Receptor
PDB id Resolution Class Description Source Keywords
1IVB 2.4 Å EC: 3.2.1.18 STRUCTURES OF AROMATIC INHIBITORS OF INFLUENZA VIRUS NEURAMI INFLUENZA B VIRUS HYDROLASE (O-GLYCOSYL)
Ref.: STRUCTURES OF AROMATIC INHIBITORS OF INFLUENZA VIRU NEURAMINIDASE. BIOCHEMISTRY V. 34 3144 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:500;
A:501;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
NAG A:467;
 Invalid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
ST1 A:471;
 Valid;
 none;
 submit data
240.17 C9 H8 N2 O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3K37 2 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF B/PERTH NEURAMINIDASE IN COMPLEX WITH P INFLUENZA B VIRUS INFLUENZA NEURAMINIDASE MUTATION RESISTANCE BIOCRYST PERWJ-270201 BCX-1812 229614-55-5 229615-12-7 HYDROLASE MEMBRANE GLYCOSIDASE MEMBRANE TRANSMEMBRANE VIRION
Ref.: STRUCTURAL AND FUNCTIONAL BASIS OF RESISTANCE TO NEURAMINIDASE INHIBITORS OF INFLUENZA B VIRUSES. J.MED.CHEM. 2010
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 1INF ic50 = 10 uM ST4 C10 H14 N4 O3 CC(=O)Nc1c....
2 1B9T ic50 = 8 uM RAI C14 H18 N4 O5 c1cc(c(cc1....
3 1IVB - ST1 C9 H8 N2 O6 CC(=O)Nc1c....
4 1A4Q ic50 = 3.6 uM DPC C20 H27 N3 O5 CCCN(CCc1c....
5 1NSC - SIA C11 H19 N O9 CC(=O)N[C@....
6 1A4G ic50 = 0.004 uM ZMR C12 H20 N4 O7 [H]/N=C(N)....
7 1INV - EQP C10 H20 N O9 P CC(=O)N[C@....
8 1B9S ic50 > 667 uM FDI C15 H20 N2 O4 CCC(CC)C(=....
9 3K37 Ki = 1.2 nM BCZ C15 H28 N4 O4 CCC(CC)[C@....
10 1VCJ ic50 = 26 uM IBA C18 H27 N3 O4 CCC(CC)Nc1....
11 1B9V ic50 = 224 uM RA2 C18 H26 N2 O5 CCC(CC)Nc1....
12 1NSD - DAN C11 H17 N O8 CC(=O)N[C@....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 1INF ic50 = 10 uM ST4 C10 H14 N4 O3 CC(=O)Nc1c....
2 1B9T ic50 = 8 uM RAI C14 H18 N4 O5 c1cc(c(cc1....
3 1IVB - ST1 C9 H8 N2 O6 CC(=O)Nc1c....
4 1A4Q ic50 = 3.6 uM DPC C20 H27 N3 O5 CCCN(CCc1c....
5 1NSC - SIA C11 H19 N O9 CC(=O)N[C@....
6 1A4G ic50 = 0.004 uM ZMR C12 H20 N4 O7 [H]/N=C(N)....
7 1INV - EQP C10 H20 N O9 P CC(=O)N[C@....
8 1B9S ic50 > 667 uM FDI C15 H20 N2 O4 CCC(CC)C(=....
9 3K37 Ki = 1.2 nM BCZ C15 H28 N4 O4 CCC(CC)[C@....
10 1VCJ ic50 = 26 uM IBA C18 H27 N3 O4 CCC(CC)Nc1....
11 1B9V ic50 = 224 uM RA2 C18 H26 N2 O5 CCC(CC)Nc1....
12 1NSD - DAN C11 H17 N O8 CC(=O)N[C@....
13 4CPN - ZMR C12 H20 N4 O7 [H]/N=C(N)....
14 4CPY Ki = 491.35 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
15 4CPZ Ki = 20.85 nM ZMR C12 H20 N4 O7 [H]/N=C(N)....
50% Homology Family (112)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2HTQ - ZMR C12 H20 N4 O7 [H]/N=C(N)....
2 2HT5 - NDG C8 H15 N O6 CC(=O)N[C@....
3 3O9J - RP6 C14 H21 N O8 CC(=O)N[C@....
4 2HTU - BCZ C15 H28 N4 O4 CCC(CC)[C@....
5 4D8S ic50 = 0.32 uM 0HX C13 H21 N O6 CCC(CC)O[C....
6 2HTR - DAN C11 H17 N O8 CC(=O)N[C@....
7 3O9K - ETT C21 H27 N O8 Cc1ccc(cc1....
8 4M3M - 22N C14 H24 N2 O4 CCC(CC)O[C....
9 4KS4 Ki = 72 nM 1SN C19 H30 N4 O5 CC[C@H](c1....
10 4KS1 Ki = 1.5 nM 2H8 C14 H24 N2 O4 CCC(CC)O[C....
11 4MJU - 27S C16 H23 N3 O5 S CCC(CC)O[C....
12 2HT8 - G39 C14 H24 N2 O4 CCC(CC)O[C....
13 1F8E Ki = 15 uM 49A C11 H19 N3 O6 CC(=O)N[C@....
14 4MWW - G39 C14 H24 N2 O4 CCC(CC)O[C....
15 2QWG ic50 = 230 uM G28 C13 H21 N3 O5 CCN(CC)C(=....
16 1INY - EQP C10 H20 N O9 P CC(=O)N[C@....
17 1F8B Ki = 4 uM DAN C11 H17 N O8 CC(=O)N[C@....
18 1XOE ic50 = 41 nM ABX C14 H24 N2 O5 CC(C)C[C@@....
19 4MWX ic50 = 75.7 nM ZMR C12 H20 N4 O7 [H]/N=C(N)....
20 2QWC Ki = 280 uM DAN C11 H17 N O8 CC(=O)N[C@....
21 2QWJ ic50 = 0.23 uM G28 C13 H21 N3 O5 CCN(CC)C(=....
22 2QWI Ki = 2.16 uM G20 C14 H23 N5 O5 [H]/N=C(/N....
23 4MWY ic50 = 89.6 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
24 1L7G - BCZ C15 H28 N4 O4 CCC(CC)[C@....
25 1BJI ic50 = 0.002 uM DPC C20 H27 N3 O5 CCCN(CCc1c....
26 1F8D Ki = 400 uM 9AM C11 H18 N2 O7 CC(=O)N[C@....
27 2QWE Ki = 0.033 uM ZMR C12 H20 N4 O7 [H]/N=C(N)....
28 4MWQ ic50 = 0.79 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
29 1NNC - ZMR C12 H20 N4 O7 [H]/N=C(N)....
30 4MX0 ic50 = 184.7 nM BCZ C15 H28 N4 O4 CCC(CC)[C@....
31 2QWB Ki = 1820 uM SIA C11 H19 N O9 CC(=O)N[C@....
32 2QWK ic50 = 0.002 uM G39 C14 H24 N2 O4 CCC(CC)O[C....
33 2QWF Ki = 2.16 uM G20 C14 H23 N5 O5 [H]/N=C(/N....
34 1MWE - SIA C11 H19 N O9 CC(=O)N[C@....
35 4MWR ic50 = 0.41 nM ZMR C12 H20 N4 O7 [H]/N=C(N)....
36 1L7F - BCZ C15 H28 N4 O4 CCC(CC)[C@....
37 1F8C Ki = 0.04 uM 4AM C11 H18 N2 O7 CC(=O)N[C@....
38 4MWU ic50 = 3.24 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
39 5JYY - 6PY C16 H27 N5 O9 [H]/N=C(N)....
40 2QWD Ki = 14 uM 4AM C11 H18 N2 O7 CC(=O)N[C@....
41 2QWH ic50 = 13 uM G39 C14 H24 N2 O4 CCC(CC)O[C....
42 4WEG - DF4 C11 H16 F N O8 CC(=O)N[C@....
43 4MWV ic50 = 0.4 nM BCZ C15 H28 N4 O4 CCC(CC)[C@....
44 4DGR ic50 = 9.1 uM 3LV C20 H30 N2 O5 CCCN(CCC)C....
45 1L7H - BCZ C15 H28 N4 O4 CCC(CC)[C@....
46 4GZP Ki = 14.3 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
47 4GZT Ki = 17 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
48 4GZX - SIA C11 H19 N O9 CC(=O)N[C@....
49 4GZW Kd = 30 uM NAG GAL SIA n/a n/a
50 4GZQ - SIA C11 H19 N O9 CC(=O)N[C@....
51 6BR6 Kd = 3245 nM E3M C10 H20 N2 O8 S CC(=O)N[C@....
52 6BR5 ic50 = 19.9 nM GYG C11 H22 N4 O8 S [H]/N=C(/N....
53 1B9T ic50 = 8 uM RAI C14 H18 N4 O5 c1cc(c(cc1....
54 1IVB - ST1 C9 H8 N2 O6 CC(=O)Nc1c....
55 1A4Q ic50 = 3.6 uM DPC C20 H27 N3 O5 CCCN(CCc1c....
56 1NSC - SIA C11 H19 N O9 CC(=O)N[C@....
57 1A4G ic50 = 0.004 uM ZMR C12 H20 N4 O7 [H]/N=C(N)....
58 1INV - EQP C10 H20 N O9 P CC(=O)N[C@....
59 1B9S ic50 > 667 uM FDI C15 H20 N2 O4 CCC(CC)C(=....
60 3K37 Ki = 1.2 nM BCZ C15 H28 N4 O4 CCC(CC)[C@....
61 1VCJ ic50 = 26 uM IBA C18 H27 N3 O4 CCC(CC)Nc1....
62 1B9V ic50 = 224 uM RA2 C18 H26 N2 O5 CCC(CC)Nc1....
63 1NSD - DAN C11 H17 N O8 CC(=O)N[C@....
64 4H53 - SLB C11 H19 N O9 CC(=O)N[C@....
65 4K1I - G39 C14 H24 N2 O4 CCC(CC)O[C....
66 4K1J - G39 C14 H24 N2 O4 CCC(CC)O[C....
67 4K1K - G39 C14 H24 N2 O4 CCC(CC)O[C....
68 1ING - ST5 C11 H12 N2 O5 CC(=O)Nc1c....
69 1INH - ST6 C11 H14 N3 O4 CC(=O)Nc1c....
70 1IVF - DAN C11 H17 N O8 CC(=O)N[C@....
71 1IVE - ST3 C9 H10 N2 O3 CC(=O)Nc1c....
72 1INX - EQP C10 H20 N O9 P CC(=O)N[C@....
73 1INW - AXP C10 H20 N O9 P CC(=O)N[C@....
74 2BAT - SIA C11 H19 N O9 CC(=O)N[C@....
75 1IVC - ST2 C9 H10 N2 O4 CC(=O)Nc1c....
76 1IVD - ST1 C9 H8 N2 O6 CC(=O)Nc1c....
77 4QN6 - LNV C13 H22 N4 O7 [H]/N=C(N)....
78 4WA5 ic50 = 1.29 nM ZMR C12 H20 N4 O7 [H]/N=C(N)....
79 4WA4 ic50 = 0.66 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
80 4QN5 - SIA C11 H19 N O9 CC(=O)N[C@....
81 3SAN - ZMR C12 H20 N4 O7 [H]/N=C(N)....
82 3TI8 ic50 = 0.9 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
83 5NZF Ki = 94000 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
84 5NZE Kd = 410 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
85 6G02 - EF8 C19 H37 N5 O5 P CCC(CC)O[C....
86 5NZ4 Kd = 520 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
87 2HU4 - G39 C14 H24 N2 O4 CCC(CC)O[C....
88 6G01 - EEW C14 H27 N2 O5 P CCC(CC)O[C....
89 6HP0 Ki = 470 nM GJT C17 H26 N4 O5 CCC(CC)O[C....
90 3TI6 ic50 = 0.54 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
91 3TI3 ic50 = 1.83 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
92 3TI5 ic50 = 1.11 nM ZMR C12 H20 N4 O7 [H]/N=C(N)....
93 3CL0 Ki = 84.8 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
94 4B7R Ki = 0.23 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
95 3TI4 ic50 = 947 nM LVO C21 H36 N4 O8 [H]/N=C(N)....
96 2HTY - NAG C8 H15 N O6 CC(=O)N[C@....
97 5NWE Kd = 13200 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
98 3CKZ Ki = 0.19 nM ZMR C12 H20 N4 O7 [H]/N=C(N)....
99 5NZN Ki = 220000 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
100 3B7E - ZMR C12 H20 N4 O7 [H]/N=C(N)....
101 4CPN - ZMR C12 H20 N4 O7 [H]/N=C(N)....
102 4CPY Ki = 491.35 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
103 4CPZ Ki = 20.85 nM ZMR C12 H20 N4 O7 [H]/N=C(N)....
104 4B7J Ki = 11.1 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
105 4QN7 ic50 = 0.84 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
106 3TIC ic50 = 1.36 nM ZMR C12 H20 N4 O7 [H]/N=C(N)....
107 3TIA ic50 = 3.12 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
108 3TIB ic50 = 129 nM LVO C21 H36 N4 O8 [H]/N=C(N)....
109 4HZZ ic50 = 8.31 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
110 4I00 - ZMR C12 H20 N4 O7 [H]/N=C(N)....
111 4HZW ic50 = 1.31 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
112 4HZX ic50 = 0.5 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ST1; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 ST1 1 1
2 ST2 0.490196 0.7
Similar Ligands (3D)
Ligand no: 1; Ligand: ST1; Similar ligands found: 121
No: Ligand Similarity coefficient
1 8MO 0.9317
2 B56 0.9224
3 S8A 0.9202
4 RH1 0.9201
5 C8O 0.9140
6 BA5 0.9128
7 GHM 0.9127
8 NAG 0.9122
9 MAG 0.9111
10 4KL 0.9093
11 XM5 0.9091
12 L1O 0.9076
13 96U 0.9063
14 ST4 0.9059
15 TWO 0.9058
16 2K8 0.9043
17 THA 0.8991
18 LDR 0.8989
19 NGA 0.8981
20 HHR 0.8977
21 HHS 0.8970
22 GF4 0.8966
23 3JM 0.8955
24 2J2 0.8952
25 4NO 0.8941
26 YKG 0.8934
27 GDL 0.8929
28 QQQ 0.8926
29 PH2 0.8920
30 5VJ 0.8902
31 LOG 0.8898
32 9LI 0.8892
33 HHT 0.8890
34 PQK 0.8887
35 537 0.8886
36 GSY 0.8884
37 Q77 0.8868
38 7QV 0.8865
39 UFO 0.8856
40 9KZ 0.8846
41 G39 0.8840
42 DNC 0.8839
43 PQZ 0.8821
44 E1K 0.8819
45 30G 0.8819
46 NDG 0.8818
47 SNG 0.8809
48 3J8 0.8807
49 GI3 0.8805
50 IBM 0.8805
51 5GL 0.8796
52 Y0V 0.8795
53 L1Q 0.8788
54 A2G 0.8784
55 2F8 0.8781
56 FDR 0.8777
57 JF2 0.8776
58 7R7 0.8773
59 44V 0.8767
60 Q71 0.8766
61 B5D 0.8760
62 PRF 0.8759
63 MNS 0.8754
64 21D 0.8737
65 IL5 0.8726
66 L46 0.8717
67 LP8 0.8715
68 EAE 0.8712
69 KW8 0.8711
70 4V6 0.8706
71 GTV 0.8705
72 EE8 0.8702
73 2KA 0.8702
74 BNX 0.8701
75 EJZ 0.8699
76 TXW 0.8699
77 ZSP 0.8696
78 EPR 0.8686
79 GO0 0.8683
80 3N1 0.8679
81 ST3 0.8668
82 0FK 0.8664
83 KYA 0.8662
84 H4B 0.8662
85 3XR 0.8657
86 3GQ 0.8655
87 44W 0.8654
88 MQG 0.8651
89 6X9 0.8649
90 6ME 0.8649
91 HNT 0.8648
92 8WO 0.8647
93 APS 0.8645
94 KJ5 0.8645
95 2AN 0.8644
96 V1T 0.8637
97 HBI 0.8632
98 54Z 0.8622
99 9GW 0.8622
100 DAN 0.8622
101 2D3 0.8620
102 DNF 0.8620
103 BM3 0.8615
104 OSB 0.8614
105 DNA 0.8609
106 5GV 0.8606
107 8NX 0.8605
108 B61 0.8596
109 N0Z 0.8594
110 DNF SER 0.8584
111 SER DNF 0.8584
112 86L 0.8583
113 8HC 0.8583
114 5TY 0.8566
115 TIY 0.8563
116 X0W 0.8546
117 XQK 0.8542
118 GF1 0.8540
119 SG2 0.8526
120 BHQ 0.8524
121 HBO 0.8512
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3K37; Ligand: BCZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3k37.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3K37; Ligand: BCZ; 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: 3k37.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3K37; Ligand: BCZ; 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: 3k37.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3K37; Ligand: BCZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3k37.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3K37; Ligand: BCZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3k37.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3K37; Ligand: BCZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3k37.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3K37; Ligand: BCZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3k37.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3K37; Ligand: BCZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3k37.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback