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Receptor
PDB id Resolution Class Description Source Keywords
3FV2 1.5 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE HUMAN GLUTAMATE RECEPTOR, GLUR5, LI BINDING CORE IN COMPLEX WITH NEODYSIHERBAINE A IN SPACE GRO HOMO SAPIENS NATURAL COMPOUND GLUTAMATE RECEPTOR LIGAND-BINDING CORE MPROTEIN
Ref.: BINDING AND SELECTIVITY OF THE MARINE TOXIN NEODYSI A AND ITS SYNTHETIC ANALOGUES TO GLUK1 AND GLUK2 KA RECEPTORS. J.MOL.BIOL. V. 413 667 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1;
A:11;
A:3;
A:4;
A:5;
A:6;
A:8;
B:2;
B:7;
B:9;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NDZ A:791;
B:791;
Valid;
Valid;
none;
none;
Ki = 7.7 nM
291.255 C11 H17 N O8 C1[C@...
SO4 A:2;
A:792;
B:1;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FV1 1.5 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE HUMAN GLUTAMATE RECEPTOR, GLUR5, LI BINDING CORE IN COMPLEX WITH DYSIHERBAINE IN SPACE GROUP P1 HOMO SAPIENS NATURAL COMPOUND GLUTAMATE RECEPTOR LIGAND MEMBRANE PROTE
Ref.: BINDING AND SELECTIVITY OF THE MARINE TOXIN NEODYSI A AND ITS SYNTHETIC ANALOGUES TO GLUK1 AND GLUK2 KA RECEPTORS. J.MOL.BIOL. V. 413 667 2011
Members (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 4QF9 Ki = 16.1 uM 35K C12 H13 N3 O4 c1cc2c(cc1....
2 1TXF Ki = 57.2 nM GLU C5 H9 N O4 C(CC(=O)O)....
3 3GBB Ki = 126 nM MS8 C11 H17 N O6 C1C[C@@H]2....
4 5MFQ - 2J9 C10 H11 F N2 O2 S c1cc2c(cc1....
5 3FVN Ki = 169 nM 9DX C11 H17 N O7 C1CO[C@@H]....
6 1YCJ - GLU C5 H9 N O4 C(CC(=O)O)....
7 3C35 - KAI C10 H15 N O4 CC(=C)[C@H....
8 5MFW - KAI C10 H15 N O4 CC(=C)[C@H....
9 3C31 - KAI C10 H15 N O4 CC(=C)[C@H....
10 3FV1 Ki = 0.5 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
11 3C34 - KAI C10 H15 N O4 CC(=C)[C@H....
12 2F36 - GLU C5 H9 N O4 C(CC(=O)O)....
13 3GBA Ki = 0.848 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
14 3FV2 Ki = 7.7 nM NDZ C11 H17 N O8 C1[C@@H]2[....
15 2QS4 Kd = 38 nM LY5 C16 H24 F2 N2 O4 C1C[C@H]2C....
16 2QS3 Kd = 1.4 nM UBE C20 H19 N3 O6 S CC1=CN(C(=....
17 2OJT - UBA C14 H15 N3 O6 S CC1=CN(C(=....
18 3C33 - KAI C10 H15 N O4 CC(=C)[C@H....
19 2WKY Ki = 2.57 nM IBC C11 H14 N2 O4 C1CC=C(c2c....
20 2PBW Ki = 5.56 nM DOQ C15 H21 N O6 C[C@H](C=C....
21 4YMB Ki = 0.62 uM 4E7 C15 H19 N O4 CCC[C@@H]1....
22 3FVG Ki = 128 nM MS8 C11 H17 N O6 C1C[C@@H]2....
23 3C36 - KAI C10 H15 N O4 CC(=C)[C@H....
24 2F34 Kd = 0.13 uM UBA C14 H15 N3 O6 S CC1=CN(C(=....
25 3C32 - KAI C10 H15 N O4 CC(=C)[C@H....
26 2QS2 Kd = 186 nM UBF C13 H12 Br N3 O6 S c1csc(c1CN....
27 4DLD Ki = 1.5 uM TZG C12 H13 Cl N2 O6 c1c(c(cc(c....
28 3FVK Ki = 1.5 nM 8DX C11 H17 N O7 C1[C@@H](C....
29 2ZNU Ki = 7.7 nM NDZ C11 H17 N O8 C1[C@@H]2[....
30 3S2V Ki = 157 nM 3HU C15 H13 N3 O6 S2 c1csc(c1CN....
31 2QS1 Kd = 33 nM UB1 C14 H13 Br2 N3 O6 S CC1=CN(C(=....
32 4E0X - KAI C10 H15 N O4 CC(=C)[C@H....
33 5MFV - KAI C10 H15 N O4 CC(=C)[C@H....
34 2ZNT Ki = 0.5 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
35 2F35 Kd = 3.94 uM UBC C15 H15 N3 O6 c1ccc(c(c1....
36 5NEB Ki = 85 nM 8VE C8 H11 N3 O4 CN1[C@H]2C....
37 1VSO Ki = 18980 nM AT1 C11 H19 N2 O7 P CC(C)(C)c1....
70% Homology Family (233)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4O3B Ki = 0.82 uM GLU C5 H9 N O4 C(CC(=O)O)....
2 5CBS Kd = 3.9 uM E42 C15 H15 N O3 c1cc(cc(c1....
3 3PD8 Ki = 108 nM HA7 C7 H8 N2 O4 C1CN[C@@H]....
4 1P1O Kd = 1.74 uM QUS C5 H7 N3 O5 C([C@@H](C....
5 1MQH ic50 = 0.3 uM BWD C7 H8 Br N3 O4 C1=C(C(=O)....
6 1FTK ic50 = 14.5 uM KAI C10 H15 N O4 CC(=C)[C@H....
7 3TKD - CYZ C14 H16 Cl N3 O4 S2 c1c2c(cc(c....
8 1M5F ic50 = 14.8 nM AM1 C8 H10 N2 O5 Cc1c(c(no1....
9 5FTI - GLU C5 H9 N O4 C(CC(=O)O)....
10 1XHY Ki = 624 nM KAI C10 H15 N O4 CC(=C)[C@H....
11 1M5C ic50 = 0.5 uM BRH C6 H7 Br N2 O4 C(c1c(c(no....
12 1SYI Ki = 3330 nM CPW C10 H13 N3 O4 C1CC2=C(C1....
13 5O9A - 7M6 C9 H10 Cl F N2 O2 S c1cc2c(cc1....
14 1MY3 - BWD C7 H8 Br N3 O4 C1=C(C(=O)....
15 3ILU - HFZ C8 H8 F3 N3 O4 S2 c1c(c(cc2c....
16 3PMV - 557 C17 H22 F3 N3 O3 S C[C@H](CNS....
17 5H8S - 5YC C15 H16 N4 O S CCN(CC1=CC....
18 2XHD - GLU C5 H9 N O4 C(CC(=O)O)....
19 3B7D - CNI C9 H2 N4 O4 C1=C(C(=CC....
20 4U1Z - KAI C10 H15 N O4 CC(=C)[C@H....
21 1WVJ Ki = 185 nM IBC C11 H14 N2 O4 C1CC=C(c2c....
22 1P1U - AMQ C7 H10 N2 O4 Cc1c(c(no1....
23 4Q30 - NWD C7 H8 N4 O6 C1=C(C(=O)....
24 4U23 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
25 1MQG ic50 = 0.52 uM IWD C7 H8 I N3 O4 C1=C(C(=O)....
26 3BBR - BHY C20 H28 N2 O4 S2 C[C@@H](CN....
27 3LSF - PZI C6 H10 N2 O2 C1CC(=O)N(....
28 3PMX - 808 C18 H20 F3 N O3 S CC(C)S(=O)....
29 2ANJ - KAI C10 H15 N O4 CC(=C)[C@H....
30 2XX8 - 1NE C17 H18 F3 N3 O CN(C)C(=O)....
31 1P1Q Kd = 12.8 uM AMQ C7 H10 N2 O4 Cc1c(c(no1....
32 2AL5 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
33 5YBG ic50 = 0.03 uM 8SO C21 H30 N2 O4 S2 C[C@@H](CN....
34 1M5E ic50 = 20.1 nM AM1 C8 H10 N2 O5 Cc1c(c(no1....
35 3BKI ic50 = 7.6 uM FQX C8 H4 N4 O4 c1c2c(cc3c....
36 2AIX - U1K C10 H16 N2 O3 S CC(C)(C)c1....
37 3B6W - GLU C5 H9 N O4 C(CC(=O)O)....
38 2I3W - GLU C5 H9 N O4 C(CC(=O)O)....
39 3O6H - O25 C18 H22 F3 N5 O2 S CCNCc1cn(n....
40 3KGC - ZK1 C14 H15 F3 N3 O6 P c1c(c(cc2c....
41 3BFU Ki = 531 nM R2P C5 H7 N3 O3 S C(c1c(nsn1....
42 3UA8 ic50 = 14 nM 08W C15 H13 F3 N6 O5 S CNC(=O)c1c....
43 4LZ7 - GLU C5 H9 N O4 C(CC(=O)O)....
44 1FTL ic50 = 998 nM DNQ C8 H2 N4 O6 C1=C(C(=CC....
45 3B6Q - GLU C5 H9 N O4 C(CC(=O)O)....
46 3RN8 - RN8 C22 H16 N2 O4 S2 CCc1c(c(c(....
47 1P1W - AMQ C7 H10 N2 O4 Cc1c(c(no1....
48 1MQI ic50 = 23.53 nM FWD C7 H8 F N3 O4 C1=C(C(=O)....
49 3O29 - O29 C23 H30 F3 N5 O2 S CN(C)CCNC(....
50 1FTJ ic50 = 821 nM GLU C5 H9 N O4 C(CC(=O)O)....
51 3PD9 Ki = 494 nM HA5 C7 H8 N2 O4 C1c2c(onc2....
52 1M5B ic50 = 9.7 nM BN1 C8 H10 N6 O4 Cn1nc(nn1)....
53 3EN3 - KAI C10 H15 N O4 CC(=C)[C@H....
54 1SYH Ki = 393 nM CPW C10 H13 N3 O4 C1CC2=C(C1....
55 4X48 - XPF C18 H20 N2 O4 S2 CC(C)S(=O)....
56 3H6W - NS7 C19 H29 N3 O4 S2 Cc1cc2c(cc....
57 1MY4 - IWD C7 H8 I N3 O4 C1=C(C(=O)....
58 4IGT Ki = 40.8 uM 3ZA C9 H16 N2 O6 CN(C(=O)CC....
59 3M3L - P99 C16 H16 F2 N2 O4 S2 c1ccc(cc1)....
60 5CBR Kd = 1.8 uM 4ZK C14 H12 Cl2 N2 O3 c1c(cc(c(c....
61 4GXS - 0YS C18 H21 Cl2 N3 O9 c1c(cc(c(c....
62 4U21 - FWF C24 H36 N2 O4 S2 C[C@@H](CN....
63 4YMA - 4E5 C12 H13 N O5 c1c(cc(cc1....
64 1FW0 - KAI C10 H15 N O4 CC(=C)[C@H....
65 1LB8 - AMQ C7 H10 N2 O4 Cc1c(c(no1....
66 3FAS Ki = 171 nM GLU C5 H9 N O4 C(CC(=O)O)....
67 4U22 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
68 4ISU Ki = 0.21 mM IKM C12 H14 N2 O6 C1C=C[C@H]....
69 1MXU ic50 = 4 uM BWD C7 H8 Br N3 O4 C1=C(C(=O)....
70 4U4X Kd = 9.8 uM 3C2 C8 H11 N3 O2 S CCN1CNS(=O....
71 1MM7 ic50 = 20 nM QUS C5 H7 N3 O5 C([C@@H](C....
72 2XX9 - 1NF C19 H19 F4 N3 O c1cc(c(cc1....
73 3M3K - GLU C5 H9 N O4 C(CC(=O)O)....
74 2XXH - 1NG C20 H22 F3 N3 O c1cc(ccc1C....
75 5FHM - 5XP C15 H17 N7 O4 c1cc(cc(c1....
76 4N07 Kd = 0.35 uM 2J9 C10 H11 F N2 O2 S c1cc2c(cc1....
77 3IJO - GLU C5 H9 N O4 C(CC(=O)O)....
78 3RNN - RNN C16 H28 N2 O4 S2 CC(C)S(=O)....
79 2AL4 - QUS C5 H7 N3 O5 C([C@@H](C....
80 4LZ5 - GLU C5 H9 N O4 C(CC(=O)O)....
81 4U4S Kd = 1200 uM 3C1 C8 H11 N3 O2 S CCN1CNS(=O....
82 4G8M Kd = 12.8 nM G8M C7 H11 N O4 C1C[C@@H](....
83 3H6T - CYZ C14 H16 Cl N3 O4 S2 c1c2c(cc(c....
84 3O6G - O27 C23 H28 F3 N5 O2 S C1CCc2c(c(....
85 1NNP - CE2 C10 H15 N2 O4 CC(C)(C)c1....
86 5YBF Kd = 543 nM 8SR C16 H17 F3 N4 O2 S Cc1cc(nn1C....
87 1P1N Kd = 0.16 uM KAI C10 H15 N O4 CC(=C)[C@H....
88 1M5D ic50 = 9.2 uM BRH C6 H7 Br N2 O4 C(c1c(c(no....
89 3IK6 - GLU C5 H9 N O4 C(CC(=O)O)....
90 2XXI - JAC C18 H18 F3 N3 O2 c1cc(ccc1C....
91 4O3A Ki = 2.57 mM ASP C4 H7 N O4 C([C@@H](C....
92 3B6T - QUS C5 H7 N3 O5 C([C@@H](C....
93 4FAT - GLU C5 H9 N O4 C(CC(=O)O)....
94 3H6U - NS3 C18 H28 N4 O4 S2 Cc1cc2c(cc....
95 1NNK ic50 = 3.5 uM CE2 C10 H15 N2 O4 CC(C)(C)c1....
96 3FAT Ki = 22.8 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
97 3T9X - GLU C5 H9 N O4 C(CC(=O)O)....
98 1MY2 - AMQ C7 H10 N2 O4 Cc1c(c(no1....
99 3ILT - TRU C8 H8 Cl3 N3 O4 S2 c1c2c(cc(c....
100 3O6I - O26 C20 H29 N5 O2 S CC(C)(C)c1....
101 3DLN - GLU C5 H9 N O4 C(CC(=O)O)....
102 3RTW - NWD C7 H8 N4 O6 C1=C(C(=O)....
103 1MQD ic50 = 0.17 uM SHI C6 H8 N2 O4 c1c(c(no1)....
104 3T93 - GLU C5 H9 N O4 C(CC(=O)O)....
105 4F29 Ki = 0.168 uM QUS C5 H7 N3 O5 C([C@@H](C....
106 1MS7 ic50 = 0.17 uM SHI C6 H8 N2 O4 c1c(c(no1)....
107 3R7X ic50 = 0.082 uM QSN C12 H10 N6 O6 S CS(=O)(=O)....
108 3BFT Ki = 323 nM S2P C5 H7 N3 O3 S C(c1c(nsn1....
109 5JEI - FWD C7 H8 F N3 O4 C1=C(C(=O)....
110 3O28 - O28 C19 H21 F3 N4 O2 S C1CCc2c(c(....
111 4IY6 - MQS C15 H17 N3 O C[C@H]1CCC....
112 3LSL - PZI C6 H10 N2 O2 C1CC(=O)N(....
113 2XX7 - 1ND C19 H20 F3 N3 O c1cc(ccc1C....
114 1FTM Kd = 24.8 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
115 2GFE - GLU C5 H9 N O4 C(CC(=O)O)....
116 4F31 Ki = 2.08 uM KAI C10 H15 N O4 CC(=C)[C@H....
117 3T9U - CNI C9 H2 N4 O4 C1=C(C(=CC....
118 3T96 - IWD C7 H8 I N3 O4 C1=C(C(=O)....
119 3KFM - KAI C10 H15 N O4 CC(=C)[C@H....
120 2I3V - GLU C5 H9 N O4 C(CC(=O)O)....
121 3T9H - KAI C10 H15 N O4 CC(=C)[C@H....
122 3PMW - G69 C18 H22 F3 N3 O3 S CC(C)S(=O)....
123 3H6V - NS6 C18 H27 N3 O4 S2 CN1CCN(CC1....
124 1LBB - KAI C10 H15 N O4 CC(=C)[C@H....
125 5BUU - 4V6 C10 H13 Cl N2 O2 S C[C@@H]1N(....
126 3H03 ic50 = 135 uM UBP C10 H13 N3 O6 C1=CN(C(=O....
127 1LB9 - DNQ C8 H2 N4 O6 C1=C(C(=CC....
128 1N0T ic50 = 12.2 uM AT1 C11 H19 N2 O7 P CC(C)(C)c1....
129 3T9V - CNI C9 H2 N4 O4 C1=C(C(=CC....
130 1GR2 - KAI C10 H15 N O4 CC(=C)[C@H....
131 5OEW - GLU C5 H9 N O4 C(CC(=O)O)....
132 3IL1 - GLU C5 H9 N O4 C(CC(=O)O)....
133 3DP6 - GLU C5 H9 N O4 C(CC(=O)O)....
134 4O3C Ki = 2.57 mM ASP C4 H7 N O4 C([C@@H](C....
135 3RTF - CWD C7 H8 Cl N3 O4 C1=C(C(=O)....
136 6FAZ - GLU C5 H9 N O4 C(CC(=O)O)....
137 1MM6 ic50 = 20 nM QUS C5 H7 N3 O5 C([C@@H](C....
138 4F3G Ki = 3.44 uM KAI C10 H15 N O4 CC(=C)[C@H....
139 4IY5 - GLU C5 H9 N O4 C(CC(=O)O)....
140 4F39 Ki = 3.44 uM KAI C10 H15 N O4 CC(=C)[C@H....
141 5FHO - 5XN C14 H14 Cl N6 O4 c1cc(cc(c1....
142 2P2A Ki = 0.75 uM MP9 C14 H14 N6 O4 c1ccc(cc1)....
143 3TZA ic50 = 3.4 uM TZG C12 H13 Cl N2 O6 c1c(c(cc(c....
144 5NIH Ki = 237 nM 8VE C8 H11 N3 O4 CN1[C@H]2C....
145 3O2A - O30 C22 H28 F3 N5 O2 S C1CCc2c(c(....
146 4LZ8 - 1YX C19 H27 F N4 O4 S CC(C)S(=O)....
147 1MQJ ic50 = 4.76 uM HWD C7 H9 N3 O4 C1=CN(C(=O....
148 5NG9 Ki = 403 nM 8VN C7 H8 N2 O5 C1[C@H]2[C....
149 5NS9 - GLU C5 H9 N O4 C(CC(=O)O)....
150 4F1Y Kd = 0.96 uM CNI C9 H2 N4 O4 C1=C(C(=CC....
151 5ELV Kd = 0.16 uM 5PX C10 H12 N2 O3 S c1cc2c(cc1....
152 4U1O - KAI C10 H15 N O4 CC(=C)[C@H....
153 1LBC - GLU C5 H9 N O4 C(CC(=O)O)....
154 3TDJ - GLU C5 H9 N O4 C(CC(=O)O)....
155 5FHN - 5XO C15 H16 N6 O4 Cc1cccc(c1....
156 4QF9 Ki = 16.1 uM 35K C12 H13 N3 O4 c1cc2c(cc1....
157 1TXF Ki = 57.2 nM GLU C5 H9 N O4 C(CC(=O)O)....
158 3GBB Ki = 126 nM MS8 C11 H17 N O6 C1C[C@@H]2....
159 5MFQ - 2J9 C10 H11 F N2 O2 S c1cc2c(cc1....
160 3FVN Ki = 169 nM 9DX C11 H17 N O7 C1CO[C@@H]....
161 1YCJ - GLU C5 H9 N O4 C(CC(=O)O)....
162 3C35 - KAI C10 H15 N O4 CC(=C)[C@H....
163 5MFW - KAI C10 H15 N O4 CC(=C)[C@H....
164 3C31 - KAI C10 H15 N O4 CC(=C)[C@H....
165 3FV1 Ki = 0.5 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
166 3C34 - KAI C10 H15 N O4 CC(=C)[C@H....
167 2F36 - GLU C5 H9 N O4 C(CC(=O)O)....
168 3GBA Ki = 0.848 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
169 3FV2 Ki = 7.7 nM NDZ C11 H17 N O8 C1[C@@H]2[....
170 2QS4 Kd = 38 nM LY5 C16 H24 F2 N2 O4 C1C[C@H]2C....
171 2QS3 Kd = 1.4 nM UBE C20 H19 N3 O6 S CC1=CN(C(=....
172 2OJT - UBA C14 H15 N3 O6 S CC1=CN(C(=....
173 3C33 - KAI C10 H15 N O4 CC(=C)[C@H....
174 2WKY Ki = 2.57 nM IBC C11 H14 N2 O4 C1CC=C(c2c....
175 2PBW Ki = 5.56 nM DOQ C15 H21 N O6 C[C@H](C=C....
176 4YMB Ki = 0.62 uM 4E7 C15 H19 N O4 CCC[C@@H]1....
177 3FVG Ki = 128 nM MS8 C11 H17 N O6 C1C[C@@H]2....
178 3C36 - KAI C10 H15 N O4 CC(=C)[C@H....
179 2F34 Kd = 0.13 uM UBA C14 H15 N3 O6 S CC1=CN(C(=....
180 3C32 - KAI C10 H15 N O4 CC(=C)[C@H....
181 2QS2 Kd = 186 nM UBF C13 H12 Br N3 O6 S c1csc(c1CN....
182 4DLD Ki = 1.5 uM TZG C12 H13 Cl N2 O6 c1c(c(cc(c....
183 3FVK Ki = 1.5 nM 8DX C11 H17 N O7 C1[C@@H](C....
184 2ZNU Ki = 7.7 nM NDZ C11 H17 N O8 C1[C@@H]2[....
185 3S2V Ki = 157 nM 3HU C15 H13 N3 O6 S2 c1csc(c1CN....
186 2QS1 Kd = 33 nM UB1 C14 H13 Br2 N3 O6 S CC1=CN(C(=....
187 4E0X - KAI C10 H15 N O4 CC(=C)[C@H....
188 5MFV - KAI C10 H15 N O4 CC(=C)[C@H....
189 2ZNT Ki = 0.5 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
190 2F35 Kd = 3.94 uM UBC C15 H15 N3 O6 c1ccc(c(c1....
191 5NEB Ki = 85 nM 8VE C8 H11 N3 O4 CN1[C@H]2C....
192 1VSO Ki = 18980 nM AT1 C11 H19 N2 O7 P CC(C)(C)c1....
193 4MH5 Ki = 7.43 uM GGL C5 H9 N O4 C(CC(=O)O)....
194 3U92 - KAI C10 H15 N O4 CC(=C)[C@H....
195 4E0W - KAI C10 H15 N O4 CC(=C)[C@H....
196 5O4F Ki = 22 nM 8VE C8 H11 N3 O4 CN1[C@H]2C....
197 4NWC Ki = 1.74 uM 2QE C9 H15 N O6 COC(=O)CC[....
198 4G8N Kd = 63 nM G8M C7 H11 N O4 C1C[C@@H](....
199 6F28 Ki = 2.15 uM CG8 C10 H14 N4 O4 CN1CC2=C(C....
200 5EHM - OEM C5 H9 N O4 CN[C@H](CC....
201 5EHS - 2JJ C5 H12 N O5 P C(C[C@H](C....
202 5DTB - GLU C5 H9 N O4 C(CC(=O)O)....
203 4F2O Ki = 0.042 uM QUS C5 H7 N3 O5 C([C@@H](C....
204 3DP4 Kd = 43 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
205 4F22 Ki = 30.26 uM KAI C10 H15 N O4 CC(=C)[C@H....
206 4F3B Ki = 1.271 uM GLU C5 H9 N O4 C(CC(=O)O)....
207 4F2Q Ki = 0.042 uM QUS C5 H7 N3 O5 C([C@@H](C....
208 3RT8 - CWD C7 H8 Cl N3 O4 C1=C(C(=O)....
209 3M3F - P99 C16 H16 F2 N2 O4 S2 c1ccc(cc1)....
210 3LSX - PZI C6 H10 N2 O2 C1CC(=O)N(....
211 3LSW - GLU C5 H9 N O4 C(CC(=O)O)....
212 4H8I - 11W C20 H21 N3 O4 c1ccc(cc1)....
213 4BDQ - CYS C3 H7 N O2 S C([C@@H](C....
214 2XXW - GLU C5 H9 N O4 C(CC(=O)O)....
215 1SD3 - SYM C6 H10 N O4 C[C@H](C[C....
216 2XXX - GLU C5 H9 N O4 C(CC(=O)O)....
217 2XXR - GLU C5 H9 N O4 C(CC(=O)O)....
218 3QXM Ki = 33 nM NDZ C11 H17 N O8 C1[C@@H]2[....
219 1S9T Ki = 253 nM QUS C5 H7 N3 O5 C([C@@H](C....
220 4BDR - KAI C10 H15 N O4 CC(=C)[C@H....
221 2XXT - KAI C10 H15 N O4 CC(=C)[C@H....
222 5CMM - SYM C6 H10 N O4 C[C@H](C[C....
223 2XXU - GLU C5 H9 N O4 C(CC(=O)O)....
224 4BDN - GLU C5 H9 N O4 C(CC(=O)O)....
225 1S50 Ki = 1.4 uM GLU C5 H9 N O4 C(CC(=O)O)....
226 2XXV - KAI C10 H15 N O4 CC(=C)[C@H....
227 5CMK ic50 = 30 nM LY5 C16 H24 F2 N2 O4 C1C[C@H]2C....
228 4BDL - GLU C5 H9 N O4 C(CC(=O)O)....
229 1S7Y Ki = 1.4 uM GLU C5 H9 N O4 C(CC(=O)O)....
230 1TT1 Ki = 64.6 nM KAI C10 H15 N O4 CC(=C)[C@H....
231 5IKB Kd = 1.9 nM KAI C10 H15 N O4 CC(=C)[C@H....
232 5DT6 - GLU C5 H9 N O4 C(CC(=O)O)....
233 5ICT - GLU C5 H9 N O4 C(CC(=O)O)....
50% Homology Family (240)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 4O3B Ki = 0.82 uM GLU C5 H9 N O4 C(CC(=O)O)....
2 5CBS Kd = 3.9 uM E42 C15 H15 N O3 c1cc(cc(c1....
3 3PD8 Ki = 108 nM HA7 C7 H8 N2 O4 C1CN[C@@H]....
4 1P1O Kd = 1.74 uM QUS C5 H7 N3 O5 C([C@@H](C....
5 1MQH ic50 = 0.3 uM BWD C7 H8 Br N3 O4 C1=C(C(=O)....
6 1FTK ic50 = 14.5 uM KAI C10 H15 N O4 CC(=C)[C@H....
7 3TKD - CYZ C14 H16 Cl N3 O4 S2 c1c2c(cc(c....
8 1M5F ic50 = 14.8 nM AM1 C8 H10 N2 O5 Cc1c(c(no1....
9 5FTI - GLU C5 H9 N O4 C(CC(=O)O)....
10 1XHY Ki = 624 nM KAI C10 H15 N O4 CC(=C)[C@H....
11 1M5C ic50 = 0.5 uM BRH C6 H7 Br N2 O4 C(c1c(c(no....
12 1SYI Ki = 3330 nM CPW C10 H13 N3 O4 C1CC2=C(C1....
13 5O9A - 7M6 C9 H10 Cl F N2 O2 S c1cc2c(cc1....
14 1MY3 - BWD C7 H8 Br N3 O4 C1=C(C(=O)....
15 3ILU - HFZ C8 H8 F3 N3 O4 S2 c1c(c(cc2c....
16 3PMV - 557 C17 H22 F3 N3 O3 S C[C@H](CNS....
17 5H8S - 5YC C15 H16 N4 O S CCN(CC1=CC....
18 2XHD - GLU C5 H9 N O4 C(CC(=O)O)....
19 3B7D - CNI C9 H2 N4 O4 C1=C(C(=CC....
20 4U1Z - KAI C10 H15 N O4 CC(=C)[C@H....
21 1WVJ Ki = 185 nM IBC C11 H14 N2 O4 C1CC=C(c2c....
22 1P1U - AMQ C7 H10 N2 O4 Cc1c(c(no1....
23 4Q30 - NWD C7 H8 N4 O6 C1=C(C(=O)....
24 4U23 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
25 1MQG ic50 = 0.52 uM IWD C7 H8 I N3 O4 C1=C(C(=O)....
26 3BBR - BHY C20 H28 N2 O4 S2 C[C@@H](CN....
27 3LSF - PZI C6 H10 N2 O2 C1CC(=O)N(....
28 3PMX - 808 C18 H20 F3 N O3 S CC(C)S(=O)....
29 2ANJ - KAI C10 H15 N O4 CC(=C)[C@H....
30 2XX8 - 1NE C17 H18 F3 N3 O CN(C)C(=O)....
31 1P1Q Kd = 12.8 uM AMQ C7 H10 N2 O4 Cc1c(c(no1....
32 2AL5 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
33 5YBG ic50 = 0.03 uM 8SO C21 H30 N2 O4 S2 C[C@@H](CN....
34 1M5E ic50 = 20.1 nM AM1 C8 H10 N2 O5 Cc1c(c(no1....
35 3BKI ic50 = 7.6 uM FQX C8 H4 N4 O4 c1c2c(cc3c....
36 2AIX - U1K C10 H16 N2 O3 S CC(C)(C)c1....
37 3B6W - GLU C5 H9 N O4 C(CC(=O)O)....
38 2I3W - GLU C5 H9 N O4 C(CC(=O)O)....
39 3O6H - O25 C18 H22 F3 N5 O2 S CCNCc1cn(n....
40 3KGC - ZK1 C14 H15 F3 N3 O6 P c1c(c(cc2c....
41 3BFU Ki = 531 nM R2P C5 H7 N3 O3 S C(c1c(nsn1....
42 3UA8 ic50 = 14 nM 08W C15 H13 F3 N6 O5 S CNC(=O)c1c....
43 4LZ7 - GLU C5 H9 N O4 C(CC(=O)O)....
44 1FTL ic50 = 998 nM DNQ C8 H2 N4 O6 C1=C(C(=CC....
45 3B6Q - GLU C5 H9 N O4 C(CC(=O)O)....
46 3RN8 - RN8 C22 H16 N2 O4 S2 CCc1c(c(c(....
47 1P1W - AMQ C7 H10 N2 O4 Cc1c(c(no1....
48 1MQI ic50 = 23.53 nM FWD C7 H8 F N3 O4 C1=C(C(=O)....
49 3O29 - O29 C23 H30 F3 N5 O2 S CN(C)CCNC(....
50 1FTJ ic50 = 821 nM GLU C5 H9 N O4 C(CC(=O)O)....
51 3PD9 Ki = 494 nM HA5 C7 H8 N2 O4 C1c2c(onc2....
52 1M5B ic50 = 9.7 nM BN1 C8 H10 N6 O4 Cn1nc(nn1)....
53 3EN3 - KAI C10 H15 N O4 CC(=C)[C@H....
54 1SYH Ki = 393 nM CPW C10 H13 N3 O4 C1CC2=C(C1....
55 4X48 - XPF C18 H20 N2 O4 S2 CC(C)S(=O)....
56 3H6W - NS7 C19 H29 N3 O4 S2 Cc1cc2c(cc....
57 1MY4 - IWD C7 H8 I N3 O4 C1=C(C(=O)....
58 4IGT Ki = 40.8 uM 3ZA C9 H16 N2 O6 CN(C(=O)CC....
59 3M3L - P99 C16 H16 F2 N2 O4 S2 c1ccc(cc1)....
60 5CBR Kd = 1.8 uM 4ZK C14 H12 Cl2 N2 O3 c1c(cc(c(c....
61 4GXS - 0YS C18 H21 Cl2 N3 O9 c1c(cc(c(c....
62 4U21 - FWF C24 H36 N2 O4 S2 C[C@@H](CN....
63 4YMA - 4E5 C12 H13 N O5 c1c(cc(cc1....
64 1FW0 - KAI C10 H15 N O4 CC(=C)[C@H....
65 1LB8 - AMQ C7 H10 N2 O4 Cc1c(c(no1....
66 3FAS Ki = 171 nM GLU C5 H9 N O4 C(CC(=O)O)....
67 4U22 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
68 4ISU Ki = 0.21 mM IKM C12 H14 N2 O6 C1C=C[C@H]....
69 1MXU ic50 = 4 uM BWD C7 H8 Br N3 O4 C1=C(C(=O)....
70 4U4X Kd = 9.8 uM 3C2 C8 H11 N3 O2 S CCN1CNS(=O....
71 1MM7 ic50 = 20 nM QUS C5 H7 N3 O5 C([C@@H](C....
72 2XX9 - 1NF C19 H19 F4 N3 O c1cc(c(cc1....
73 3M3K - GLU C5 H9 N O4 C(CC(=O)O)....
74 2XXH - 1NG C20 H22 F3 N3 O c1cc(ccc1C....
75 5FHM - 5XP C15 H17 N7 O4 c1cc(cc(c1....
76 4N07 Kd = 0.35 uM 2J9 C10 H11 F N2 O2 S c1cc2c(cc1....
77 3IJO - GLU C5 H9 N O4 C(CC(=O)O)....
78 3RNN - RNN C16 H28 N2 O4 S2 CC(C)S(=O)....
79 2AL4 - QUS C5 H7 N3 O5 C([C@@H](C....
80 4LZ5 - GLU C5 H9 N O4 C(CC(=O)O)....
81 4U4S Kd = 1200 uM 3C1 C8 H11 N3 O2 S CCN1CNS(=O....
82 4G8M Kd = 12.8 nM G8M C7 H11 N O4 C1C[C@@H](....
83 3H6T - CYZ C14 H16 Cl N3 O4 S2 c1c2c(cc(c....
84 3O6G - O27 C23 H28 F3 N5 O2 S C1CCc2c(c(....
85 1NNP - CE2 C10 H15 N2 O4 CC(C)(C)c1....
86 5YBF Kd = 543 nM 8SR C16 H17 F3 N4 O2 S Cc1cc(nn1C....
87 1P1N Kd = 0.16 uM KAI C10 H15 N O4 CC(=C)[C@H....
88 1M5D ic50 = 9.2 uM BRH C6 H7 Br N2 O4 C(c1c(c(no....
89 3IK6 - GLU C5 H9 N O4 C(CC(=O)O)....
90 2XXI - JAC C18 H18 F3 N3 O2 c1cc(ccc1C....
91 4O3A Ki = 2.57 mM ASP C4 H7 N O4 C([C@@H](C....
92 3B6T - QUS C5 H7 N3 O5 C([C@@H](C....
93 4FAT - GLU C5 H9 N O4 C(CC(=O)O)....
94 3H6U - NS3 C18 H28 N4 O4 S2 Cc1cc2c(cc....
95 1NNK ic50 = 3.5 uM CE2 C10 H15 N2 O4 CC(C)(C)c1....
96 3FAT Ki = 22.8 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
97 3T9X - GLU C5 H9 N O4 C(CC(=O)O)....
98 1MY2 - AMQ C7 H10 N2 O4 Cc1c(c(no1....
99 3ILT - TRU C8 H8 Cl3 N3 O4 S2 c1c2c(cc(c....
100 3O6I - O26 C20 H29 N5 O2 S CC(C)(C)c1....
101 3DLN - GLU C5 H9 N O4 C(CC(=O)O)....
102 3RTW - NWD C7 H8 N4 O6 C1=C(C(=O)....
103 1MQD ic50 = 0.17 uM SHI C6 H8 N2 O4 c1c(c(no1)....
104 3T93 - GLU C5 H9 N O4 C(CC(=O)O)....
105 4F29 Ki = 0.168 uM QUS C5 H7 N3 O5 C([C@@H](C....
106 1MS7 ic50 = 0.17 uM SHI C6 H8 N2 O4 c1c(c(no1)....
107 3R7X ic50 = 0.082 uM QSN C12 H10 N6 O6 S CS(=O)(=O)....
108 3BFT Ki = 323 nM S2P C5 H7 N3 O3 S C(c1c(nsn1....
109 5JEI - FWD C7 H8 F N3 O4 C1=C(C(=O)....
110 3O28 - O28 C19 H21 F3 N4 O2 S C1CCc2c(c(....
111 4IY6 - MQS C15 H17 N3 O C[C@H]1CCC....
112 3LSL - PZI C6 H10 N2 O2 C1CC(=O)N(....
113 2XX7 - 1ND C19 H20 F3 N3 O c1cc(ccc1C....
114 1FTM Kd = 24.8 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
115 2GFE - GLU C5 H9 N O4 C(CC(=O)O)....
116 4F31 Ki = 2.08 uM KAI C10 H15 N O4 CC(=C)[C@H....
117 3T9U - CNI C9 H2 N4 O4 C1=C(C(=CC....
118 3T96 - IWD C7 H8 I N3 O4 C1=C(C(=O)....
119 3KFM - KAI C10 H15 N O4 CC(=C)[C@H....
120 2I3V - GLU C5 H9 N O4 C(CC(=O)O)....
121 3T9H - KAI C10 H15 N O4 CC(=C)[C@H....
122 3PMW - G69 C18 H22 F3 N3 O3 S CC(C)S(=O)....
123 3H6V - NS6 C18 H27 N3 O4 S2 CN1CCN(CC1....
124 1LBB - KAI C10 H15 N O4 CC(=C)[C@H....
125 5BUU - 4V6 C10 H13 Cl N2 O2 S C[C@@H]1N(....
126 3H03 ic50 = 135 uM UBP C10 H13 N3 O6 C1=CN(C(=O....
127 1LB9 - DNQ C8 H2 N4 O6 C1=C(C(=CC....
128 1N0T ic50 = 12.2 uM AT1 C11 H19 N2 O7 P CC(C)(C)c1....
129 3T9V - CNI C9 H2 N4 O4 C1=C(C(=CC....
130 1GR2 - KAI C10 H15 N O4 CC(=C)[C@H....
131 5OEW - GLU C5 H9 N O4 C(CC(=O)O)....
132 3IL1 - GLU C5 H9 N O4 C(CC(=O)O)....
133 3DP6 - GLU C5 H9 N O4 C(CC(=O)O)....
134 4O3C Ki = 2.57 mM ASP C4 H7 N O4 C([C@@H](C....
135 3RTF - CWD C7 H8 Cl N3 O4 C1=C(C(=O)....
136 6FAZ - GLU C5 H9 N O4 C(CC(=O)O)....
137 1MM6 ic50 = 20 nM QUS C5 H7 N3 O5 C([C@@H](C....
138 4F3G Ki = 3.44 uM KAI C10 H15 N O4 CC(=C)[C@H....
139 4IY5 - GLU C5 H9 N O4 C(CC(=O)O)....
140 4F39 Ki = 3.44 uM KAI C10 H15 N O4 CC(=C)[C@H....
141 5FHO - 5XN C14 H14 Cl N6 O4 c1cc(cc(c1....
142 2P2A Ki = 0.75 uM MP9 C14 H14 N6 O4 c1ccc(cc1)....
143 3TZA ic50 = 3.4 uM TZG C12 H13 Cl N2 O6 c1c(c(cc(c....
144 5NIH Ki = 237 nM 8VE C8 H11 N3 O4 CN1[C@H]2C....
145 3O2A - O30 C22 H28 F3 N5 O2 S C1CCc2c(c(....
146 4LZ8 - 1YX C19 H27 F N4 O4 S CC(C)S(=O)....
147 1MQJ ic50 = 4.76 uM HWD C7 H9 N3 O4 C1=CN(C(=O....
148 5NG9 Ki = 403 nM 8VN C7 H8 N2 O5 C1[C@H]2[C....
149 5NS9 - GLU C5 H9 N O4 C(CC(=O)O)....
150 4F1Y Kd = 0.96 uM CNI C9 H2 N4 O4 C1=C(C(=CC....
151 5ELV Kd = 0.16 uM 5PX C10 H12 N2 O3 S c1cc2c(cc1....
152 4U1O - KAI C10 H15 N O4 CC(=C)[C@H....
153 1LBC - GLU C5 H9 N O4 C(CC(=O)O)....
154 3TDJ - GLU C5 H9 N O4 C(CC(=O)O)....
155 5FHN - 5XO C15 H16 N6 O4 Cc1cccc(c1....
156 4QF9 Ki = 16.1 uM 35K C12 H13 N3 O4 c1cc2c(cc1....
157 1TXF Ki = 57.2 nM GLU C5 H9 N O4 C(CC(=O)O)....
158 3GBB Ki = 126 nM MS8 C11 H17 N O6 C1C[C@@H]2....
159 5MFQ - 2J9 C10 H11 F N2 O2 S c1cc2c(cc1....
160 3FVN Ki = 169 nM 9DX C11 H17 N O7 C1CO[C@@H]....
161 1YCJ - GLU C5 H9 N O4 C(CC(=O)O)....
162 3C35 - KAI C10 H15 N O4 CC(=C)[C@H....
163 5MFW - KAI C10 H15 N O4 CC(=C)[C@H....
164 3C31 - KAI C10 H15 N O4 CC(=C)[C@H....
165 3FV1 Ki = 0.5 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
166 3C34 - KAI C10 H15 N O4 CC(=C)[C@H....
167 2F36 - GLU C5 H9 N O4 C(CC(=O)O)....
168 3GBA Ki = 0.848 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
169 3FV2 Ki = 7.7 nM NDZ C11 H17 N O8 C1[C@@H]2[....
170 2QS4 Kd = 38 nM LY5 C16 H24 F2 N2 O4 C1C[C@H]2C....
171 2QS3 Kd = 1.4 nM UBE C20 H19 N3 O6 S CC1=CN(C(=....
172 2OJT - UBA C14 H15 N3 O6 S CC1=CN(C(=....
173 3C33 - KAI C10 H15 N O4 CC(=C)[C@H....
174 2WKY Ki = 2.57 nM IBC C11 H14 N2 O4 C1CC=C(c2c....
175 2PBW Ki = 5.56 nM DOQ C15 H21 N O6 C[C@H](C=C....
176 4YMB Ki = 0.62 uM 4E7 C15 H19 N O4 CCC[C@@H]1....
177 3FVG Ki = 128 nM MS8 C11 H17 N O6 C1C[C@@H]2....
178 3C36 - KAI C10 H15 N O4 CC(=C)[C@H....
179 2F34 Kd = 0.13 uM UBA C14 H15 N3 O6 S CC1=CN(C(=....
180 3C32 - KAI C10 H15 N O4 CC(=C)[C@H....
181 2QS2 Kd = 186 nM UBF C13 H12 Br N3 O6 S c1csc(c1CN....
182 4DLD Ki = 1.5 uM TZG C12 H13 Cl N2 O6 c1c(c(cc(c....
183 3FVK Ki = 1.5 nM 8DX C11 H17 N O7 C1[C@@H](C....
184 2ZNU Ki = 7.7 nM NDZ C11 H17 N O8 C1[C@@H]2[....
185 3S2V Ki = 157 nM 3HU C15 H13 N3 O6 S2 c1csc(c1CN....
186 2QS1 Kd = 33 nM UB1 C14 H13 Br2 N3 O6 S CC1=CN(C(=....
187 4E0X - KAI C10 H15 N O4 CC(=C)[C@H....
188 5MFV - KAI C10 H15 N O4 CC(=C)[C@H....
189 2ZNT Ki = 0.5 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
190 2F35 Kd = 3.94 uM UBC C15 H15 N3 O6 c1ccc(c(c1....
191 5NEB Ki = 85 nM 8VE C8 H11 N3 O4 CN1[C@H]2C....
192 1VSO Ki = 18980 nM AT1 C11 H19 N2 O7 P CC(C)(C)c1....
193 5CC2 Kd = 80 uM CKA C10 H6 Cl N O3 c1cc2c(cc1....
194 2V3U Kd = 1 mM DSN C3 H7 N O3 C([C@H](C(....
195 4MH5 Ki = 7.43 uM GGL C5 H9 N O4 C(CC(=O)O)....
196 3U92 - KAI C10 H15 N O4 CC(=C)[C@H....
197 4E0W - KAI C10 H15 N O4 CC(=C)[C@H....
198 5O4F Ki = 22 nM 8VE C8 H11 N3 O4 CN1[C@H]2C....
199 4NWC Ki = 1.74 uM 2QE C9 H15 N O6 COC(=O)CC[....
200 4G8N Kd = 63 nM G8M C7 H11 N O4 C1C[C@@H](....
201 6F28 Ki = 2.15 uM CG8 C10 H14 N4 O4 CN1CC2=C(C....
202 5CMB Kd = 28.3 nM GLY C2 H5 N O2 C(C(=O)O)N
203 4YKJ Ki = 37 uM ALA C3 H7 N O2 C[C@@H](C(....
204 4YKI Kd = 2.7 nM GLY C2 H5 N O2 C(C(=O)O)N
205 4YKP - GLY C2 H5 N O2 C(C(=O)O)N
206 5EHM - OEM C5 H9 N O4 CN[C@H](CC....
207 5EHS - 2JJ C5 H12 N O5 P C(C[C@H](C....
208 5DTB - GLU C5 H9 N O4 C(CC(=O)O)....
209 4F2O Ki = 0.042 uM QUS C5 H7 N3 O5 C([C@@H](C....
210 3DP4 Kd = 43 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
211 4F22 Ki = 30.26 uM KAI C10 H15 N O4 CC(=C)[C@H....
212 4F3B Ki = 1.271 uM GLU C5 H9 N O4 C(CC(=O)O)....
213 4F2Q Ki = 0.042 uM QUS C5 H7 N3 O5 C([C@@H](C....
214 3RT8 - CWD C7 H8 Cl N3 O4 C1=C(C(=O)....
215 3M3F - P99 C16 H16 F2 N2 O4 S2 c1ccc(cc1)....
216 3LSX - PZI C6 H10 N2 O2 C1CC(=O)N(....
217 3LSW - GLU C5 H9 N O4 C(CC(=O)O)....
218 4WXJ - GLU C5 H9 N O4 C(CC(=O)O)....
219 4H8I - 11W C20 H21 N3 O4 c1ccc(cc1)....
220 4BDQ - CYS C3 H7 N O2 S C([C@@H](C....
221 2XXW - GLU C5 H9 N O4 C(CC(=O)O)....
222 1SD3 - SYM C6 H10 N O4 C[C@H](C[C....
223 2XXX - GLU C5 H9 N O4 C(CC(=O)O)....
224 2XXR - GLU C5 H9 N O4 C(CC(=O)O)....
225 3QXM Ki = 33 nM NDZ C11 H17 N O8 C1[C@@H]2[....
226 1S9T Ki = 253 nM QUS C5 H7 N3 O5 C([C@@H](C....
227 4BDR - KAI C10 H15 N O4 CC(=C)[C@H....
228 2XXT - KAI C10 H15 N O4 CC(=C)[C@H....
229 5CMM - SYM C6 H10 N O4 C[C@H](C[C....
230 2XXU - GLU C5 H9 N O4 C(CC(=O)O)....
231 4BDN - GLU C5 H9 N O4 C(CC(=O)O)....
232 1S50 Ki = 1.4 uM GLU C5 H9 N O4 C(CC(=O)O)....
233 2XXV - KAI C10 H15 N O4 CC(=C)[C@H....
234 5CMK ic50 = 30 nM LY5 C16 H24 F2 N2 O4 C1C[C@H]2C....
235 4BDL - GLU C5 H9 N O4 C(CC(=O)O)....
236 1S7Y Ki = 1.4 uM GLU C5 H9 N O4 C(CC(=O)O)....
237 1TT1 Ki = 64.6 nM KAI C10 H15 N O4 CC(=C)[C@H....
238 5IKB Kd = 1.9 nM KAI C10 H15 N O4 CC(=C)[C@H....
239 5DT6 - GLU C5 H9 N O4 C(CC(=O)O)....
240 5ICT - GLU C5 H9 N O4 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NDZ; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 NDZ 1 1
2 DYH 0.630769 0.882353
3 9DX 0.587302 0.93617
4 8DX 0.507463 0.956522
5 MS8 0.469697 0.895833
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FV1; Ligand: DYH; Similar sites found with APoc: 173
This union binding pocket(no: 1) in the query (biounit: 3fv1.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1RVV INI None
2 1WUW TSU None
3 4G6I RS3 None
4 2EV9 SKM 0.78125
5 1CT9 GLN 1.17188
6 2VWT PYR 1.17188
7 4UZI IMD 1.95312
8 3JQF AX2 1.95312
9 3JQ8 DX3 1.95312
10 4CM9 YGL 1.95312
11 4CM4 4NR 1.95312
12 5I49 2KH 1.95312
13 4CLR FDB 1.95312
14 2VN9 GVD 1.95312
15 4CMI M4V 1.95312
16 3HWW AKG 1.95312
17 3JQB DX6 1.95312
18 3JQA DX4 1.95312
19 5XLA SIA 1.95312
20 2WD7 VGD 1.95312
21 4Z7X 3CX 2.10084
22 2Y7P SAL 2.29358
23 4NYT PC 2.30415
24 5TXR PLP 2.34375
25 3A06 FOM 2.34375
26 4KFU ACP 2.35849
27 3NOJ PYR 2.52101
28 2B99 RDL 2.5641
29 5GP0 GPP 2.68456
30 5E5U MLI 2.73438
31 4NZF ARB 2.73438
32 5MB4 NAG 2.73438
33 2POC BG6 2.73438
34 3TK1 GDP 2.73438
35 4WBD CIT 2.73438
36 5MB4 NDG 2.73438
37 4GNC ASO 2.73438
38 3ENV ABF 2.97872
39 4YG0 GAL NAG GAL BGC 3.04878
40 1MAI I3P 3.05344
41 1KJ8 GAR 3.125
42 4PPF FLC 3.125
43 4XG0 CIT 3.125
44 3LRE ADP 3.125
45 3JYY PPV 3.125
46 2XVE FAD 3.125
47 2I6U NVA 3.125
48 3RGG AIR 3.14465
49 2CHT TSA 3.14961
50 5HWK BEZ 3.33333
51 3W5J GDP 3.43137
52 3PTG 932 3.51562
53 3WMX THR 3.51562
54 4ADC PLP 3.51562
55 2WM1 13P 3.51562
56 4UP3 FAD 3.51562
57 2JAJ D20 3.51562
58 2F5X ASP 3.52564
59 3KCG NTP 3.82979
60 1B09 PC 3.8835
61 5NM7 GLY 3.90625
62 4R5Z PMP 3.90625
63 1VAY AZA 3.90625
64 4DCT GDP 3.90625
65 2PZE ATP 3.93013
66 5A96 GTP 4.01606
67 5ECS GSH 4.03587
68 2ZX2 RAM 4.10256
69 3W6G FLC 4.16667
70 3ITJ CIT 4.29688
71 5ME4 HP4 4.29688
72 3ITJ FAD 4.29688
73 1P9B GDP 4.29688
74 4NVP 7CH 4.30622
75 5YJ1 6EL 4.5045
76 5YIZ EF2 4.5045
77 5YJ0 EF2 4.5045
78 1Q19 SSC 4.6875
79 2WPB ZZI 4.6875
80 4UOX PLP 4.6875
81 1LK7 DER 4.80349
82 5ZZO FLC 4.97512
83 4TQK NAG 5.07812
84 2VPN 4CS 5.07812
85 1ZGS XMM 5.07812
86 3A8U PLP 5.07812
87 2IOR ADP 5.10638
88 1K4M CIT 5.16432
89 1I1Q TRP 5.20833
90 3JUC PCA 5.22876
91 1XX6 ADP 5.2356
92 3OF1 CMP 5.28455
93 3PB9 1BN 5.46875
94 3HUN ZZ7 5.85938
95 5OSW DIU 5.85938
96 5X20 AOT 5.85938
97 3MMH SME 5.98802
98 6HKE MLT 6.25
99 6HKE LMR 6.25
100 4NTO 1PW 6.28019
101 5AA4 6X4 6.64062
102 4AG5 ADP 6.64062
103 3BY9 SIN 6.64062
104 2AWN ADP 6.64062
105 4TXE 38F 6.64062
106 6C92 EGV 6.64062
107 3FXU TSU 7.21311
108 1WK9 TSB 7.53425
109 1KYV RBF 7.54717
110 1NXJ TLA 7.65027
111 2F7C CCU 7.72532
112 3K5I AIR 7.8125
113 3A4M ADP 7.8125
114 5W7Q GDP 7.8125
115 4KQ6 DLZ 7.82123
116 2JDU MFU 7.82609
117 5O74 GDP 8.12183
118 2B6N ALA PRO THR 8.20312
119 5YSN 5AD 8.20312
120 2DPY ADP 8.20312
121 1RRC ADP 8.59375
122 1VB3 KPA 8.59375
123 1H82 FAD 8.59375
124 1H82 GZZ 8.59375
125 1XXA ARG 8.97436
126 4UP4 GAL NAG 8.98438
127 4AMV F6R 8.98438
128 4UP4 NAG 8.98438
129 4UP4 NDG 8.98438
130 1MOQ GLP 8.98438
131 2Y65 ADP 8.98438
132 5ZI9 FLC 8.98438
133 5N1P 8GK 9.2233
134 2DVZ GLU 9.375
135 4K7O EKZ 9.52381
136 5H4S RAM 9.76562
137 2F9W PAU 9.76562
138 1HSL HIS 10.084
139 1WDI CIT 10.1562
140 4QM7 GTP 10.5263
141 6H1U ASP 10.9375
142 4U00 ADP 11.4754
143 5I34 GDP 11.7188
144 2E1A MSE 12
145 1XT8 CYS 12.5
146 2Q89 6CS 12.5
147 5NDB 8TW 12.8
148 4POW OP1 12.8906
149 1GXU 2HP 13.1868
150 3B8I OXL 13.2812
151 5TSH ADP 14.0625
152 5TSH ANP 14.0625
153 2Y7I ARG 14.8472
154 4C0R GDS 15.3226
155 4KQP GLN 15.9483
156 5C8W PCG 17.4825
157 5NC1 NAG 17.7215
158 2RI1 GLP 18.2979
159 4DZ1 DAL 18.3594
160 2KIN ADP 19
161 5L9O GOP 21.4844
162 6FLZ MMA 22.9167
163 5ORG 6DB 23.4375
164 2VHA GLU 25.3906
165 2YJP CYS 25.7732
166 6GPC ARG 34.127
167 3N26 ARG 35.3659
168 3VV5 SLZ 35.7692
169 4YMX ARG 38.2812
170 2YLN CYS 38.6719
171 1II5 GLU 45.0644
172 4ZV1 ARG 45.4936
173 1WDN GLN 46.4602
Pocket No.: 2; Query (leader) PDB : 3FV1; Ligand: DYH; Similar sites found with APoc: 19
This union binding pocket(no: 2) in the query (biounit: 3fv1.bio3) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4MUV PCG None
2 3QDV NDG 1.3986
3 4XFR CIT 3.125
4 1T5C ADP 3.90625
5 4AP9 1PS 3.9801
6 1LQY BB2 4.34783
7 2WR9 MAN MAN 5.46875
8 3CQD ATP 5.46875
9 2VVG ADP 5.46875
10 4TVD BGC 6.25
11 3IP8 B85 6.45161
12 2UVO NAG 7.01754
13 5JVB 2PO 7.8125
14 1I7M CG 10.4478
15 4UP5 94W 11.1111
16 4INI AMP 15.3846
17 4JX1 CAM 18.75
18 4JX1 CAH 18.75
19 6F1J EDG 20.3125
Pocket No.: 3; Query (leader) PDB : 3FV1; Ligand: DYH; 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: 3fv1.bio3) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3FV1; Ligand: DYH; 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: 3fv1.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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