Receptor
PDB id Resolution Class Description Source Keywords
5EHM 1.28 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE DROSOPHILA CG3822 KAIR1D LIGAND BIN DOMAIN COMPLEX WITH NMDA DROSOPHILA MELANOGASTER MEMBRANE PROTEIN
Ref.: NOVEL FUNCTIONAL PROPERTIES OF DROSOPHILA CNS GLUTA RECEPTORS. NEURON V. 92 1036 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OEM A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
147.129 C5 H9 N O4 CN[C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EHS 1.75 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE DROSOPHILA CG3822 KAIR1D LIGAND BIN DOMAIN COMPLEX WITH D-AP5 DROSOPHILA MELANOGASTER, DROSOPHILA GRORGANISM_COMMON: FRUIT FLY MEMBRANE PROTEIN
Ref.: NOVEL FUNCTIONAL PROPERTIES OF DROSOPHILA CNS GLUTA RECEPTORS. NEURON V. 92 1036 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5EHM - OEM C5 H9 N O4 CN[C@H](CC....
2 5EHS - 2JJ C5 H12 N O5 P C(C[C@H](C....
3 5DTB - GLU C5 H9 N O4 C(CC(=O)O)....
70% Homology Family (227)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 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 1MY3 - BWD C7 H8 Br N3 O4 C1=C(C(=O)....
14 3ILU - HFZ C8 H8 F3 N3 O4 S2 c1c(c(cc2c....
15 3PMV - 557 C17 H22 F3 N3 O3 S C[C@H](CNS....
16 5H8S - 5YC C15 H16 N4 O S CCN(CC1=CC....
17 2XHD - GLU C5 H9 N O4 C(CC(=O)O)....
18 3B7D - CNI C9 H2 N4 O4 C1=C(C(=CC....
19 4U1Z - KAI C10 H15 N O4 CC(=C)[C@H....
20 1WVJ Ki = 185 nM IBC C11 H14 N2 O4 C1CC=C(c2c....
21 1P1U - AMQ C7 H10 N2 O4 Cc1c(c(no1....
22 4Q30 - NWD C7 H8 N4 O6 C1=C(C(=O)....
23 4U23 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
24 1MQG ic50 = 0.52 uM IWD C7 H8 I N3 O4 C1=C(C(=O)....
25 3BBR - BHY C20 H28 N2 O4 S2 C[C@@H](CN....
26 3LSF - PZI C6 H10 N2 O2 C1CC(=O)N(....
27 3PMX - 808 C18 H20 F3 N O3 S CC(C)S(=O)....
28 2ANJ - KAI C10 H15 N O4 CC(=C)[C@H....
29 2XX8 - 1NE C17 H18 F3 N3 O CN(C)C(=O)....
30 1P1Q Kd = 12.8 uM AMQ C7 H10 N2 O4 Cc1c(c(no1....
31 2AL5 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
32 1M5E ic50 = 20.1 nM AM1 C8 H10 N2 O5 Cc1c(c(no1....
33 3BKI ic50 = 7.6 uM FQX C8 H4 N4 O4 c1c2c(cc3c....
34 2AIX - U1K C10 H16 N2 O3 S CC(C)(C)c1....
35 3B6W - GLU C5 H9 N O4 C(CC(=O)O)....
36 2I3W - GLU C5 H9 N O4 C(CC(=O)O)....
37 3O6H - O25 C18 H22 F3 N5 O2 S CCNCc1cn(n....
38 3KGC - ZK1 C14 H15 F3 N3 O6 P c1c(c(cc2c....
39 3BFU Ki = 531 nM R2P C5 H7 N3 O3 S C(c1c(nsn1....
40 3UA8 ic50 = 14 nM 08W C15 H13 F3 N6 O5 S CNC(=O)c1c....
41 4LZ7 - GLU C5 H9 N O4 C(CC(=O)O)....
42 1FTL ic50 = 998 nM DNQ C8 H2 N4 O6 C1=C(C(=CC....
43 3B6Q - GLU C5 H9 N O4 C(CC(=O)O)....
44 3RN8 - RN8 C22 H16 N2 O4 S2 CCc1c(c(c(....
45 1P1W - AMQ C7 H10 N2 O4 Cc1c(c(no1....
46 1MQI ic50 = 23.53 nM FWD C7 H8 F N3 O4 C1=C(C(=O)....
47 3O29 - O29 C23 H30 F3 N5 O2 S CN(C)CCNC(....
48 1FTJ ic50 = 821 nM GLU C5 H9 N O4 C(CC(=O)O)....
49 3PD9 Ki = 494 nM HA5 C7 H8 N2 O4 C1c2c(onc2....
50 1M5B ic50 = 9.7 nM BN1 C8 H10 N6 O4 Cn1nc(nn1)....
51 3EN3 - KAI C10 H15 N O4 CC(=C)[C@H....
52 1SYH Ki = 393 nM CPW C10 H13 N3 O4 C1CC2=C(C1....
53 4X48 - XPF C18 H20 N2 O4 S2 CC(C)S(=O)....
54 3H6W - NS7 C19 H29 N3 O4 S2 Cc1cc2c(cc....
55 1MY4 - IWD C7 H8 I N3 O4 C1=C(C(=O)....
56 4IGT Ki = 40.8 uM 3ZA C9 H16 N2 O6 CN(C(=O)CC....
57 3M3L - P99 C16 H16 F2 N2 O4 S2 c1ccc(cc1)....
58 5CBR Kd = 1.8 uM 4ZK C14 H12 Cl2 N2 O3 c1c(cc(c(c....
59 4GXS - 0YS C18 H21 Cl2 N3 O9 c1c(cc(c(c....
60 4U21 - FWF C24 H36 N2 O4 S2 C[C@@H](CN....
61 4YMA - 4E5 C12 H13 N O5 c1c(cc(cc1....
62 1FW0 - KAI C10 H15 N O4 CC(=C)[C@H....
63 1LB8 - AMQ C7 H10 N2 O4 Cc1c(c(no1....
64 3FAS Ki = 171 nM GLU C5 H9 N O4 C(CC(=O)O)....
65 4U22 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
66 4ISU Ki = 0.21 mM IKM C12 H14 N2 O6 C1C=C[C@H]....
67 1MXU ic50 = 4 uM BWD C7 H8 Br N3 O4 C1=C(C(=O)....
68 4U4X Kd = 9.8 uM 3C2 C8 H11 N3 O2 S CCN1CNS(=O....
69 1MM7 ic50 = 20 nM QUS C5 H7 N3 O5 C([C@@H](C....
70 2XX9 - 1NF C19 H19 F4 N3 O c1cc(c(cc1....
71 3M3K - GLU C5 H9 N O4 C(CC(=O)O)....
72 2XXH - 1NG C20 H22 F3 N3 O c1cc(ccc1C....
73 5FHM - 5XP C15 H17 N7 O4 c1cc(cc(c1....
74 4N07 Kd = 0.35 uM 2J9 C10 H11 F N2 O2 S c1cc2c(cc1....
75 3IJO - GLU C5 H9 N O4 C(CC(=O)O)....
76 3RNN - RNN C16 H28 N2 O4 S2 CC(C)S(=O)....
77 2AL4 - QUS C5 H7 N3 O5 C([C@@H](C....
78 4LZ5 - GLU C5 H9 N O4 C(CC(=O)O)....
79 4U4S Kd = 1200 uM 3C1 C8 H11 N3 O2 S CCN1CNS(=O....
80 4G8M Kd = 12.8 nM G8M C7 H11 N O4 C1C[C@@H](....
81 3H6T - CYZ C14 H16 Cl N3 O4 S2 c1c2c(cc(c....
82 3O6G - O27 C23 H28 F3 N5 O2 S C1CCc2c(c(....
83 1NNP - CE2 C10 H15 N2 O4 CC(C)(C)c1....
84 1P1N Kd = 0.16 uM KAI C10 H15 N O4 CC(=C)[C@H....
85 1M5D ic50 = 9.2 uM BRH C6 H7 Br N2 O4 C(c1c(c(no....
86 3IK6 - GLU C5 H9 N O4 C(CC(=O)O)....
87 2XXI - JAC C18 H18 F3 N3 O2 c1cc(ccc1C....
88 4O3A Ki = 2.57 mM ASP C4 H7 N O4 C([C@@H](C....
89 3B6T - QUS C5 H7 N3 O5 C([C@@H](C....
90 4FAT - GLU C5 H9 N O4 C(CC(=O)O)....
91 3H6U - NS3 C18 H28 N4 O4 S2 Cc1cc2c(cc....
92 1NNK ic50 = 3.5 uM CE2 C10 H15 N2 O4 CC(C)(C)c1....
93 3FAT Ki = 22.8 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
94 3T9X - GLU C5 H9 N O4 C(CC(=O)O)....
95 1MY2 - AMQ C7 H10 N2 O4 Cc1c(c(no1....
96 3ILT - TRU C8 H8 Cl3 N3 O4 S2 c1c2c(cc(c....
97 3O6I - O26 C20 H29 N5 O2 S CC(C)(C)c1....
98 3DLN - GLU C5 H9 N O4 C(CC(=O)O)....
99 3RTW - NWD C7 H8 N4 O6 C1=C(C(=O)....
100 1MQD ic50 = 0.17 uM SHI C6 H8 N2 O4 c1c(c(no1)....
101 3T93 - GLU C5 H9 N O4 C(CC(=O)O)....
102 4F29 Ki = 0.168 uM QUS C5 H7 N3 O5 C([C@@H](C....
103 1MS7 ic50 = 0.17 uM SHI C6 H8 N2 O4 c1c(c(no1)....
104 3R7X ic50 = 0.082 uM QSN C12 H10 N6 O6 S CS(=O)(=O)....
105 3BFT Ki = 323 nM S2P C5 H7 N3 O3 S C(c1c(nsn1....
106 5JEI - FWD C7 H8 F N3 O4 C1=C(C(=O)....
107 3O28 - O28 C19 H21 F3 N4 O2 S C1CCc2c(c(....
108 4IY6 - MQS C15 H17 N3 O C[C@H]1CCC....
109 3LSL - PZI C6 H10 N2 O2 C1CC(=O)N(....
110 2XX7 - 1ND C19 H20 F3 N3 O c1cc(ccc1C....
111 1FTM Kd = 24.8 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
112 2GFE - GLU C5 H9 N O4 C(CC(=O)O)....
113 4F31 Ki = 2.08 uM KAI C10 H15 N O4 CC(=C)[C@H....
114 3T9U - CNI C9 H2 N4 O4 C1=C(C(=CC....
115 3T96 - IWD C7 H8 I N3 O4 C1=C(C(=O)....
116 3KFM - KAI C10 H15 N O4 CC(=C)[C@H....
117 2I3V - GLU C5 H9 N O4 C(CC(=O)O)....
118 3T9H - KAI C10 H15 N O4 CC(=C)[C@H....
119 3PMW - G69 C18 H22 F3 N3 O3 S CC(C)S(=O)....
120 3H6V - NS6 C18 H27 N3 O4 S2 CN1CCN(CC1....
121 1LBB - KAI C10 H15 N O4 CC(=C)[C@H....
122 5BUU - 4V6 C10 H13 Cl N2 O2 S C[C@@H]1N(....
123 3H03 ic50 = 135 uM UBP C10 H13 N3 O6 C1=CN(C(=O....
124 1LB9 - DNQ C8 H2 N4 O6 C1=C(C(=CC....
125 1N0T ic50 = 12.2 uM AT1 C11 H19 N2 O7 P CC(C)(C)c1....
126 3T9V - CNI C9 H2 N4 O4 C1=C(C(=CC....
127 1GR2 - KAI C10 H15 N O4 CC(=C)[C@H....
128 3IL1 - GLU C5 H9 N O4 C(CC(=O)O)....
129 3DP6 - GLU C5 H9 N O4 C(CC(=O)O)....
130 4O3C Ki = 2.57 mM ASP C4 H7 N O4 C([C@@H](C....
131 3RTF - CWD C7 H8 Cl N3 O4 C1=C(C(=O)....
132 1MM6 ic50 = 20 nM QUS C5 H7 N3 O5 C([C@@H](C....
133 4F3G Ki = 3.44 uM KAI C10 H15 N O4 CC(=C)[C@H....
134 4IY5 - GLU C5 H9 N O4 C(CC(=O)O)....
135 4F39 Ki = 3.44 uM KAI C10 H15 N O4 CC(=C)[C@H....
136 5FHO - 5XN C14 H14 Cl N6 O4 c1cc(cc(c1....
137 2P2A Ki = 0.75 uM MP9 C14 H14 N6 O4 c1ccc(cc1)....
138 3TZA ic50 = 3.4 uM TZG C12 H13 Cl N2 O6 c1c(c(cc(c....
139 5NIH Ki = 237 nM 8VE C8 H11 N3 O4 CN1[C@H]2C....
140 3O2A - O30 C22 H28 F3 N5 O2 S C1CCc2c(c(....
141 4LZ8 - 1YX C19 H27 F N4 O4 S CC(C)S(=O)....
142 1MQJ ic50 = 4.76 uM HWD C7 H9 N3 O4 C1=CN(C(=O....
143 5NG9 Ki = 403 nM 8VN C7 H8 N2 O5 C1[C@H]2[C....
144 5NS9 - GLU C5 H9 N O4 C(CC(=O)O)....
145 4F1Y Kd = 0.96 uM CNI C9 H2 N4 O4 C1=C(C(=CC....
146 5ELV Kd = 0.16 uM 5PX C10 H12 N2 O3 S c1cc2c(cc1....
147 4U1O - KAI C10 H15 N O4 CC(=C)[C@H....
148 1LBC - GLU C5 H9 N O4 C(CC(=O)O)....
149 3TDJ - GLU C5 H9 N O4 C(CC(=O)O)....
150 5FHN - 5XO C15 H16 N6 O4 Cc1cccc(c1....
151 4QF9 Ki = 16.1 uM 35K C12 H13 N3 O4 c1cc2c(cc1....
152 1TXF Ki = 57.2 nM GLU C5 H9 N O4 C(CC(=O)O)....
153 3GBB Ki = 126 nM MS8 C11 H17 N O6 C1C[C@@H]2....
154 5MFQ - 2J9 C10 H11 F N2 O2 S c1cc2c(cc1....
155 3FVN Ki = 169 nM 9DX C11 H17 N O7 C1CO[C@@H]....
156 1YCJ - GLU C5 H9 N O4 C(CC(=O)O)....
157 3C35 - KAI C10 H15 N O4 CC(=C)[C@H....
158 5MFW - KAI C10 H15 N O4 CC(=C)[C@H....
159 3C31 - KAI C10 H15 N O4 CC(=C)[C@H....
160 3FV1 Ki = 0.5 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
161 3C34 - KAI C10 H15 N O4 CC(=C)[C@H....
162 2F36 - GLU C5 H9 N O4 C(CC(=O)O)....
163 3GBA Ki = 0.848 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
164 3FV2 Ki = 7.7 nM NDZ C11 H17 N O8 C1[C@@H]2[....
165 2QS4 Kd = 38 nM LY5 C16 H24 F2 N2 O4 C1C[C@H]2C....
166 2QS3 Kd = 1.4 nM UBE C20 H19 N3 O6 S CC1=CN(C(=....
167 2OJT - UBA C14 H15 N3 O6 S CC1=CN(C(=....
168 3C33 - KAI C10 H15 N O4 CC(=C)[C@H....
169 2WKY Ki = 2.57 nM IBC C11 H14 N2 O4 C1CC=C(c2c....
170 2PBW Ki = 5.56 nM DOQ C15 H21 N O6 C[C@H](C=C....
171 4YMB Ki = 0.62 uM 4E7 C15 H19 N O4 CCC[C@@H]1....
172 3FVG Ki = 128 nM MS8 C11 H17 N O6 C1C[C@@H]2....
173 3C36 - KAI C10 H15 N O4 CC(=C)[C@H....
174 2F34 Kd = 0.13 uM UBA C14 H15 N3 O6 S CC1=CN(C(=....
175 3C32 - KAI C10 H15 N O4 CC(=C)[C@H....
176 2QS2 Kd = 186 nM UBF C13 H12 Br N3 O6 S c1csc(c1CN....
177 4DLD Ki = 1.5 uM TZG C12 H13 Cl N2 O6 c1c(c(cc(c....
178 3FVK Ki = 1.5 nM 8DX C11 H17 N O7 C1[C@@H](C....
179 2ZNU Ki = 7.7 nM NDZ C11 H17 N O8 C1[C@@H]2[....
180 3S2V Ki = 157 nM 3HU C15 H13 N3 O6 S2 c1csc(c1CN....
181 2QS1 Kd = 33 nM UB1 C14 H13 Br2 N3 O6 S CC1=CN(C(=....
182 4E0X - KAI C10 H15 N O4 CC(=C)[C@H....
183 5MFV - KAI C10 H15 N O4 CC(=C)[C@H....
184 2ZNT Ki = 0.5 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
185 2F35 Kd = 3.94 uM UBC C15 H15 N3 O6 c1ccc(c(c1....
186 5NEB Ki = 85 nM 8VE C8 H11 N3 O4 CN1[C@H]2C....
187 1VSO Ki = 18980 nM AT1 C11 H19 N2 O7 P CC(C)(C)c1....
188 4MH5 Ki = 7.43 uM GGL C5 H9 N O4 C(CC(=O)O)....
189 3U92 - KAI C10 H15 N O4 CC(=C)[C@H....
190 4E0W - KAI C10 H15 N O4 CC(=C)[C@H....
191 5O4F Ki = 22 nM 8VE C8 H11 N3 O4 CN1[C@H]2C....
192 4NWC Ki = 1.74 uM 2QE C9 H15 N O6 COC(=O)CC[....
193 4G8N Kd = 63 nM G8M C7 H11 N O4 C1C[C@@H](....
194 5EHM - OEM C5 H9 N O4 CN[C@H](CC....
195 5EHS - 2JJ C5 H12 N O5 P C(C[C@H](C....
196 5DTB - GLU C5 H9 N O4 C(CC(=O)O)....
197 4F2O Ki = 0.042 uM QUS C5 H7 N3 O5 C([C@@H](C....
198 3DP4 Kd = 43 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
199 4F22 Ki = 30.26 uM KAI C10 H15 N O4 CC(=C)[C@H....
200 4F3B Ki = 1.271 uM GLU C5 H9 N O4 C(CC(=O)O)....
201 4F2Q Ki = 0.042 uM QUS C5 H7 N3 O5 C([C@@H](C....
202 3RT8 - CWD C7 H8 Cl N3 O4 C1=C(C(=O)....
203 3M3F - P99 C16 H16 F2 N2 O4 S2 c1ccc(cc1)....
204 3LSX - PZI C6 H10 N2 O2 C1CC(=O)N(....
205 3LSW - GLU C5 H9 N O4 C(CC(=O)O)....
206 4H8I - 11W C20 H21 N3 O4 c1ccc(cc1)....
207 4BDQ - CYS C3 H7 N O2 S C([C@@H](C....
208 2XXW - GLU C5 H9 N O4 C(CC(=O)O)....
209 1SD3 - SYM C6 H10 N O4 C[C@H](C[C....
210 2XXX - GLU C5 H9 N O4 C(CC(=O)O)....
211 2XXR - GLU C5 H9 N O4 C(CC(=O)O)....
212 3QXM Ki = 33 nM NDZ C11 H17 N O8 C1[C@@H]2[....
213 1S9T Ki = 253 nM QUS C5 H7 N3 O5 C([C@@H](C....
214 4BDR - KAI C10 H15 N O4 CC(=C)[C@H....
215 2XXT - KAI C10 H15 N O4 CC(=C)[C@H....
216 5CMM - SYM C6 H10 N O4 C[C@H](C[C....
217 2XXU - GLU C5 H9 N O4 C(CC(=O)O)....
218 4BDN - GLU C5 H9 N O4 C(CC(=O)O)....
219 1S50 Ki = 1.4 uM GLU C5 H9 N O4 C(CC(=O)O)....
220 2XXV - KAI C10 H15 N O4 CC(=C)[C@H....
221 5CMK ic50 = 30 nM LY5 C16 H24 F2 N2 O4 C1C[C@H]2C....
222 4BDL - GLU C5 H9 N O4 C(CC(=O)O)....
223 1S7Y Ki = 1.4 uM GLU C5 H9 N O4 C(CC(=O)O)....
224 1TT1 Ki = 64.6 nM KAI C10 H15 N O4 CC(=C)[C@H....
225 5IKB Kd = 1.9 nM KAI C10 H15 N O4 CC(=C)[C@H....
226 5DT6 - GLU C5 H9 N O4 C(CC(=O)O)....
227 5ICT - GLU C5 H9 N O4 C(CC(=O)O)....
50% Homology Family (237)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 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 1MY3 - BWD C7 H8 Br N3 O4 C1=C(C(=O)....
14 3ILU - HFZ C8 H8 F3 N3 O4 S2 c1c(c(cc2c....
15 3PMV - 557 C17 H22 F3 N3 O3 S C[C@H](CNS....
16 5H8S - 5YC C15 H16 N4 O S CCN(CC1=CC....
17 2XHD - GLU C5 H9 N O4 C(CC(=O)O)....
18 3B7D - CNI C9 H2 N4 O4 C1=C(C(=CC....
19 4U1Z - KAI C10 H15 N O4 CC(=C)[C@H....
20 1WVJ Ki = 185 nM IBC C11 H14 N2 O4 C1CC=C(c2c....
21 1P1U - AMQ C7 H10 N2 O4 Cc1c(c(no1....
22 4Q30 - NWD C7 H8 N4 O6 C1=C(C(=O)....
23 4U23 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
24 1MQG ic50 = 0.52 uM IWD C7 H8 I N3 O4 C1=C(C(=O)....
25 3BBR - BHY C20 H28 N2 O4 S2 C[C@@H](CN....
26 3LSF - PZI C6 H10 N2 O2 C1CC(=O)N(....
27 3PMX - 808 C18 H20 F3 N O3 S CC(C)S(=O)....
28 2ANJ - KAI C10 H15 N O4 CC(=C)[C@H....
29 2XX8 - 1NE C17 H18 F3 N3 O CN(C)C(=O)....
30 1P1Q Kd = 12.8 uM AMQ C7 H10 N2 O4 Cc1c(c(no1....
31 2AL5 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
32 1M5E ic50 = 20.1 nM AM1 C8 H10 N2 O5 Cc1c(c(no1....
33 3BKI ic50 = 7.6 uM FQX C8 H4 N4 O4 c1c2c(cc3c....
34 2AIX - U1K C10 H16 N2 O3 S CC(C)(C)c1....
35 3B6W - GLU C5 H9 N O4 C(CC(=O)O)....
36 2I3W - GLU C5 H9 N O4 C(CC(=O)O)....
37 3O6H - O25 C18 H22 F3 N5 O2 S CCNCc1cn(n....
38 3KGC - ZK1 C14 H15 F3 N3 O6 P c1c(c(cc2c....
39 3BFU Ki = 531 nM R2P C5 H7 N3 O3 S C(c1c(nsn1....
40 3UA8 ic50 = 14 nM 08W C15 H13 F3 N6 O5 S CNC(=O)c1c....
41 4LZ7 - GLU C5 H9 N O4 C(CC(=O)O)....
42 1FTL ic50 = 998 nM DNQ C8 H2 N4 O6 C1=C(C(=CC....
43 3B6Q - GLU C5 H9 N O4 C(CC(=O)O)....
44 3RN8 - RN8 C22 H16 N2 O4 S2 CCc1c(c(c(....
45 1P1W - AMQ C7 H10 N2 O4 Cc1c(c(no1....
46 1MQI ic50 = 23.53 nM FWD C7 H8 F N3 O4 C1=C(C(=O)....
47 3O29 - O29 C23 H30 F3 N5 O2 S CN(C)CCNC(....
48 1FTJ ic50 = 821 nM GLU C5 H9 N O4 C(CC(=O)O)....
49 3PD9 Ki = 494 nM HA5 C7 H8 N2 O4 C1c2c(onc2....
50 1M5B ic50 = 9.7 nM BN1 C8 H10 N6 O4 Cn1nc(nn1)....
51 3EN3 - KAI C10 H15 N O4 CC(=C)[C@H....
52 1SYH Ki = 393 nM CPW C10 H13 N3 O4 C1CC2=C(C1....
53 4X48 - XPF C18 H20 N2 O4 S2 CC(C)S(=O)....
54 3H6W - NS7 C19 H29 N3 O4 S2 Cc1cc2c(cc....
55 1MY4 - IWD C7 H8 I N3 O4 C1=C(C(=O)....
56 4IGT Ki = 40.8 uM 3ZA C9 H16 N2 O6 CN(C(=O)CC....
57 3M3L - P99 C16 H16 F2 N2 O4 S2 c1ccc(cc1)....
58 5CBR Kd = 1.8 uM 4ZK C14 H12 Cl2 N2 O3 c1c(cc(c(c....
59 4GXS - 0YS C18 H21 Cl2 N3 O9 c1c(cc(c(c....
60 4U21 - FWF C24 H36 N2 O4 S2 C[C@@H](CN....
61 4YMA - 4E5 C12 H13 N O5 c1c(cc(cc1....
62 1FW0 - KAI C10 H15 N O4 CC(=C)[C@H....
63 1LB8 - AMQ C7 H10 N2 O4 Cc1c(c(no1....
64 3FAS Ki = 171 nM GLU C5 H9 N O4 C(CC(=O)O)....
65 4U22 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
66 4ISU Ki = 0.21 mM IKM C12 H14 N2 O6 C1C=C[C@H]....
67 1MXU ic50 = 4 uM BWD C7 H8 Br N3 O4 C1=C(C(=O)....
68 4U4X Kd = 9.8 uM 3C2 C8 H11 N3 O2 S CCN1CNS(=O....
69 1MM7 ic50 = 20 nM QUS C5 H7 N3 O5 C([C@@H](C....
70 2XX9 - 1NF C19 H19 F4 N3 O c1cc(c(cc1....
71 3M3K - GLU C5 H9 N O4 C(CC(=O)O)....
72 2XXH - 1NG C20 H22 F3 N3 O c1cc(ccc1C....
73 5FHM - 5XP C15 H17 N7 O4 c1cc(cc(c1....
74 4N07 Kd = 0.35 uM 2J9 C10 H11 F N2 O2 S c1cc2c(cc1....
75 3IJO - GLU C5 H9 N O4 C(CC(=O)O)....
76 3RNN - RNN C16 H28 N2 O4 S2 CC(C)S(=O)....
77 2AL4 - QUS C5 H7 N3 O5 C([C@@H](C....
78 4LZ5 - GLU C5 H9 N O4 C(CC(=O)O)....
79 4U4S Kd = 1200 uM 3C1 C8 H11 N3 O2 S CCN1CNS(=O....
80 4G8M Kd = 12.8 nM G8M C7 H11 N O4 C1C[C@@H](....
81 3H6T - CYZ C14 H16 Cl N3 O4 S2 c1c2c(cc(c....
82 3O6G - O27 C23 H28 F3 N5 O2 S C1CCc2c(c(....
83 1NNP - CE2 C10 H15 N2 O4 CC(C)(C)c1....
84 1P1N Kd = 0.16 uM KAI C10 H15 N O4 CC(=C)[C@H....
85 1M5D ic50 = 9.2 uM BRH C6 H7 Br N2 O4 C(c1c(c(no....
86 3IK6 - GLU C5 H9 N O4 C(CC(=O)O)....
87 2XXI - JAC C18 H18 F3 N3 O2 c1cc(ccc1C....
88 4O3A Ki = 2.57 mM ASP C4 H7 N O4 C([C@@H](C....
89 3B6T - QUS C5 H7 N3 O5 C([C@@H](C....
90 4FAT - GLU C5 H9 N O4 C(CC(=O)O)....
91 3H6U - NS3 C18 H28 N4 O4 S2 Cc1cc2c(cc....
92 1NNK ic50 = 3.5 uM CE2 C10 H15 N2 O4 CC(C)(C)c1....
93 3FAT Ki = 22.8 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
94 3T9X - GLU C5 H9 N O4 C(CC(=O)O)....
95 1MY2 - AMQ C7 H10 N2 O4 Cc1c(c(no1....
96 3ILT - TRU C8 H8 Cl3 N3 O4 S2 c1c2c(cc(c....
97 3O6I - O26 C20 H29 N5 O2 S CC(C)(C)c1....
98 3DLN - GLU C5 H9 N O4 C(CC(=O)O)....
99 3RTW - NWD C7 H8 N4 O6 C1=C(C(=O)....
100 1MQD ic50 = 0.17 uM SHI C6 H8 N2 O4 c1c(c(no1)....
101 3T93 - GLU C5 H9 N O4 C(CC(=O)O)....
102 4F29 Ki = 0.168 uM QUS C5 H7 N3 O5 C([C@@H](C....
103 1MS7 ic50 = 0.17 uM SHI C6 H8 N2 O4 c1c(c(no1)....
104 3R7X ic50 = 0.082 uM QSN C12 H10 N6 O6 S CS(=O)(=O)....
105 3BFT Ki = 323 nM S2P C5 H7 N3 O3 S C(c1c(nsn1....
106 5JEI - FWD C7 H8 F N3 O4 C1=C(C(=O)....
107 3O28 - O28 C19 H21 F3 N4 O2 S C1CCc2c(c(....
108 4IY6 - MQS C15 H17 N3 O C[C@H]1CCC....
109 3LSL - PZI C6 H10 N2 O2 C1CC(=O)N(....
110 2XX7 - 1ND C19 H20 F3 N3 O c1cc(ccc1C....
111 1FTM Kd = 24.8 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
112 2GFE - GLU C5 H9 N O4 C(CC(=O)O)....
113 4F31 Ki = 2.08 uM KAI C10 H15 N O4 CC(=C)[C@H....
114 3T9U - CNI C9 H2 N4 O4 C1=C(C(=CC....
115 3T96 - IWD C7 H8 I N3 O4 C1=C(C(=O)....
116 3KFM - KAI C10 H15 N O4 CC(=C)[C@H....
117 2I3V - GLU C5 H9 N O4 C(CC(=O)O)....
118 3T9H - KAI C10 H15 N O4 CC(=C)[C@H....
119 3PMW - G69 C18 H22 F3 N3 O3 S CC(C)S(=O)....
120 3H6V - NS6 C18 H27 N3 O4 S2 CN1CCN(CC1....
121 1LBB - KAI C10 H15 N O4 CC(=C)[C@H....
122 5BUU - 4V6 C10 H13 Cl N2 O2 S C[C@@H]1N(....
123 3H03 ic50 = 135 uM UBP C10 H13 N3 O6 C1=CN(C(=O....
124 1LB9 - DNQ C8 H2 N4 O6 C1=C(C(=CC....
125 1N0T ic50 = 12.2 uM AT1 C11 H19 N2 O7 P CC(C)(C)c1....
126 3T9V - CNI C9 H2 N4 O4 C1=C(C(=CC....
127 1GR2 - KAI C10 H15 N O4 CC(=C)[C@H....
128 3IL1 - GLU C5 H9 N O4 C(CC(=O)O)....
129 3DP6 - GLU C5 H9 N O4 C(CC(=O)O)....
130 4O3C Ki = 2.57 mM ASP C4 H7 N O4 C([C@@H](C....
131 3RTF - CWD C7 H8 Cl N3 O4 C1=C(C(=O)....
132 1MM6 ic50 = 20 nM QUS C5 H7 N3 O5 C([C@@H](C....
133 4F3G Ki = 3.44 uM KAI C10 H15 N O4 CC(=C)[C@H....
134 4IY5 - GLU C5 H9 N O4 C(CC(=O)O)....
135 4F39 Ki = 3.44 uM KAI C10 H15 N O4 CC(=C)[C@H....
136 5FHO - 5XN C14 H14 Cl N6 O4 c1cc(cc(c1....
137 2P2A Ki = 0.75 uM MP9 C14 H14 N6 O4 c1ccc(cc1)....
138 3TZA ic50 = 3.4 uM TZG C12 H13 Cl N2 O6 c1c(c(cc(c....
139 5NIH Ki = 237 nM 8VE C8 H11 N3 O4 CN1[C@H]2C....
140 3O2A - O30 C22 H28 F3 N5 O2 S C1CCc2c(c(....
141 4LZ8 - 1YX C19 H27 F N4 O4 S CC(C)S(=O)....
142 1MQJ ic50 = 4.76 uM HWD C7 H9 N3 O4 C1=CN(C(=O....
143 5NG9 Ki = 403 nM 8VN C7 H8 N2 O5 C1[C@H]2[C....
144 5NS9 - GLU C5 H9 N O4 C(CC(=O)O)....
145 4F1Y Kd = 0.96 uM CNI C9 H2 N4 O4 C1=C(C(=CC....
146 5ELV Kd = 0.16 uM 5PX C10 H12 N2 O3 S c1cc2c(cc1....
147 4U1O - KAI C10 H15 N O4 CC(=C)[C@H....
148 1LBC - GLU C5 H9 N O4 C(CC(=O)O)....
149 3TDJ - GLU C5 H9 N O4 C(CC(=O)O)....
150 5FHN - 5XO C15 H16 N6 O4 Cc1cccc(c1....
151 4QF9 Ki = 16.1 uM 35K C12 H13 N3 O4 c1cc2c(cc1....
152 1TXF Ki = 57.2 nM GLU C5 H9 N O4 C(CC(=O)O)....
153 3GBB Ki = 126 nM MS8 C11 H17 N O6 C1C[C@@H]2....
154 5MFQ - 2J9 C10 H11 F N2 O2 S c1cc2c(cc1....
155 3FVN Ki = 169 nM 9DX C11 H17 N O7 C1CO[C@@H]....
156 1YCJ - GLU C5 H9 N O4 C(CC(=O)O)....
157 3C35 - KAI C10 H15 N O4 CC(=C)[C@H....
158 5MFW - KAI C10 H15 N O4 CC(=C)[C@H....
159 3C31 - KAI C10 H15 N O4 CC(=C)[C@H....
160 3FV1 Ki = 0.5 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
161 3C34 - KAI C10 H15 N O4 CC(=C)[C@H....
162 2F36 - GLU C5 H9 N O4 C(CC(=O)O)....
163 3GBA Ki = 0.848 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
164 3FV2 Ki = 7.7 nM NDZ C11 H17 N O8 C1[C@@H]2[....
165 2QS4 Kd = 38 nM LY5 C16 H24 F2 N2 O4 C1C[C@H]2C....
166 2QS3 Kd = 1.4 nM UBE C20 H19 N3 O6 S CC1=CN(C(=....
167 2OJT - UBA C14 H15 N3 O6 S CC1=CN(C(=....
168 3C33 - KAI C10 H15 N O4 CC(=C)[C@H....
169 2WKY Ki = 2.57 nM IBC C11 H14 N2 O4 C1CC=C(c2c....
170 2PBW Ki = 5.56 nM DOQ C15 H21 N O6 C[C@H](C=C....
171 4YMB Ki = 0.62 uM 4E7 C15 H19 N O4 CCC[C@@H]1....
172 3FVG Ki = 128 nM MS8 C11 H17 N O6 C1C[C@@H]2....
173 3C36 - KAI C10 H15 N O4 CC(=C)[C@H....
174 2F34 Kd = 0.13 uM UBA C14 H15 N3 O6 S CC1=CN(C(=....
175 3C32 - KAI C10 H15 N O4 CC(=C)[C@H....
176 2QS2 Kd = 186 nM UBF C13 H12 Br N3 O6 S c1csc(c1CN....
177 4DLD Ki = 1.5 uM TZG C12 H13 Cl N2 O6 c1c(c(cc(c....
178 3FVK Ki = 1.5 nM 8DX C11 H17 N O7 C1[C@@H](C....
179 2ZNU Ki = 7.7 nM NDZ C11 H17 N O8 C1[C@@H]2[....
180 3S2V Ki = 157 nM 3HU C15 H13 N3 O6 S2 c1csc(c1CN....
181 2QS1 Kd = 33 nM UB1 C14 H13 Br2 N3 O6 S CC1=CN(C(=....
182 4E0X - KAI C10 H15 N O4 CC(=C)[C@H....
183 5MFV - KAI C10 H15 N O4 CC(=C)[C@H....
184 2ZNT Ki = 0.5 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
185 2F35 Kd = 3.94 uM UBC C15 H15 N3 O6 c1ccc(c(c1....
186 5NEB Ki = 85 nM 8VE C8 H11 N3 O4 CN1[C@H]2C....
187 1VSO Ki = 18980 nM AT1 C11 H19 N2 O7 P CC(C)(C)c1....
188 5CC2 Kd = 80 uM CKA C10 H6 Cl N O3 c1cc2c(cc1....
189 2V3U Kd = 1 mM DSN C3 H7 N O3 C([C@H](C(....
190 4MH5 Ki = 7.43 uM GGL C5 H9 N O4 C(CC(=O)O)....
191 3U92 - KAI C10 H15 N O4 CC(=C)[C@H....
192 4E0W - KAI C10 H15 N O4 CC(=C)[C@H....
193 5O4F Ki = 22 nM 8VE C8 H11 N3 O4 CN1[C@H]2C....
194 4NWC Ki = 1.74 uM 2QE C9 H15 N O6 COC(=O)CC[....
195 4G8N Kd = 63 nM G8M C7 H11 N O4 C1C[C@@H](....
196 4YKK Ki = 1.7 mM DSN C3 H7 N O3 C([C@H](C(....
197 5CMC Kd = 2.48 uM GLY C2 H5 N O2 C(C(=O)O)N
198 5CMB Kd = 28.3 nM GLY C2 H5 N O2 C(C(=O)O)N
199 4YKJ Ki = 37 uM ALA C3 H7 N O2 C[C@@H](C(....
200 4YKI Kd = 2.7 nM GLY C2 H5 N O2 C(C(=O)O)N
201 4YKP - GLY C2 H5 N O2 C(C(=O)O)N
202 5EHM - OEM C5 H9 N O4 CN[C@H](CC....
203 5EHS - 2JJ C5 H12 N O5 P C(C[C@H](C....
204 5DTB - GLU C5 H9 N O4 C(CC(=O)O)....
205 4F2O Ki = 0.042 uM QUS C5 H7 N3 O5 C([C@@H](C....
206 3DP4 Kd = 43 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
207 4F22 Ki = 30.26 uM KAI C10 H15 N O4 CC(=C)[C@H....
208 4F3B Ki = 1.271 uM GLU C5 H9 N O4 C(CC(=O)O)....
209 4F2Q Ki = 0.042 uM QUS C5 H7 N3 O5 C([C@@H](C....
210 3RT8 - CWD C7 H8 Cl N3 O4 C1=C(C(=O)....
211 3M3F - P99 C16 H16 F2 N2 O4 S2 c1ccc(cc1)....
212 3LSX - PZI C6 H10 N2 O2 C1CC(=O)N(....
213 3LSW - GLU C5 H9 N O4 C(CC(=O)O)....
214 4ZDM Kd = 31 nM GLY C2 H5 N O2 C(C(=O)O)N
215 4WXJ - GLU C5 H9 N O4 C(CC(=O)O)....
216 4H8I - 11W C20 H21 N3 O4 c1ccc(cc1)....
217 4BDQ - CYS C3 H7 N O2 S C([C@@H](C....
218 2XXW - GLU C5 H9 N O4 C(CC(=O)O)....
219 1SD3 - SYM C6 H10 N O4 C[C@H](C[C....
220 2XXX - GLU C5 H9 N O4 C(CC(=O)O)....
221 2XXR - GLU C5 H9 N O4 C(CC(=O)O)....
222 3QXM Ki = 33 nM NDZ C11 H17 N O8 C1[C@@H]2[....
223 1S9T Ki = 253 nM QUS C5 H7 N3 O5 C([C@@H](C....
224 4BDR - KAI C10 H15 N O4 CC(=C)[C@H....
225 2XXT - KAI C10 H15 N O4 CC(=C)[C@H....
226 5CMM - SYM C6 H10 N O4 C[C@H](C[C....
227 2XXU - GLU C5 H9 N O4 C(CC(=O)O)....
228 4BDN - GLU C5 H9 N O4 C(CC(=O)O)....
229 1S50 Ki = 1.4 uM GLU C5 H9 N O4 C(CC(=O)O)....
230 2XXV - KAI C10 H15 N O4 CC(=C)[C@H....
231 5CMK ic50 = 30 nM LY5 C16 H24 F2 N2 O4 C1C[C@H]2C....
232 4BDL - GLU C5 H9 N O4 C(CC(=O)O)....
233 1S7Y Ki = 1.4 uM GLU C5 H9 N O4 C(CC(=O)O)....
234 1TT1 Ki = 64.6 nM KAI C10 H15 N O4 CC(=C)[C@H....
235 5IKB Kd = 1.9 nM KAI C10 H15 N O4 CC(=C)[C@H....
236 5DT6 - GLU C5 H9 N O4 C(CC(=O)O)....
237 5ICT - GLU C5 H9 N O4 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OEM; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 OEM 1 1
2 MLE 0.592593 0.666667
3 NCD 0.5 0.621622
4 NFQ 0.46875 0.69697
5 158 0.416667 0.685714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EHS; Ligand: 5OY; Similar sites found: 9
This union binding pocket(no: 1) in the query (biounit: 5ehs.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4DZ1 DAL 0.0004999 0.40362 10.4247
2 2YJP CYS 0.004443 0.43561 22.3881
3 1PBQ DK1 0.00001948 0.48335 44.0299
4 5DEX 5E0 0.0002368 0.48898 44.7761
5 4JWX 1N4 0.0004684 0.48126 44.7761
6 2RCA GLY 0.0001058 0.41445 44.7761
7 5DEX GLY 0.0009421 0.40794 44.7761
8 2RC8 DSN 0.00007562 0.41856 45.1493
9 3OEN GLU 0.001305 0.42335 45.8955
Pocket No.: 2; Query (leader) PDB : 5EHS; Ligand: 2JJ; Similar sites found: 9
This union binding pocket(no: 2) in the query (biounit: 5ehs.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4DZ1 DAL 0.0004999 0.40362 10.4247
2 2YJP CYS 0.004443 0.43561 22.3881
3 1PBQ DK1 0.00001948 0.48335 44.0299
4 5DEX 5E0 0.0002368 0.48898 44.7761
5 4JWX 1N4 0.0004684 0.48126 44.7761
6 2RCA GLY 0.0001058 0.41445 44.7761
7 5DEX GLY 0.0009421 0.40794 44.7761
8 2RC8 DSN 0.00007562 0.41856 45.1493
9 3OEN GLU 0.001305 0.42335 45.8955
Pocket No.: 3; Query (leader) PDB : 5EHS; Ligand: 5OY; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5ehs.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5EHS; Ligand: 2JJ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5ehs.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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