK2 ic50 = 0.73 uM 28B C12 H8 N2 O2 c1cc(cc(c1....
61 6FS9 - E4Z C24 H19 F2 N3 O4 S c1ccc2c(c1....
62 6FS8 - E4Z C24 H19 F2 N3 O4 S c1ccc2c(c1....
63 4AWF ic50 = 2.7 uM XI7 C10 H8 O4 c1ccc(cc1)....
64 4KIL ic50 = 0.5 uM 1R5 C15 H10 F N O2 c1cc(ccc1c....
65 3HW4 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
66 3HW3 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
67 3HW5 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 21A; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 21A 1 1
2 1ZQ 0.678571 0.673077
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4M4Q; Ligand: 21A; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4m4q.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 2GWH PCI 9.73154
Pocket No.: 2; Query (leader) PDB : 4M4Q; Ligand: 21A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4m4q.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4M4Q; Ligand: 21A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4m4q.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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