Receptor
PDB id Resolution Class Description Source Keywords
1s50 1.65 Å NON-ENZYME: SIGNAL_HORMONE X-RAY STRUCTURE OF THE GLUR6 LIGAND BINDING CORE (S1S2A) IN COMPLEX WITH GLUTAMATE AT 1.65 A RESOLUTION RATTUS NORVEGICUS MEMBRANE PROTEIN
Ref.: CRYSTAL STRUCTURES OF THE GLUR5 AND GLUR6 LIGAND BINDING CORES: MOLECULAR MECHANISMS UNDERLYING KAINATE RECEPTOR SELECTIVITY NEURON V. 45 539 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLU A:999;
Valid;
none;
Ki = 1.4 uM
147.129 C5 H9 N O4 C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QXM 1.65 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HUMAN GLUK2 LIGAND-BINDING CORE IN COMP NOVEL MARINE-DERIVED TOXINS, NEODYSIHERBAINE A HOMO SAPIENS, SYNTHETIC, HOMO SAPIENS TWO DOMAINS LIGAND-BINDING MEMBRANE PROTEIN
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 (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 224 families.
1 3QXM Ki = 33 nM NDZ C11 H17 N O8 C1[C@@H]2[....
2 1S9T Ki = 253 nM QUS C5 H7 N3 O5 C([C@@H](C....
3 4BDR - KAI C10 H15 N O4 CC(=C)[C@H....
4 2XXT - KAI C10 H15 N O4 CC(=C)[C@H....
5 4H8I - 11W C20 H21 N3 O4 c1ccc(cc1)....
6 2XXU - GLU C5 H9 N O4 C(CC(=O)O)....
7 4BDN - GLU C5 H9 N O4 C(CC(=O)O)....
8 4BDQ - CYS C3 H7 N O2 S C([C@@H](C....
9 1S50 Ki = 1.4 uM GLU C5 H9 N O4 C(CC(=O)O)....
10 2XXW - GLU C5 H9 N O4 C(CC(=O)O)....
11 1SD3 - SYM C6 H10 N O4 C[C@H](C[C....
12 2XXV - KAI C10 H15 N O4 CC(=C)[C@H....
13 4BDL - GLU C5 H9 N O4 C(CC(=O)O)....
14 2XXX - GLU C5 H9 N O4 C(CC(=O)O)....
15 2XXR - GLU C5 H9 N O4 C(CC(=O)O)....
16 1S7Y Ki = 1.4 uM GLU C5 H9 N O4 C(CC(=O)O)....
17 1TT1 Ki = 64.6 nM KAI C10 H15 N O4 CC(=C)[C@H....
70% Homology Family (197)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 172 families.
1 4O3B Ki = 0.82 uM GLU C5 H9 N O4 C(CC(=O)O)....
2 3PD8 Ki = 108 nM HA7 C7 H8 N2 O4 C1CN[C@@H]....
3 1P1O Kd = 1.74 uM QUS C5 H7 N3 O5 C([C@@H](C....
4 4U22 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
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 4ISU Ki = 0.21 mM IKM C12 H14 N2 O6 C1C=C[C@H]....
10 1MXU ic50 = 4 uM BWD C7 H8 Br N3 O4 C1=C(C(=O)....
11 4U4X Kd = 9.8 uM 3C2 C8 H11 N3 O2 S CCN1CNS(=O....
12 1MM7 ic50 = 20 nM QUS C5 H7 N3 O5 C([C@@H](C....
13 1XHY Ki = 624 nM KAI C10 H15 N O4 CC(=C)[C@H....
14 1M5C ic50 = 0.5 uM BRH C6 H7 Br N2 O4 C(c1c(c(no....
15 2XX9 - 1NF C19 H19 F4 N3 O c1cc(c(cc1....
16 2XXH - 1NG C20 H22 F3 N3 O c1cc(ccc1C....
17 1SYI Ki = 3330 nM CPW C10 H13 N3 O4 C1CC2=C(C1....
18 1MY3 - BWD C7 H8 Br N3 O4 C1=C(C(=O)....
19 3ILU - HFZ C8 H8 F3 N3 O4 S2 c1c(c(cc2c....
20 4N07 Kd = 0.35 uM 2J9 C10 H11 F N2 O2 S c1cc2c(cc1....
21 3IJO - GLU C5 H9 N O4 C(CC(=O)O)....
22 3PMV - 557 C17 H22 F3 N3 O3 S C[C@H](CNS....
23 3RNN - RNN C16 H28 N2 O4 S2 CC(C)S(=O)....
24 2AL4 - QUS C5 H7 N3 O5 C([C@@H](C....
25 4LZ5 - GLU C5 H9 N O4 C(CC(=O)O)....
26 4U4S Kd = 1200 uM 3C1 C8 H11 N3 O2 S CCN1CNS(=O....
27 4G8M Kd = 12.8 nM G8M C7 H11 N O4 C1C[C@@H](....
28 3H6T - CYZ C14 H16 Cl N3 O4 S2 c1c2c(cc(c....
29 3O6G - O27 C23 H28 F3 N5 O2 S C1CCc2c(c(....
30 1NNP - CE2 C10 H15 N2 O4 CC(C)(C)c1....
31 2XHD - GLU C5 H9 N O4 C(CC(=O)O)....
32 3B7D - CNI C9 H2 N4 O4 C1=C(C(=CC....
33 1P1N Kd = 0.16 uM KAI C10 H15 N O4 CC(=C)[C@H....
34 1M5D ic50 = 9.2 uM BRH C6 H7 Br N2 O4 C(c1c(c(no....
35 4U1Z - KAI C10 H15 N O4 CC(=C)[C@H....
36 3IK6 - GLU C5 H9 N O4 C(CC(=O)O)....
37 2XXI - JAC C18 H18 F3 N3 O2 c1cc(ccc1C....
38 1WVJ Ki = 185 nM IBC C11 H14 N2 O4 C1CC=C(c2c....
39 1P1U - AMQ C7 H10 N2 O4 Cc1c(c(no1....
40 4O3A Ki = 2.57 mM ASP C4 H7 N O4 C([C@@H](C....
41 3B6T - QUS C5 H7 N3 O5 C([C@@H](C....
42 4Q30 - NWD C7 H8 N4 O6 C1=C(C(=O)....
43 4U23 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
44 4FAT - GLU C5 H9 N O4 C(CC(=O)O)....
45 3H6U - NS3 C18 H28 N4 O4 S2 Cc1cc2c(cc....
46 1NNK ic50 = 3.5 uM CE2 C10 H15 N2 O4 CC(C)(C)c1....
47 3FAT Ki = 22.8 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
48 1MQG ic50 = 0.52 uM IWD C7 H8 I N3 O4 C1=C(C(=O)....
49 3T9X - GLU C5 H9 N O4 C(CC(=O)O)....
50 1MY2 - AMQ C7 H10 N2 O4 Cc1c(c(no1....
51 3ILT - TRU C8 H8 Cl3 N3 O4 S2 c1c2c(cc(c....
52 3O6I - O26 C20 H29 N5 O2 S CC(C)(C)c1....
53 3BBR - BHY C20 H28 N2 O4 S2 C[C@@H](CN....
54 3RTW - NWD C7 H8 N4 O6 C1=C(C(=O)....
55 1MQD ic50 = 0.17 uM SHI C6 H8 N2 O4 c1c(c(no1)....
56 3T93 - GLU C5 H9 N O4 C(CC(=O)O)....
57 3LSF - PZI C6 H10 N2 O2 C1CC(=O)N(....
58 3PMX - 808 C18 H20 F3 N O3 S CC(C)S(=O)....
59 2ANJ - KAI C10 H15 N O4 CC(=C)[C@H....
60 1MS7 ic50 = 0.17 uM SHI C6 H8 N2 O4 c1c(c(no1)....
61 2XX8 - 1NE C17 H18 F3 N3 O CN(C)C(=O)....
62 3R7X ic50 = 0.082 uM QSN C12 H10 N6 O6 S CS(=O)(=O)....
63 3BFT Ki = 323 nM S2P C5 H7 N3 O3 S C(c1c(nsn1....
64 1P1Q Kd = 12.8 uM AMQ C7 H10 N2 O4 Cc1c(c(no1....
65 2AL5 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
66 1M5E ic50 = 20.1 nM AM1 C8 H10 N2 O5 Cc1c(c(no1....
67 3O28 - O28 C19 H21 F3 N4 O2 S C1CCc2c(c(....
68 4IY6 - MQS C15 H17 N3 O C[C@H]1CCC....
69 3BKI ic50 = 7.6 uM FQX C8 H4 N4 O4 c1c2c(cc3c....
70 3LSL - PZI C6 H10 N2 O2 C1CC(=O)N(....
71 2XX7 - 1ND C19 H20 F3 N3 O c1cc(ccc1C....
72 2AIX - U1K C10 H16 N2 O3 S CC(C)(C)c1....
73 1FTM Kd = 24.8 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
74 2GFE - GLU C5 H9 N O4 C(CC(=O)O)....
75 3B6W - GLU C5 H9 N O4 C(CC(=O)O)....
76 3T9U - CNI C9 H2 N4 O4 C1=C(C(=CC....
77 2I3W - GLU C5 H9 N O4 C(CC(=O)O)....
78 3T96 - IWD C7 H8 I N3 O4 C1=C(C(=O)....
79 3O6H - O25 C18 H22 F3 N5 O2 S CCNCc1cn(n....
80 3KFM - KAI C10 H15 N O4 CC(=C)[C@H....
81 2I3V - GLU C5 H9 N O4 C(CC(=O)O)....
82 3KGC - ZK1 C14 H15 F3 N3 O6 P c1c(c(cc2c....
83 3T9H - KAI C10 H15 N O4 CC(=C)[C@H....
84 3PMW - G69 C18 H22 F3 N3 O3 S CC(C)S(=O)....
85 3H6V - NS6 C18 H27 N3 O4 S2 CN1CCN(CC1....
86 3BFU Ki = 531 nM R2P C5 H7 N3 O3 S C(c1c(nsn1....
87 3UA8 ic50 = 14 nM 08W C15 H13 F3 N6 O5 S CNC(=O)c1c....
88 1LBB - KAI C10 H15 N O4 CC(=C)[C@H....
89 4LZ7 - GLU C5 H9 N O4 C(CC(=O)O)....
90 3H03 ic50 = 135 uM UBP C10 H13 N3 O6 C1=CN(C(=O....
91 3M3F - P99 C16 H16 F2 N2 O4 S2 c1ccc(cc1)....
92 1FTL ic50 = 998 nM DNQ C8 H2 N4 O6 C1=C(C(=CC....
93 1LB9 - DNQ C8 H2 N4 O6 C1=C(C(=CC....
94 3B6Q - GLU C5 H9 N O4 C(CC(=O)O)....
95 1N0T ic50 = 12.2 uM AT1 C11 H19 N2 O7 P CC(C)(C)c1....
96 3T9V - CNI C9 H2 N4 O4 C1=C(C(=CC....
97 1GR2 - KAI C10 H15 N O4 CC(=C)[C@H....
98 3RN8 - RN8 C22 H16 N2 O4 S2 CCc1c(c(c(....
99 1P1W - AMQ C7 H10 N2 O4 Cc1c(c(no1....
100 3LSX - PZI C6 H10 N2 O2 C1CC(=O)N(....
101 1MQI ic50 = 23.53 nM FWD C7 H8 F N3 O4 C1=C(C(=O)....
102 3O29 - O29 C23 H30 F3 N5 O2 S CN(C)CCNC(....
103 3IL1 - GLU C5 H9 N O4 C(CC(=O)O)....
104 1FTJ ic50 = 821 nM GLU C5 H9 N O4 C(CC(=O)O)....
105 3DP6 - GLU C5 H9 N O4 C(CC(=O)O)....
106 4O3C Ki = 2.57 mM ASP C4 H7 N O4 C([C@@H](C....
107 3RTF - CWD C7 H8 Cl N3 O4 C1=C(C(=O)....
108 1MM6 ic50 = 20 nM QUS C5 H7 N3 O5 C([C@@H](C....
109 3PD9 Ki = 494 nM HA5 C7 H8 N2 O4 C1c2c(onc2....
110 4F3G Ki = 3.44 uM KAI C10 H15 N O4 CC(=C)[C@H....
111 1M5B ic50 = 9.7 nM BN1 C8 H10 N6 O4 Cn1nc(nn1)....
112 4IY5 - GLU C5 H9 N O4 C(CC(=O)O)....
113 4F39 Ki = 3.44 uM KAI C10 H15 N O4 CC(=C)[C@H....
114 3EN3 - KAI C10 H15 N O4 CC(=C)[C@H....
115 2P2A Ki = 0.75 uM MP9 C14 H14 N6 O4 c1ccc(cc1)....
116 1SYH Ki = 393 nM CPW C10 H13 N3 O4 C1CC2=C(C1....
117 3TZA ic50 = 3.4 uM TZG C12 H13 Cl N2 O6 c1c(c(cc(c....
118 3H6W - NS7 C19 H29 N3 O4 S2 Cc1cc2c(cc....
119 1MY4 - IWD C7 H8 I N3 O4 C1=C(C(=O)....
120 4IGT Ki = 40.8 uM 3ZA C9 H16 N2 O6 CN(C(=O)CC....
121 3M3L - P99 C16 H16 F2 N2 O4 S2 c1ccc(cc1)....
122 3O2A - O30 C22 H28 F3 N5 O2 S C1CCc2c(c(....
123 4LZ8 - 1YX C19 H27 F N4 O4 S CC(C)S(=O)....
124 1MQJ ic50 = 4.76 uM HWD C7 H9 N3 O4 C1=CN(C(=O....
125 4F1Y Kd = 0.96 uM CNI C9 H2 N4 O4 C1=C(C(=CC....
126 4GXS - 0YS C18 H21 Cl2 N3 O9 c1c(cc(c(c....
127 4U21 - FWF C24 H36 N2 O4 S2 C[C@@H](CN....
128 4U1O - KAI C10 H15 N O4 CC(=C)[C@H....
129 1FW0 - KAI C10 H15 N O4 CC(=C)[C@H....
130 1LB8 - AMQ C7 H10 N2 O4 Cc1c(c(no1....
131 1LBC - GLU C5 H9 N O4 C(CC(=O)O)....
132 3TDJ - GLU C5 H9 N O4 C(CC(=O)O)....
133 3QXM Ki = 33 nM NDZ C11 H17 N O8 C1[C@@H]2[....
134 1S9T Ki = 253 nM QUS C5 H7 N3 O5 C([C@@H](C....
135 4BDR - KAI C10 H15 N O4 CC(=C)[C@H....
136 2XXT - KAI C10 H15 N O4 CC(=C)[C@H....
137 4H8I - 11W C20 H21 N3 O4 c1ccc(cc1)....
138 2XXU - GLU C5 H9 N O4 C(CC(=O)O)....
139 4BDN - GLU C5 H9 N O4 C(CC(=O)O)....
140 4BDQ - CYS C3 H7 N O2 S C([C@@H](C....
141 1S50 Ki = 1.4 uM GLU C5 H9 N O4 C(CC(=O)O)....
142 2XXW - GLU C5 H9 N O4 C(CC(=O)O)....
143 1SD3 - SYM C6 H10 N O4 C[C@H](C[C....
144 2XXV - KAI C10 H15 N O4 CC(=C)[C@H....
145 4BDL - GLU C5 H9 N O4 C(CC(=O)O)....
146 2XXX - GLU C5 H9 N O4 C(CC(=O)O)....
147 2XXR - GLU C5 H9 N O4 C(CC(=O)O)....
148 1S7Y Ki = 1.4 uM GLU C5 H9 N O4 C(CC(=O)O)....
149 1TT1 Ki = 64.6 nM KAI C10 H15 N O4 CC(=C)[C@H....
150 3FAS Ki = 171 nM GLU C5 H9 N O4 C(CC(=O)O)....
151 3LSW - GLU C5 H9 N O4 C(CC(=O)O)....
152 3M3K - GLU C5 H9 N O4 C(CC(=O)O)....
153 4F2O Ki = 0.042 uM QUS C5 H7 N3 O5 C([C@@H](C....
154 3DP4 Kd = 43 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
155 4F22 Ki = 30.26 uM KAI C10 H15 N O4 CC(=C)[C@H....
156 4F3B Ki = 1.271 uM GLU C5 H9 N O4 C(CC(=O)O)....
157 4F2Q Ki = 0.042 uM QUS C5 H7 N3 O5 C([C@@H](C....
158 3DLN - GLU C5 H9 N O4 C(CC(=O)O)....
159 4F29 Ki = 0.168 uM QUS C5 H7 N3 O5 C([C@@H](C....
160 3RT8 - CWD C7 H8 Cl N3 O4 C1=C(C(=O)....
161 4F31 Ki = 2.08 uM KAI C10 H15 N O4 CC(=C)[C@H....
162 4MH5 Ki = 7.43 uM GGL C5 H9 N O4 C(CC(=O)O)....
163 4NWC Ki = 1.74 uM 2QE C9 H15 N O6 COC(=O)CC[....
164 3U92 - KAI C10 H15 N O4 CC(=C)[C@H....
165 4E0W - KAI C10 H15 N O4 CC(=C)[C@H....
166 4G8N Kd = 63 nM G8M C7 H11 N O4 C1C[C@@H](....
167 1TXF Ki = 57.2 nM GLU C5 H9 N O4 C(CC(=O)O)....
168 3GBB Ki = 126 nM MS8 C11 H17 N O6 C1C[C@@H]2....
169 2QS3 Kd = 1.4 nM UBE C20 H19 N3 O6 S CC1=CN(C(=....
170 2OJT - UBA C14 H15 N3 O6 S CC1=CN(C(=....
171 3C33 - KAI C10 H15 N O4 CC(=C)[C@H....
172 2WKY Ki = 2.57 nM IBC C11 H14 N2 O4 C1CC=C(c2c....
173 2PBW Ki = 5.56 nM DOQ C15 H21 N O6 C[C@H](C=C....
174 3FVG Ki = 128 nM MS8 C11 H17 N O6 C1C[C@@H]2....
175 3C36 - KAI C10 H15 N O4 CC(=C)[C@H....
176 2F34 Kd = 0.13 uM UBA C14 H15 N3 O6 S CC1=CN(C(=....
177 3C32 - KAI C10 H15 N O4 CC(=C)[C@H....
178 2QS2 Kd = 186 nM UBF C13 H12 Br N3 O6 S c1csc(c1CN....
179 3FVN Ki = 169 nM 9DX C11 H17 N O7 C1CO[C@@H]....
180 1YCJ - GLU C5 H9 N O4 C(CC(=O)O)....
181 4DLD Ki = 1.5 uM TZG C12 H13 Cl N2 O6 c1c(c(cc(c....
182 3FVK Ki = 1.5 nM 8DX C11 H17 N O7 C1[C@@H](C....
183 2ZNU Ki = 7.7 nM NDZ C11 H17 N O8 C1[C@@H]2[....
184 3S2V Ki = 157 nM 3HU C15 H13 N3 O6 S2 c1csc(c1CN....
185 3C35 - KAI C10 H15 N O4 CC(=C)[C@H....
186 3C31 - KAI C10 H15 N O4 CC(=C)[C@H....
187 3FV1 Ki = 0.5 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
188 2QS1 Kd = 33 nM UB1 C14 H13 Br2 N3 O6 S CC1=CN(C(=....
189 4E0X - KAI C10 H15 N O4 CC(=C)[C@H....
190 3C34 - KAI C10 H15 N O4 CC(=C)[C@H....
191 2F36 - GLU C5 H9 N O4 C(CC(=O)O)....
192 2ZNT Ki = 0.5 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
193 2F35 Kd = 3.94 uM UBC C15 H15 N3 O6 c1ccc(c(c1....
194 3GBA Ki = 0.848 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
195 3FV2 Ki = 7.7 nM NDZ C11 H17 N O8 C1[C@@H]2[....
196 1VSO Ki = 18980 nM AT1 C11 H19 N2 O7 P CC(C)(C)c1....
197 2QS4 Kd = 38 nM LY5 C16 H24 F2 N2 O4 C1C[C@H]2C....
50% Homology Family (198)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 145 families.
1 4O3B Ki = 0.82 uM GLU C5 H9 N O4 C(CC(=O)O)....
2 3PD8 Ki = 108 nM HA7 C7 H8 N2 O4 C1CN[C@@H]....
3 1P1O Kd = 1.74 uM QUS C5 H7 N3 O5 C([C@@H](C....
4 4U22 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
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 4ISU Ki = 0.21 mM IKM C12 H14 N2 O6 C1C=C[C@H]....
10 1MXU ic50 = 4 uM BWD C7 H8 Br N3 O4 C1=C(C(=O)....
11 4U4X Kd = 9.8 uM 3C2 C8 H11 N3 O2 S CCN1CNS(=O....
12 1MM7 ic50 = 20 nM QUS C5 H7 N3 O5 C([C@@H](C....
13 1XHY Ki = 624 nM KAI C10 H15 N O4 CC(=C)[C@H....
14 1M5C ic50 = 0.5 uM BRH C6 H7 Br N2 O4 C(c1c(c(no....
15 2XX9 - 1NF C19 H19 F4 N3 O c1cc(c(cc1....
16 2XXH - 1NG C20 H22 F3 N3 O c1cc(ccc1C....
17 1SYI Ki = 3330 nM CPW C10 H13 N3 O4 C1CC2=C(C1....
18 1MY3 - BWD C7 H8 Br N3 O4 C1=C(C(=O)....
19 3ILU - HFZ C8 H8 F3 N3 O4 S2 c1c(c(cc2c....
20 4N07 Kd = 0.35 uM 2J9 C10 H11 F N2 O2 S c1cc2c(cc1....
21 3IJO - GLU C5 H9 N O4 C(CC(=O)O)....
22 3PMV - 557 C17 H22 F3 N3 O3 S C[C@H](CNS....
23 3RNN - RNN C16 H28 N2 O4 S2 CC(C)S(=O)....
24 2AL4 - QUS C5 H7 N3 O5 C([C@@H](C....
25 4LZ5 - GLU C5 H9 N O4 C(CC(=O)O)....
26 4U4S Kd = 1200 uM 3C1 C8 H11 N3 O2 S CCN1CNS(=O....
27 4G8M Kd = 12.8 nM G8M C7 H11 N O4 C1C[C@@H](....
28 3H6T - CYZ C14 H16 Cl N3 O4 S2 c1c2c(cc(c....
29 3O6G - O27 C23 H28 F3 N5 O2 S C1CCc2c(c(....
30 1NNP - CE2 C10 H15 N2 O4 CC(C)(C)c1....
31 2XHD - GLU C5 H9 N O4 C(CC(=O)O)....
32 3B7D - CNI C9 H2 N4 O4 C1=C(C(=CC....
33 1P1N Kd = 0.16 uM KAI C10 H15 N O4 CC(=C)[C@H....
34 1M5D ic50 = 9.2 uM BRH C6 H7 Br N2 O4 C(c1c(c(no....
35 4U1Z - KAI C10 H15 N O4 CC(=C)[C@H....
36 3IK6 - GLU C5 H9 N O4 C(CC(=O)O)....
37 2XXI - JAC C18 H18 F3 N3 O2 c1cc(ccc1C....
38 1WVJ Ki = 185 nM IBC C11 H14 N2 O4 C1CC=C(c2c....
39 1P1U - AMQ C7 H10 N2 O4 Cc1c(c(no1....
40 4O3A Ki = 2.57 mM ASP C4 H7 N O4 C([C@@H](C....
41 3B6T - QUS C5 H7 N3 O5 C([C@@H](C....
42 4Q30 - NWD C7 H8 N4 O6 C1=C(C(=O)....
43 4U23 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
44 4FAT - GLU C5 H9 N O4 C(CC(=O)O)....
45 3H6U - NS3 C18 H28 N4 O4 S2 Cc1cc2c(cc....
46 1NNK ic50 = 3.5 uM CE2 C10 H15 N2 O4 CC(C)(C)c1....
47 3FAT Ki = 22.8 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
48 1MQG ic50 = 0.52 uM IWD C7 H8 I N3 O4 C1=C(C(=O)....
49 3T9X - GLU C5 H9 N O4 C(CC(=O)O)....
50 1MY2 - AMQ C7 H10 N2 O4 Cc1c(c(no1....
51 3ILT - TRU C8 H8 Cl3 N3 O4 S2 c1c2c(cc(c....
52 3O6I - O26 C20 H29 N5 O2 S CC(C)(C)c1....
53 3BBR - BHY C20 H28 N2 O4 S2 C[C@@H](CN....
54 3RTW - NWD C7 H8 N4 O6 C1=C(C(=O)....
55 1MQD ic50 = 0.17 uM SHI C6 H8 N2 O4 c1c(c(no1)....
56 3T93 - GLU C5 H9 N O4 C(CC(=O)O)....
57 3LSF - PZI C6 H10 N2 O2 C1CC(=O)N(....
58 3PMX - 808 C18 H20 F3 N O3 S CC(C)S(=O)....
59 2ANJ - KAI C10 H15 N O4 CC(=C)[C@H....
60 1MS7 ic50 = 0.17 uM SHI C6 H8 N2 O4 c1c(c(no1)....
61 2XX8 - 1NE C17 H18 F3 N3 O CN(C)C(=O)....
62 3R7X ic50 = 0.082 uM QSN C12 H10 N6 O6 S CS(=O)(=O)....
63 3BFT Ki = 323 nM S2P C5 H7 N3 O3 S C(c1c(nsn1....
64 1P1Q Kd = 12.8 uM AMQ C7 H10 N2 O4 Cc1c(c(no1....
65 2AL5 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
66 1M5E ic50 = 20.1 nM AM1 C8 H10 N2 O5 Cc1c(c(no1....
67 3O28 - O28 C19 H21 F3 N4 O2 S C1CCc2c(c(....
68 4IY6 - MQS C15 H17 N3 O C[C@H]1CCC....
69 3BKI ic50 = 7.6 uM FQX C8 H4 N4 O4 c1c2c(cc3c....
70 3LSL - PZI C6 H10 N2 O2 C1CC(=O)N(....
71 2XX7 - 1ND C19 H20 F3 N3 O c1cc(ccc1C....
72 2AIX - U1K C10 H16 N2 O3 S CC(C)(C)c1....
73 1FTM Kd = 24.8 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
74 2GFE - GLU C5 H9 N O4 C(CC(=O)O)....
75 3B6W - GLU C5 H9 N O4 C(CC(=O)O)....
76 3T9U - CNI C9 H2 N4 O4 C1=C(C(=CC....
77 2I3W - GLU C5 H9 N O4 C(CC(=O)O)....
78 3T96 - IWD C7 H8 I N3 O4 C1=C(C(=O)....
79 3O6H - O25 C18 H22 F3 N5 O2 S CCNCc1cn(n....
80 3KFM - KAI C10 H15 N O4 CC(=C)[C@H....
81 2I3V - GLU C5 H9 N O4 C(CC(=O)O)....
82 3KGC - ZK1 C14 H15 F3 N3 O6 P c1c(c(cc2c....
83 3T9H - KAI C10 H15 N O4 CC(=C)[C@H....
84 3PMW - G69 C18 H22 F3 N3 O3 S CC(C)S(=O)....
85 3H6V - NS6 C18 H27 N3 O4 S2 CN1CCN(CC1....
86 3BFU Ki = 531 nM R2P C5 H7 N3 O3 S C(c1c(nsn1....
87 3UA8 ic50 = 14 nM 08W C15 H13 F3 N6 O5 S CNC(=O)c1c....
88 1LBB - KAI C10 H15 N O4 CC(=C)[C@H....
89 4LZ7 - GLU C5 H9 N O4 C(CC(=O)O)....
90 3H03 ic50 = 135 uM UBP C10 H13 N3 O6 C1=CN(C(=O....
91 3M3F - P99 C16 H16 F2 N2 O4 S2 c1ccc(cc1)....
92 1FTL ic50 = 998 nM DNQ C8 H2 N4 O6 C1=C(C(=CC....
93 1LB9 - DNQ C8 H2 N4 O6 C1=C(C(=CC....
94 3B6Q - GLU C5 H9 N O4 C(CC(=O)O)....
95 1N0T ic50 = 12.2 uM AT1 C11 H19 N2 O7 P CC(C)(C)c1....
96 3T9V - CNI C9 H2 N4 O4 C1=C(C(=CC....
97 1GR2 - KAI C10 H15 N O4 CC(=C)[C@H....
98 3RN8 - RN8 C22 H16 N2 O4 S2 CCc1c(c(c(....
99 1P1W - AMQ C7 H10 N2 O4 Cc1c(c(no1....
100 3LSX - PZI C6 H10 N2 O2 C1CC(=O)N(....
101 1MQI ic50 = 23.53 nM FWD C7 H8 F N3 O4 C1=C(C(=O)....
102 3O29 - O29 C23 H30 F3 N5 O2 S CN(C)CCNC(....
103 3IL1 - GLU C5 H9 N O4 C(CC(=O)O)....
104 1FTJ ic50 = 821 nM GLU C5 H9 N O4 C(CC(=O)O)....
105 3DP6 - GLU C5 H9 N O4 C(CC(=O)O)....
106 4O3C Ki = 2.57 mM ASP C4 H7 N O4 C([C@@H](C....
107 3RTF - CWD C7 H8 Cl N3 O4 C1=C(C(=O)....
108 1MM6 ic50 = 20 nM QUS C5 H7 N3 O5 C([C@@H](C....
109 3PD9 Ki = 494 nM HA5 C7 H8 N2 O4 C1c2c(onc2....
110 4F3G Ki = 3.44 uM KAI C10 H15 N O4 CC(=C)[C@H....
111 1M5B ic50 = 9.7 nM BN1 C8 H10 N6 O4 Cn1nc(nn1)....
112 4IY5 - GLU C5 H9 N O4 C(CC(=O)O)....
113 4F39 Ki = 3.44 uM KAI C10 H15 N O4 CC(=C)[C@H....
114 3EN3 - KAI C10 H15 N O4 CC(=C)[C@H....
115 2P2A Ki = 0.75 uM MP9 C14 H14 N6 O4 c1ccc(cc1)....
116 1SYH Ki = 393 nM CPW C10 H13 N3 O4 C1CC2=C(C1....
117 3TZA ic50 = 3.4 uM TZG C12 H13 Cl N2 O6 c1c(c(cc(c....
118 3H6W - NS7 C19 H29 N3 O4 S2 Cc1cc2c(cc....
119 1MY4 - IWD C7 H8 I N3 O4 C1=C(C(=O)....
120 4IGT Ki = 40.8 uM 3ZA C9 H16 N2 O6 CN(C(=O)CC....
121 3M3L - P99 C16 H16 F2 N2 O4 S2 c1ccc(cc1)....
122 3O2A - O30 C22 H28 F3 N5 O2 S C1CCc2c(c(....
123 4LZ8 - 1YX C19 H27 F N4 O4 S CC(C)S(=O)....
124 1MQJ ic50 = 4.76 uM HWD C7 H9 N3 O4 C1=CN(C(=O....
125 4F1Y Kd = 0.96 uM CNI C9 H2 N4 O4 C1=C(C(=CC....
126 4GXS - 0YS C18 H21 Cl2 N3 O9 c1c(cc(c(c....
127 4U21 - FWF C24 H36 N2 O4 S2 C[C@@H](CN....
128 4U1O - KAI C10 H15 N O4 CC(=C)[C@H....
129 1FW0 - KAI C10 H15 N O4 CC(=C)[C@H....
130 1LB8 - AMQ C7 H10 N2 O4 Cc1c(c(no1....
131 1LBC - GLU C5 H9 N O4 C(CC(=O)O)....
132 3TDJ - GLU C5 H9 N O4 C(CC(=O)O)....
133 3QXM Ki = 33 nM NDZ C11 H17 N O8 C1[C@@H]2[....
134 1S9T Ki = 253 nM QUS C5 H7 N3 O5 C([C@@H](C....
135 4BDR - KAI C10 H15 N O4 CC(=C)[C@H....
136 2XXT - KAI C10 H15 N O4 CC(=C)[C@H....
137 4H8I - 11W C20 H21 N3 O4 c1ccc(cc1)....
138 2XXU - GLU C5 H9 N O4 C(CC(=O)O)....
139 4BDN - GLU C5 H9 N O4 C(CC(=O)O)....
140 4BDQ - CYS C3 H7 N O2 S C([C@@H](C....
141 1S50 Ki = 1.4 uM GLU C5 H9 N O4 C(CC(=O)O)....
142 2XXW - GLU C5 H9 N O4 C(CC(=O)O)....
143 1SD3 - SYM C6 H10 N O4 C[C@H](C[C....
144 2XXV - KAI C10 H15 N O4 CC(=C)[C@H....
145 4BDL - GLU C5 H9 N O4 C(CC(=O)O)....
146 2XXX - GLU C5 H9 N O4 C(CC(=O)O)....
147 2XXR - GLU C5 H9 N O4 C(CC(=O)O)....
148 1S7Y Ki = 1.4 uM GLU C5 H9 N O4 C(CC(=O)O)....
149 1TT1 Ki = 64.6 nM KAI C10 H15 N O4 CC(=C)[C@H....
150 3FAS Ki = 171 nM GLU C5 H9 N O4 C(CC(=O)O)....
151 3LSW - GLU C5 H9 N O4 C(CC(=O)O)....
152 3M3K - GLU C5 H9 N O4 C(CC(=O)O)....
153 4F2O Ki = 0.042 uM QUS C5 H7 N3 O5 C([C@@H](C....
154 3DP4 Kd = 43 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
155 4F22 Ki = 30.26 uM KAI C10 H15 N O4 CC(=C)[C@H....
156 4F3B Ki = 1.271 uM GLU C5 H9 N O4 C(CC(=O)O)....
157 4F2Q Ki = 0.042 uM QUS C5 H7 N3 O5 C([C@@H](C....
158 3DLN - GLU C5 H9 N O4 C(CC(=O)O)....
159 4F29 Ki = 0.168 uM QUS C5 H7 N3 O5 C([C@@H](C....
160 3RT8 - CWD C7 H8 Cl N3 O4 C1=C(C(=O)....
161 4F31 Ki = 2.08 uM KAI C10 H15 N O4 CC(=C)[C@H....
162 4MH5 Ki = 7.43 uM GGL C5 H9 N O4 C(CC(=O)O)....
163 4NWC Ki = 1.74 uM 2QE C9 H15 N O6 COC(=O)CC[....
164 3U92 - KAI C10 H15 N O4 CC(=C)[C@H....
165 4E0W - KAI C10 H15 N O4 CC(=C)[C@H....
166 4G8N Kd = 63 nM G8M C7 H11 N O4 C1C[C@@H](....
167 2V3U Kd = 1 mM DSN C3 H7 N O3 C([C@H](C(....
168 1TXF Ki = 57.2 nM GLU C5 H9 N O4 C(CC(=O)O)....
169 3GBB Ki = 126 nM MS8 C11 H17 N O6 C1C[C@@H]2....
170 2QS3 Kd = 1.4 nM UBE C20 H19 N3 O6 S CC1=CN(C(=....
171 2OJT - UBA C14 H15 N3 O6 S CC1=CN(C(=....
172 3C33 - KAI C10 H15 N O4 CC(=C)[C@H....
173 2WKY Ki = 2.57 nM IBC C11 H14 N2 O4 C1CC=C(c2c....
174 2PBW Ki = 5.56 nM DOQ C15 H21 N O6 C[C@H](C=C....
175 3FVG Ki = 128 nM MS8 C11 H17 N O6 C1C[C@@H]2....
176 3C36 - KAI C10 H15 N O4 CC(=C)[C@H....
177 2F34 Kd = 0.13 uM UBA C14 H15 N3 O6 S CC1=CN(C(=....
178 3C32 - KAI C10 H15 N O4 CC(=C)[C@H....
179 2QS2 Kd = 186 nM UBF C13 H12 Br N3 O6 S c1csc(c1CN....
180 3FVN Ki = 169 nM 9DX C11 H17 N O7 C1CO[C@@H]....
181 1YCJ - GLU C5 H9 N O4 C(CC(=O)O)....
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 3C35 - KAI C10 H15 N O4 CC(=C)[C@H....
187 3C31 - KAI C10 H15 N O4 CC(=C)[C@H....
188 3FV1 Ki = 0.5 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
189 2QS1 Kd = 33 nM UB1 C14 H13 Br2 N3 O6 S CC1=CN(C(=....
190 4E0X - KAI C10 H15 N O4 CC(=C)[C@H....
191 3C34 - KAI C10 H15 N O4 CC(=C)[C@H....
192 2F36 - GLU C5 H9 N O4 C(CC(=O)O)....
193 2ZNT Ki = 0.5 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
194 2F35 Kd = 3.94 uM UBC C15 H15 N3 O6 c1ccc(c(c1....
195 3GBA Ki = 0.848 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
196 3FV2 Ki = 7.7 nM NDZ C11 H17 N O8 C1[C@@H]2[....
197 1VSO Ki = 18980 nM AT1 C11 H19 N2 O7 P CC(C)(C)c1....
198 2QS4 Kd = 38 nM LY5 C16 H24 F2 N2 O4 C1C[C@H]2C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLU; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 GLU 1 1
2 DGL 1 1
3 GGL 1 1
4 GLN 0.62963 0.821429
5 DGN 0.62963 0.821429
6 ONL 0.586207 0.821429
7 11C 0.566667 0.96
8 HCS 0.555556 0.714286
9 NPI 0.53125 0.923077
10 HGA 0.53125 0.666667
11 HSE 0.518519 0.758621
12 DAB 0.518519 0.666667
13 MEQ 0.515152 0.71875
14 3O3 0.513514 0.727273
15 API 0.5 0.884615
16 NVA 0.5 0.740741
17 DAS 0.481481 0.846154
18 ASP 0.481481 0.846154
19 TNA 0.463415 0.685714
20 DSN 0.461538 0.655172
21 DBB 0.461538 0.692308
22 ABA 0.461538 0.692308
23 SER 0.461538 0.655172
24 RGP 0.459459 0.648649
25 ORN 0.451613 0.689655
26 HOZ 0.451613 0.666667
27 AE5 0.447368 0.727273
28 C2N 0.444444 0.666667
29 CYS 0.444444 0.642857
30 DCY 0.444444 0.642857
31 NLE 0.4375 0.689655
32 2HG 0.433333 0.653846
33 S2G 0.433333 0.653846
34 ASN 0.428571 0.677419
35 26P 0.428571 0.857143
36 3GC 0.425 0.705882
37 DLY 0.424242 0.666667
38 MSE 0.424242 0.606061
39 MET 0.424242 0.625
40 MED 0.424242 0.625
41 BIX 0.418605 0.631579
42 MF3 0.416667 0.625
43 CBH 0.414634 0.774194
44 DHH 0.411765 0.851852
45 LYS 0.411765 0.645161
46 SHR 0.409091 0.774194
47 2NP 0.405405 0.71875
48 AS2 0.4 0.84
49 2JJ 0.4 0.648649
50 ONH 0.4 0.611111
51 LEU 0.4 0.642857
Similar Binding Sites
Pocket no: 1; Query (leader) PDB : 3QXM; Ligand: NDZ; Similar sites found: 90
This union binding pocket (no: 1) in the query (biounit: 3qxm.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3QXM NDZ 7.772e-16 1
2 3FV1 DYH 6.598e-10 0.74537
3 1M5B BN1 4.344e-08 0.71331
4 3OEN GLU 1.499e-08 0.62123
5 3FAS GLU 1.552e-10 0.61966
6 4NF6 GLY 1.332e-08 0.59788
7 2RC8 DSN 2.769e-06 0.57786
8 2RCA GLY 9.469e-09 0.56169
9 4IO2 GLU 2.329e-06 0.54575
10 2PYY GLU 5.088e-07 0.54394
11 2V3U DSN 1.619e-07 0.51617
12 4G8N G8M 0.0001447 0.50866
13 4JWX 1N4 5.304e-07 0.50556
14 1PBQ DK1 8.269e-06 0.49468
15 2VHA GLU 3.489e-05 0.48457
16 4POW OP1 0.0005814 0.46594
17 4F2O QUS 0.00142 0.46342
18 4NF6 2JL 0.0002753 0.46219
19 4KQP GLN 7.518e-05 0.45992
20 2Q2A ARG 0.0001371 0.45658
21 4G4P GLN 0.0001099 0.45086
22 1XT8 CYS 7.176e-05 0.44534
23 4C0R GDS 0.002468 0.4364
24 1LAF ARG 0.0007143 0.42889
25 4DZ1 DAL 1.158e-05 0.42681
26 4LZJ 22H 0.005075 0.42539
27 4LY9 1YY 0.01615 0.42426
28 3DRG ARG 0.01547 0.42239
29 2POC BG6 0.0007778 0.4203
30 2Q89 6CS 0.001377 0.41659
31 4F65 0S9 0.02157 0.41306
32 3N26 ARG 0.003815 0.41165
33 2WK9 PLG 0.01728 0.41126
34 2WK9 PLP 0.0214 0.40664
35 2PHN GDP 0.01494 0.40463
36 3BH7 ALF 0.01767 0.40413
37 2YJP CYS 0.0005664 0.40308
38 3QFA FAD 0.03898 0.40184
39 2YLN CYS 0.005559 0.39815
40 4Q4K FMN 0.02098 0.39593
41 1KOJ PAN 0.01659 0.39552
42 4I6G FAD 0.02708 0.39365
43 1KUV CA5 0.04009 0.39301
44 4IVN BMX 0.00766 0.39203
45 1N5D NDP 0.03864 0.39143
46 2QTV GNP 0.02579 0.38998
47 3PCR GTP 0.0288 0.38768
48 1M2O GNP 0.03035 0.38659
49 2Y7I ARG 0.01392 0.38583
50 3TNF GNP 0.04153 0.38313
51 4BDS FPK 0.0423 0.38123
52 4RPO T6C 0.04244 0.37958
53 2Y8E GNP 0.04601 0.37945
54 2CXS F6P 0.02816 0.37871
55 3VV5 SLZ 0.01676 0.37667
56 1FC4 AKB 0.03797 0.37666
57 1YC4 43P 0.02787 0.37454
58 3SE2 3AB 0.04761 0.3738
59 1UPT GTP 0.04782 0.3719
60 1UA4 AMP 0.03125 0.37189
61 4E6Q 0NV 0.04877 0.3715
62 1U08 PLP 0.02257 0.36931
63 2XBL M7P 0.03898 0.36729
64 1X9I G6Q 0.0324 0.3666
65 4MUV PCG 0.04541 0.36532
66 3WGC PLG 0.04646 0.36519
67 1XFF GLU 0.02215 0.36439
68 3G1Z AMP 0.04299 0.36298
69 1O75 PDX 0.0228 0.36251
70 3UWB BB2 0.04783 0.35899
71 3ZOA ACR 0.0338 0.35686
72 1RL4 BRR 0.01708 0.35174
73 1A8U BEZ 0.03786 0.3498
74 1TD2 PXL 0.04748 0.34837
75 1D1Q 4NP 0.04978 0.34806
76 4NAE 1GP 0.03872 0.34783
77 1ALW ISA 0.02571 0.34639
78 3MMH SME 0.0458 0.34428
79 1Z17 ILE 0.04625 0.3425
80 1O68 KIV 0.04984 0.34001
81 1KR3 113 0.02585 0.33932
82 4AG5 ADP 0.04512 0.33393
83 1HPG BOC 0.01635 0.33306
84 3JUC PCA 0.02884 0.32644
85 3BU1 HSM 0.01919 0.32641
86 2Q2R ADP 0.03702 0.32562
87 1JT2 FER 0.03584 0.3241
88 1QH8 HCA 0.02433 0.31656
89 3U7Q HCA 0.04805 0.31514
90 2GUE NAG 0.04835 0.31226
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