Receptor
PDB id Resolution Class Description Source Keywords
5CC2 2.5 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURE OF THE LIGAND-BINDING DOMAIN OF THE IONOTROPIC GLU RECEPTOR-LIKE GLUD2 IN COMPLEX WITH 7-CKA RATTUS NORVEGICUS IONOTROPIC GLUTAMATE RECEPTOR GLUD2 LIGAND BINDING DOMAINRECEPTOR ANTAGONIST SIGNALING PROTEIN
Ref.: PHARMACOLOGY AND STRUCTURAL ANALYSIS OF LIGAND BIND THE ORTHOSTERIC SITE OF GLUTAMATE-LIKE GLUD2 RECEPT MOL.PHARMACOL. V. 89 253 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CKA A:301;
A:302;
A:303;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 80 uM
223.613 C10 H6 Cl N O3 c1cc2...
GOL A:304;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
CL A:305;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5CC2 2.5 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURE OF THE LIGAND-BINDING DOMAIN OF THE IONOTROPIC GLU RECEPTOR-LIKE GLUD2 IN COMPLEX WITH 7-CKA RATTUS NORVEGICUS IONOTROPIC GLUTAMATE RECEPTOR GLUD2 LIGAND BINDING DOMAINRECEPTOR ANTAGONIST SIGNALING PROTEIN
Ref.: PHARMACOLOGY AND STRUCTURAL ANALYSIS OF LIGAND BIND THE ORTHOSTERIC SITE OF GLUTAMATE-LIKE GLUD2 RECEPT MOL.PHARMACOL. V. 89 253 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 5CC2 Kd = 80 uM CKA C10 H6 Cl N O3 c1cc2c(cc1....
2 2V3U Kd = 1 mM DSN C3 H7 N O3 C([C@H](C(....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 5CC2 Kd = 80 uM CKA C10 H6 Cl N O3 c1cc2c(cc1....
2 2V3U Kd = 1 mM DSN C3 H7 N O3 C([C@H](C(....
50% Homology Family (264)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 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 6HC9 - FXW C22 H26 N4 O4 S2 c1cc2c(cc1....
19 6YK3 Ki = 17.5 uM PVQ C9 H12 N4 O4 C1C2=C(CN1....
20 2XHD - GLU C5 H9 N O4 C(CC(=O)O)....
21 3B7D - CNI C9 H2 N4 O4 C1=C(C(=CC....
22 4U1Z - KAI C10 H15 N O4 CC(=C)[C@H....
23 1WVJ Ki = 185 nM IBC C11 H14 N2 O4 C1CC=C(c2c....
24 1P1U - AMQ C7 H10 N2 O4 Cc1c(c(no1....
25 4Q30 - NWD C7 H8 N4 O6 C1=C(C(=O)....
26 6YK2 Ki = 0.762 uM CGW C9 H11 N3 O4 S C1C2=C(CS1....
27 4U23 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
28 6Q60 - HJH C6 H10 N4 O3 Cn1nc(c(n1....
29 1MQG ic50 = 0.52 uM IWD C7 H8 I N3 O4 C1=C(C(=O)....
30 3BBR - BHY C20 H28 N2 O4 S2 C[C@@H](CN....
31 3LSF - PZI C6 H10 N2 O2 C1CC(=O)N(....
32 3PMX - 808 C18 H20 F3 N O3 S CC(C)S(=O)....
33 2ANJ - KAI C10 H15 N O4 CC(=C)[C@H....
34 2XX8 - 1NE C17 H18 F3 N3 O CN(C)C(=O)....
35 1P1Q Kd = 12.8 uM AMQ C7 H10 N2 O4 Cc1c(c(no1....
36 2AL5 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
37 5YBG ic50 = 0.03 uM 8SO C21 H30 N2 O4 S2 C[C@@H](CN....
38 1M5E ic50 = 20.1 nM AM1 C8 H10 N2 O5 Cc1c(c(no1....
39 3BKI ic50 = 7.6 uM FQX C8 H4 N4 O4 c1c2c(cc3c....
40 2AIX - U1K C10 H16 N2 O3 S CC(C)(C)c1....
41 3B6W - GLU C5 H9 N O4 C(CC(=O)O)....
42 2I3W - GLU C5 H9 N O4 C(CC(=O)O)....
43 3O6H - O25 C18 H22 F3 N5 O2 S CCNCc1cn(n....
44 6HCC - GLU C5 H9 N O4 C(CC(=O)O)....
45 3KGC - ZK1 C14 H15 F3 N3 O6 P c1c(c(cc2c....
46 3BFU Ki = 531 nM R2P C5 H7 N3 O3 S C(c1c(nsn1....
47 3UA8 ic50 = 14 nM 08W C15 H13 F3 N6 O5 S CNC(=O)c1c....
48 4LZ7 - GLU C5 H9 N O4 C(CC(=O)O)....
49 1FTL ic50 = 998 nM DNQ C8 H2 N4 O6 C1=C(C(=CC....
50 3B6Q - GLU C5 H9 N O4 C(CC(=O)O)....
51 3RN8 - RN8 C22 H16 N2 O4 S2 CCc1c(c(c(....
52 1P1W - AMQ C7 H10 N2 O4 Cc1c(c(no1....
53 1MQI ic50 = 23.53 nM FWD C7 H8 F N3 O4 C1=C(C(=O)....
54 3O29 - O29 C23 H30 F3 N5 O2 S CN(C)CCNC(....
55 1FTJ ic50 = 821 nM GLU C5 H9 N O4 C(CC(=O)O)....
56 3PD9 Ki = 494 nM HA5 C7 H8 N2 O4 C1c2c(onc2....
57 1M5B ic50 = 9.7 nM BN1 C8 H10 N6 O4 Cn1nc(nn1)....
58 6HCA - FXW C22 H26 N4 O4 S2 c1cc2c(cc1....
59 3EN3 - KAI C10 H15 N O4 CC(=C)[C@H....
60 1SYH Ki = 393 nM CPW C10 H13 N3 O4 C1CC2=C(C1....
61 4X48 - XPF C18 H20 N2 O4 S2 CC(C)S(=O)....
62 3H6W - NS7 C19 H29 N3 O4 S2 Cc1cc2c(cc....
63 1MY4 - IWD C7 H8 I N3 O4 C1=C(C(=O)....
64 4IGT Kd = 12.8 nM 3ZA C9 H16 N2 O6 CN(C(=O)CC....
65 3M3L - P99 C16 H16 F2 N2 O4 S2 c1ccc(cc1)....
66 6GL4 - GLU C5 H9 N O4 C(CC(=O)O)....
67 5CBR Kd = 1.8 uM 4ZK C14 H12 Cl2 N2 O3 c1c(cc(c(c....
68 4GXS - 0YS C18 H21 Cl2 N3 O9 c1c(cc(c(c....
69 4U21 - FWF C24 H36 N2 O4 S2 C[C@@H](CN....
70 4YMA - 4E5 C12 H13 N O5 c1c(cc(cc1....
71 1FW0 - KAI C10 H15 N O4 CC(=C)[C@H....
72 1LB8 - AMQ C7 H10 N2 O4 Cc1c(c(no1....
73 3FAS Ki = 171 nM GLU C5 H9 N O4 C(CC(=O)O)....
74 4U22 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
75 6FQJ - ZK1 C14 H15 F3 N3 O6 P c1c(c(cc2c....
76 4ISU Ki = 0.21 mM IKM C12 H14 N2 O6 C1C=C[C@H]....
77 1MXU ic50 = 4 uM BWD C7 H8 Br N3 O4 C1=C(C(=O)....
78 4U4X Kd = 9.8 uM 3C2 C8 H11 N3 O2 S CCN1CNS(=O....
79 1MM7 ic50 = 20 nM QUS C5 H7 N3 O5 C([C@@H](C....
80 2XX9 - 1NF C19 H19 F4 N3 O c1cc(c(cc1....
81 3M3K - GLU C5 H9 N O4 C(CC(=O)O)....
82 2XXH - 1NG C20 H22 F3 N3 O c1cc(ccc1C....
83 5ZG3 Ki = 0.061 uM 9C6 C19 H16 N2 O3 S c1ccc(cc1)....
84 5FHM - 5XP C15 H17 N7 O4 c1cc(cc(c1....
85 4N07 Kd = 0.35 uM 2J9 C10 H11 F N2 O2 S c1cc2c(cc1....
86 3IJO - GLU C5 H9 N O4 C(CC(=O)O)....
87 3RNN - RNN C16 H28 N2 O4 S2 CC(C)S(=O)....
88 2AL4 - QUS C5 H7 N3 O5 C([C@@H](C....
89 4LZ5 - GLU C5 H9 N O4 C(CC(=O)O)....
90 4U4S Kd = 1200 uM 3C1 C8 H11 N3 O2 S CCN1CNS(=O....
91 4G8M Kd = 12.8 nM G8M C7 H11 N O4 C1C[C@@H](....
92 3H6T - CYZ C14 H16 Cl N3 O4 S2 c1c2c(cc(c....
93 3O6G - O27 C23 H28 F3 N5 O2 S C1CCc2c(c(....
94 1NNP - CE2 C10 H15 N2 O4 CC(C)(C)c1....
95 5YBF Kd = 543 nM 8SR C16 H17 F3 N4 O2 S Cc1cc(nn1C....
96 1P1N Kd = 0.16 uM KAI C10 H15 N O4 CC(=C)[C@H....
97 1M5D ic50 = 9.2 uM BRH C6 H7 Br N2 O4 C(c1c(c(no....
98 5ZG1 Ki = 0.019 uM 9C0 C17 H20 N2 O2 S CC(C)(C)c1....
99 3IK6 - GLU C5 H9 N O4 C(CC(=O)O)....
100 2XXI - JAC C18 H18 F3 N3 O2 c1cc(ccc1C....
101 4O3A Ki = 2.57 mM ASP C4 H7 N O4 C([C@@H](C....
102 3B6T - QUS C5 H7 N3 O5 C([C@@H](C....
103 6GIV - GLU C5 H9 N O4 C(CC(=O)O)....
104 4FAT - GLU C5 H9 N O4 C(CC(=O)O)....
105 3H6U - NS3 C18 H28 N4 O4 S2 Cc1cc2c(cc....
106 1NNK ic50 = 3.5 uM CE2 C10 H15 N2 O4 CC(C)(C)c1....
107 3FAT Kd = 22.8 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
108 3T9X - GLU C5 H9 N O4 C(CC(=O)O)....
109 1MY2 - AMQ C7 H10 N2 O4 Cc1c(c(no1....
110 3ILT - TRU C8 H8 Cl3 N3 O4 S2 c1c2c(cc(c....
111 3O6I - O26 C20 H29 N5 O2 S CC(C)(C)c1....
112 3DLN - GLU C5 H9 N O4 C(CC(=O)O)....
113 3RTW - NWD C7 H8 N4 O6 C1=C(C(=O)....
114 1MQD ic50 = 0.17 uM SHI C6 H8 N2 O4 c1c(c(no1)....
115 3T93 - GLU C5 H9 N O4 C(CC(=O)O)....
116 6Q54 - HJ8 C7 H12 N4 O3 CCn1c(c(nn....
117 6YK6 Ki = 135 uM OUB C9 H9 N3 O5 c1c2c(co1)....
118 6HCB - D45 C18 H22 N4 O4 S2 CN1CNS(=O)....
119 4F29 Ki = 0.168 uM QUS C5 H7 N3 O5 C([C@@H](C....
120 1MS7 ic50 = 0.17 uM SHI C6 H8 N2 O4 c1c(c(no1)....
121 3R7X ic50 = 0.082 uM QSN C12 H10 N6 O6 S CS(=O)(=O)....
122 3BFT Ki = 323 nM S2P C5 H7 N3 O3 S C(c1c(nsn1....
123 6FQH - E2Q C12 H8 N4 O6 S c1cc2c(c(c....
124 5JEI - FWD C7 H8 F N3 O4 C1=C(C(=O)....
125 3O28 - O28 C19 H21 F3 N4 O2 S C1CCc2c(c(....
126 4IY6 - MQS C15 H17 N3 O C[C@H]1CCC....
127 3LSL - PZI C6 H10 N2 O2 C1CC(=O)N(....
128 2XX7 - 1ND C19 H20 F3 N3 O c1cc(ccc1C....
129 1FTM Kd = 24.8 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
130 2GFE - GLU C5 H9 N O4 C(CC(=O)O)....
131 4F31 Ki = 2.08 uM KAI C10 H15 N O4 CC(=C)[C@H....
132 5ZG2 - ZK1 C14 H15 F3 N3 O6 P c1c(c(cc2c....
133 3T9U - CNI C9 H2 N4 O4 C1=C(C(=CC....
134 3T96 - IWD C7 H8 I N3 O4 C1=C(C(=O)....
135 3KFM - KAI C10 H15 N O4 CC(=C)[C@H....
136 6YK5 Ki = 4.73 uM PVK C9 H11 N3 O5 C1C2=C(CO1....
137 2I3V - GLU C5 H9 N O4 C(CC(=O)O)....
138 3T9H - KAI C10 H15 N O4 CC(=C)[C@H....
139 3PMW - G69 C18 H22 F3 N3 O3 S CC(C)S(=O)....
140 3H6V - NS6 C18 H27 N3 O4 S2 CN1CCN(CC1....
141 1LBB - KAI C10 H15 N O4 CC(=C)[C@H....
142 5BUU - 4V6 C10 H13 Cl N2 O2 S C[C@@H]1N(....
143 3H03 ic50 = 135 uM UBP C10 H13 N3 O6 C1=CN(C(=O....
144 6FQK - ZK1 C14 H15 F3 N3 O6 P c1c(c(cc2c....
145 1LB9 - DNQ C8 H2 N4 O6 C1=C(C(=CC....
146 1N0T ic50 = 12.2 uM AT1 C11 H19 N2 O7 P CC(C)(C)c1....
147 5ZG0 Ki = 0.082 uM 9C3 C16 H18 N2 O3 S CC(C)Oc1cc....
148 3T9V - CNI C9 H2 N4 O4 C1=C(C(=CC....
149 1GR2 - KAI C10 H15 N O4 CC(=C)[C@H....
150 5OEW - GLU C5 H9 N O4 C(CC(=O)O)....
151 3IL1 - GLU C5 H9 N O4 C(CC(=O)O)....
152 3DP6 - GLU C5 H9 N O4 C(CC(=O)O)....
153 4O3C Ki = 2.57 mM ASP C4 H7 N O4 C([C@@H](C....
154 3RTF - CWD C7 H8 Cl N3 O4 C1=C(C(=O)....
155 6FAZ - GLU C5 H9 N O4 C(CC(=O)O)....
156 1MM6 ic50 = 20 nM QUS C5 H7 N3 O5 C([C@@H](C....
157 4F3G Ki = 3.44 uM KAI C10 H15 N O4 CC(=C)[C@H....
158 4IY5 - GLU C5 H9 N O4 C(CC(=O)O)....
159 4F39 Ki = 3.44 uM KAI C10 H15 N O4 CC(=C)[C@H....
160 5FHO - 5XN C14 H14 Cl N6 O4 c1cc(cc(c1....
161 6HCH - D45 C18 H22 N4 O4 S2 CN1CNS(=O)....
162 2P2A Ki = 0.75 uM MP9 C14 H14 N6 O4 c1ccc(cc1)....
163 3TZA Ki = 3.15 uM TZG C12 H13 Cl N2 O6 c1c(c(cc(c....
164 5NIH Ki = 134 nM 8VE C8 H11 N3 O4 CN1[C@H]2C....
165 3O2A - O30 C22 H28 F3 N5 O2 S C1CCc2c(c(....
166 4LZ8 - 1YX C19 H27 F N4 O4 S CC(C)S(=O)....
167 1MQJ ic50 = 4.76 uM HWD C7 H9 N3 O4 C1=CN(C(=O....
168 5NG9 Ki = 191 nM 8VN C7 H8 N2 O5 C1[C@H]2[C....
169 5NS9 - GLU C5 H9 N O4 C(CC(=O)O)....
170 4F1Y Kd = 0.96 uM CNI C9 H2 N4 O4 C1=C(C(=CC....
171 5ELV Kd = 0.16 uM 5PX C10 H12 N2 O3 S c1cc2c(cc1....
172 6YK4 Ki = 7.89 uM CG8 C10 H14 N4 O4 CN1CC2=C(C....
173 4U1O - KAI C10 H15 N O4 CC(=C)[C@H....
174 1LBC - GLU C5 H9 N O4 C(CC(=O)O)....
175 3TDJ - GLU C5 H9 N O4 C(CC(=O)O)....
176 5FHN - 5XO C15 H16 N6 O4 Cc1cccc(c1....
177 4QF9 Ki = 37.1 uM 35K C12 H13 N3 O4 c1cc2c(cc1....
178 1TXF Ki = 57.2 nM GLU C5 H9 N O4 C(CC(=O)O)....
179 3GBB Ki = 126 nM MS8 C11 H17 N O6 C1C[C@@H]2....
180 5MFQ - 2J9 C10 H11 F N2 O2 S c1cc2c(cc1....
181 3FVN Ki = 169 nM 9DX C11 H17 N O7 C1CO[C@@H]....
182 1YCJ - GLU C5 H9 N O4 C(CC(=O)O)....
183 3C35 - KAI C10 H15 N O4 CC(=C)[C@H....
184 5MFW - KAI C10 H15 N O4 CC(=C)[C@H....
185 3C31 - KAI C10 H15 N O4 CC(=C)[C@H....
186 3FV1 Ki = 0.5 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
187 3C34 - KAI C10 H15 N O4 CC(=C)[C@H....
188 2F36 - GLU C5 H9 N O4 C(CC(=O)O)....
189 3GBA Ki = 0.848 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
190 6SBT Ki = 43 nM L5H C19 H12 F3 N5 O3 c1ccc(cc1)....
191 3FV2 Ki = 7.7 nM NDZ C11 H17 N O8 C1[C@@H]2[....
192 2QS4 Kd = 38 nM LY5 C16 H24 F2 N2 O4 C1C[C@H]2C....
193 2QS3 Kd = 1.4 nM UBE C20 H19 N3 O6 S CC1=CN(C(=....
194 2OJT - UBA C14 H15 N3 O6 S CC1=CN(C(=....
195 3C33 - KAI C10 H15 N O4 CC(=C)[C@H....
196 2WKY Ki = 2.57 nM IBC C11 H14 N2 O4 C1CC=C(c2c....
197 2PBW Ki = 5.56 nM DOQ C15 H21 N O6 C[C@H](C=C....
198 4YMB Ki = 0.62 uM 4E7 C15 H19 N O4 CCC[C@@H]1....
199 6FZ4 Ki = 1.12 uM EC8 C16 H9 F4 N3 O4 c1ccc(c(c1....
200 3FVG Ki = 128 nM MS8 C11 H17 N O6 C1C[C@@H]2....
201 3C36 - KAI C10 H15 N O4 CC(=C)[C@H....
202 2F34 Kd = 0.13 uM UBA C14 H15 N3 O6 S CC1=CN(C(=....
203 3C32 - KAI C10 H15 N O4 CC(=C)[C@H....
204 2QS2 Kd = 186 nM UBF C13 H12 Br N3 O6 S c1csc(c1CN....
205 4DLD Ki = 1.5 uM TZG C12 H13 Cl N2 O6 c1c(c(cc(c....
206 3FVK Ki = 1.5 nM 8DX C11 H17 N O7 C1[C@@H](C....
207 2ZNU Ki = 7.7 nM NDZ C11 H17 N O8 C1[C@@H]2[....
208 3S2V Ki = 157 nM 3HU C15 H13 N3 O6 S2 c1csc(c1CN....
209 2QS1 Kd = 33 nM UB1 C14 H13 Br2 N3 O6 S CC1=CN(C(=....
210 4E0X - KAI C10 H15 N O4 CC(=C)[C@H....
211 5MFV - KAI C10 H15 N O4 CC(=C)[C@H....
212 2ZNT Ki = 0.5 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
213 2F35 Kd = 3.94 uM UBC C15 H15 N3 O6 c1ccc(c(c1....
214 5NEB Ki = 17 nM 8VE C8 H11 N3 O4 CN1[C@H]2C....
215 1VSO Ki = 18980 nM AT1 C11 H19 N2 O7 P CC(C)(C)c1....
216 5CC2 Kd = 80 uM CKA C10 H6 Cl N O3 c1cc2c(cc1....
217 2V3U Kd = 1 mM DSN C3 H7 N O3 C([C@H](C(....
218 6JMV - SYM C6 H10 N O4 C[C@H](C[C....
219 4MH5 Ki = 7.43 uM GGL C5 H9 N O4 C(CC(=O)O)....
220 3U92 - KAI C10 H15 N O4 CC(=C)[C@H....
221 4E0W - KAI C10 H15 N O4 CC(=C)[C@H....
222 5O4F Ki = 208 uM 8VE C8 H11 N3 O4 CN1[C@H]2C....
223 4NWC Ki = 1.74 uM 2QE C9 H15 N O6 COC(=O)CC[....
224 4G8N Kd = 63 nM G8M C7 H11 N O4 C1C[C@@H](....
225 6F28 Ki = 2.15 uM CG8 C10 H14 N4 O4 CN1CC2=C(C....
226 5CMB Kd = 28.3 nM GLY C2 H5 N O2 C(C(=O)O)N
227 4YKJ Ki = 37 uM ALA C3 H7 N O2 C[C@@H](C(....
228 4YKI Kd = 2.7 nM GLY C2 H5 N O2 C(C(=O)O)N
229 4YKP - GLY C2 H5 N O2 C(C(=O)O)N
230 5EHM - OEM C5 H9 N O4 CN[C@H](CC....
231 5EHS - 2JJ C5 H12 N O5 P C(C[C@H](C....
232 5DTB - GLU C5 H9 N O4 C(CC(=O)O)....
233 4F2O Ki = 0.042 uM QUS C5 H7 N3 O5 C([C@@H](C....
234 3DP4 Kd = 43 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
235 4F22 Ki = 30.26 uM KAI C10 H15 N O4 CC(=C)[C@H....
236 4F3B Ki = 1.271 uM GLU C5 H9 N O4 C(CC(=O)O)....
237 4F2Q Ki = 0.042 uM QUS C5 H7 N3 O5 C([C@@H](C....
238 3RT8 - CWD C7 H8 Cl N3 O4 C1=C(C(=O)....
239 3M3F - P99 C16 H16 F2 N2 O4 S2 c1ccc(cc1)....
240 3LSX - PZI C6 H10 N2 O2 C1CC(=O)N(....
241 3LSW - GLU C5 H9 N O4 C(CC(=O)O)....
242 4WXJ - GLU C5 H9 N O4 C(CC(=O)O)....
243 4H8I - 11W C20 H21 N3 O4 c1ccc(cc1)....
244 4BDQ - CYS C3 H7 N O2 S C([C@@H](C....
245 2XXW - GLU C5 H9 N O4 C(CC(=O)O)....
246 1SD3 - SYM C6 H10 N O4 C[C@H](C[C....
247 2XXX - GLU C5 H9 N O4 C(CC(=O)O)....
248 2XXR - GLU C5 H9 N O4 C(CC(=O)O)....
249 3QXM Ki = 33 nM NDZ C11 H17 N O8 C1[C@@H]2[....
250 1S9T Ki = 253 nM QUS C5 H7 N3 O5 C([C@@H](C....
251 4BDR - KAI C10 H15 N O4 CC(=C)[C@H....
252 2XXT - KAI C10 H15 N O4 CC(=C)[C@H....
253 5CMM - SYM C6 H10 N O4 C[C@H](C[C....
254 2XXU - GLU C5 H9 N O4 C(CC(=O)O)....
255 4BDN - GLU C5 H9 N O4 C(CC(=O)O)....
256 1S50 Ki = 1.4 uM GLU C5 H9 N O4 C(CC(=O)O)....
257 2XXV - KAI C10 H15 N O4 CC(=C)[C@H....
258 5CMK ic50 = 30 nM LY5 C16 H24 F2 N2 O4 C1C[C@H]2C....
259 4BDL - GLU C5 H9 N O4 C(CC(=O)O)....
260 1S7Y Ki = 1.4 uM GLU C5 H9 N O4 C(CC(=O)O)....
261 1TT1 Ki = 64.6 nM KAI C10 H15 N O4 CC(=C)[C@H....
262 5IKB Kd = 1.9 nM KAI C10 H15 N O4 CC(=C)[C@H....
263 5DT6 - GLU C5 H9 N O4 C(CC(=O)O)....
264 5ICT - GLU C5 H9 N O4 C(CC(=O)O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CKA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CKA 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: CKA; Similar ligands found: 763
No: Ligand Similarity coefficient
1 2JK 0.9760
2 DK1 0.9751
3 30G 0.9732
4 KYA 0.9703
5 IQ5 0.9559
6 4KL 0.9512
7 BIK 0.9478
8 E1T 0.9477
9 15N 0.9475
10 JP2 0.9453
11 DNA 0.9450
12 6VD 0.9448
13 AA 0.9415
14 0JD 0.9415
15 TXW 0.9413
16 H5B 0.9408
17 0F9 0.9392
18 9AP 0.9381
19 LDR 0.9377
20 PEY 0.9370
21 THA 0.9369
22 HA5 0.9367
23 DRG 0.9359
24 ST2 0.9354
25 ANF 0.9351
26 M5H 0.9350
27 DNC 0.9348
28 BK9 0.9348
29 7FF 0.9347
30 NDG 0.9346
31 7ME 0.9332
32 BZJ 0.9304
33 7MX 0.9302
34 3J8 0.9300
35 M6Z 0.9297
36 4MU 0.9297
37 8HC 0.9288
38 SLS 0.9286
39 SRO 0.9278
40 ONR 0.9276
41 B56 0.9274
42 9FE 0.9274
43 QMS 0.9271
44 9ZE 0.9268
45 2GQ 0.9266
46 0FK 0.9262
47 5GT 0.9261
48 28S 0.9252
49 GNV 0.9244
50 LEL 0.9237
51 7I2 0.9226
52 JTA 0.9226
53 5F5 0.9225
54 1F1 0.9225
55 QIV 0.9220
56 VM1 0.9218
57 CSN 0.9208
58 TCR 0.9206
59 BA5 0.9205
60 NLA 0.9198
61 6NT 0.9195
62 8MO 0.9194
63 6KT 0.9193
64 M3Q 0.9191
65 HLD 0.9186
66 92P 0.9184
67 1X8 0.9179
68 GO2 0.9178
69 1HN 0.9178
70 AMR 0.9177
71 EWG 0.9176
72 0HN 0.9175
73 JAW 0.9173
74 0XT 0.9173
75 UAN 0.9172
76 5TZ 0.9171
77 M4E 0.9171
78 0GZ 0.9169
79 9UG 0.9168
80 0HO 0.9162
81 QPR 0.9161
82 LFQ 0.9160
83 8ZE 0.9160
84 NAG 0.9159
85 67X 0.9157
86 N2I 0.9156
87 2HU 0.9155
88 3NY 0.9155
89 DNF 0.9151
90 N1E 0.9151
91 BQ2 0.9147
92 EV2 0.9146
93 GJP 0.9143
94 7WR 0.9143
95 5VL 0.9140
96 C2Y 0.9139
97 3VX 0.9138
98 MD6 0.9137
99 2ZM 0.9135
100 PJW 0.9133
101 KDV 0.9128
102 PD2 0.9127
103 4I8 0.9124
104 SKF 0.9123
105 54X 0.9120
106 GNM 0.9120
107 4TU 0.9119
108 P83 0.9119
109 AJ1 0.9116
110 5VJ 0.9114
111 A7H 0.9111
112 8XL 0.9111
113 JB8 0.9108
114 BOQ 0.9106
115 E1K 0.9106
116 774 0.9104
117 Z5P 0.9104
118 IQZ 0.9102
119 AY4 0.9102
120 GNJ 0.9100
121 M1Q 0.9100
122 CH9 0.9099
123 V1T 0.9098
124 28N 0.9098
125 9R5 0.9093
126 M5K 0.9089
127 AJ2 0.9089
128 KLK 0.9088
129 KJU 0.9085
130 N91 0.9084
131 HBO 0.9083
132 TSS 0.9080
133 ZYR 0.9079
134 2O6 0.9079
135 ICO 0.9078
136 N8Y 0.9076
137 2LY 0.9075
138 JDN 0.9074
139 9CA 0.9072
140 9FL 0.9072
141 IAC 0.9072
142 M6N 0.9070
143 27B 0.9069
144 1IT 0.9069
145 M2K 0.9067
146 MEW 0.9067
147 PDC 0.9065
148 6NI 0.9064
149 CWJ 0.9062
150 5V7 0.9061
151 G1P 0.9061
152 2K8 0.9060
153 3A9 0.9060
154 49P 0.9059
155 CKU 0.9059
156 AQO 0.9059
157 FLV 0.9057
158 4RU 0.9057
159 5NI 0.9055
160 5TY 0.9055
161 SYA 0.9051
162 IOS 0.9045
163 OKM 0.9044
164 9UL 0.9036
165 8NX 0.9035
166 EV3 0.9033
167 K3Q 0.9033
168 8WZ 0.9032
169 ABI 0.9032
170 L07 0.9031
171 URC 0.9031
172 PE0 0.9030
173 5WY 0.9030
174 II4 0.9030
175 8G0 0.9030
176 M78 0.9025
177 5F8 0.9024
178 TWO 0.9023
179 Y3L 0.9023
180 94W 0.9022
181 MAJ 0.9021
182 96R 0.9021
183 3MG 0.9021
184 AJY 0.9019
185 J9W 0.9018
186 2FQ 0.9016
187 XAZ 0.9012
188 MZM 0.9010
189 344 0.9009
190 6BL 0.9007
191 JR2 0.9006
192 QX4 0.9005
193 MUR 0.9005
194 TSR 0.9004
195 TT4 0.9004
196 CX4 0.9003
197 55D 0.9003
198 GDL 0.9002
199 5OF 0.9002
200 6QF 0.9001
201 DX7 0.9000
202 4BL 0.8999
203 NID 0.8999
204 5RN 0.8999
205 Q24 0.8998
206 226 0.8998
207 1A7 0.8996
208 5GV 0.8996
209 FQX 0.8995
210 HHS 0.8995
211 FDR 0.8994
212 W81 0.8994
213 MS9 0.8994
214 4HC 0.8992
215 6FB 0.8991
216 GI3 0.8991
217 363 0.8991
218 7B3 0.8990
219 5XC 0.8990
220 6ZW 0.8988
221 LL1 0.8988
222 ODO 0.8987
223 X0W 0.8987
224 OAI 0.8987
225 4ME 0.8983
226 XHP 0.8983
227 RD4 0.8982
228 6DP 0.8981
229 OW7 0.8981
230 EY2 0.8980
231 5GU 0.8980
232 TQU 0.8979
233 44V 0.8977
234 BGC 0.8976
235 5OB 0.8976
236 2HC 0.8976
237 KW8 0.8976
238 1X7 0.8975
239 NGO 0.8975
240 HQD 0.8971
241 LZ2 0.8970
242 AN3 0.8969
243 PRZ 0.8968
244 7VS 0.8967
245 582 0.8967
246 YE7 0.8966
247 DQU 0.8966
248 2D3 0.8963
249 75K 0.8963
250 I6G 0.8962
251 ROI 0.8962
252 7O4 0.8961
253 B55 0.8961
254 5JQ 0.8960
255 5NS 0.8960
256 61M 0.8960
257 67Y 0.8960
258 1FE 0.8959
259 97T 0.8957
260 12T 0.8956
261 ANC 0.8956
262 F31 0.8955
263 JG8 0.8954
264 M0W 0.8953
265 J38 0.8951
266 OTW 0.8951
267 5WT 0.8950
268 8TX 0.8949
269 5JL 0.8948
270 M0Q 0.8947
271 GNL 0.8946
272 F2W 0.8946
273 6ME 0.8945
274 B62 0.8945
275 FCD 0.8944
276 8WO 0.8943
277 7ZE 0.8941
278 M1H 0.8941
279 BZ3 0.8941
280 J9Q 0.8939
281 MS0 0.8939
282 AZ8 0.8937
283 ET0 0.8936
284 YZ9 0.8936
285 QBK 0.8935
286 K82 0.8933
287 44W 0.8933
288 X8D 0.8933
289 3R4 0.8931
290 7MW 0.8931
291 VK3 0.8931
292 U7E 0.8930
293 ESX 0.8929
294 5RO 0.8929
295 TU0 0.8926
296 NQ 0.8926
297 64C 0.8923
298 SYR 0.8922
299 209 0.8922
300 XQK 0.8921
301 JF1 0.8920
302 657 0.8920
303 QQQ 0.8920
304 N2M 0.8918
305 CLZ 0.8917
306 2ZQ 0.8917
307 8GK 0.8913
308 BZQ 0.8913
309 X11 0.8912
310 428 0.8912
311 NGA 0.8911
312 J6W 0.8910
313 0N7 0.8909
314 537 0.8909
315 JF2 0.8907
316 BPU 0.8903
317 DXK 0.8903
318 RXA 0.8902
319 QSH 0.8900
320 CKX 0.8899
321 Z21 0.8898
322 60L 0.8898
323 K68 0.8897
324 O2A 0.8897
325 2LW 0.8897
326 VNL 0.8896
327 1VK 0.8896
328 P9E 0.8896
329 G14 0.8895
330 D87 0.8895
331 CFA 0.8894
332 D80 0.8892
333 L1T 0.8892
334 DX3 0.8892
335 MVN 0.8890
336 X0U 0.8889
337 9KZ 0.8888
338 DEW 0.8888
339 5NE 0.8888
340 39U 0.8888
341 ESP 0.8886
342 UFO 0.8885
343 68A 0.8884
344 GNY 0.8884
345 MO8 0.8883
346 F40 0.8882
347 4BY 0.8882
348 BPY 0.8881
349 PLP 0.8881
350 3SU 0.8880
351 PRL 0.8880
352 E7S 0.8880
353 8IG 0.8879
354 1QP 0.8879
355 FUD 0.8879
356 KLV 0.8879
357 IBM 0.8878
358 PQK 0.8877
359 DRL 0.8877
360 2KA 0.8876
361 3MB 0.8875
362 M5N 0.8875
363 7FU 0.8875
364 R9Y 0.8873
365 1AJ 0.8872
366 0FO 0.8871
367 OVM 0.8870
368 C09 0.8870
369 INE 0.8870
370 GLC 0.8870
371 4V2 0.8869
372 DBJ 0.8868
373 XG1 0.8867
374 2AK 0.8867
375 XFE 0.8866
376 C9E 0.8865
377 JWS 0.8865
378 OTD 0.8864
379 S0E 0.8864
380 GNR 0.8862
381 CK2 0.8862
382 MIL 0.8861
383 ESI 0.8861
384 DPT 0.8861
385 O82 0.8861
386 2UZ 0.8860
387 ZZA 0.8859
388 5FL 0.8858
389 KTW 0.8855
390 EY7 0.8854
391 S60 0.8854
392 KMY 0.8854
393 H33 0.8853
394 PH2 0.8853
395 H70 0.8853
396 EA1 0.8851
397 ZME 0.8849
398 RM1 0.8849
399 GDE 0.8848
400 692 0.8848
401 AJG 0.8847
402 BZ2 0.8846
403 K25 0.8842
404 G12 0.8842
405 VUP 0.8841
406 EN1 0.8839
407 PUE 0.8838
408 52F 0.8836
409 15E 0.8836
410 GF4 0.8835
411 OA3 0.8833
412 52C 0.8832
413 5E5 0.8832
414 HHR 0.8830
415 39Z 0.8830
416 EUE 0.8829
417 2BG 0.8829
418 L22 0.8829
419 BTY 0.8828
420 78Y 0.8826
421 3VQ 0.8826
422 8G6 0.8825
423 TNF 0.8825
424 MUA 0.8824
425 HQJ 0.8824
426 FGZ 0.8824
427 MB1 0.8823
428 OTA 0.8821
429 0LO 0.8819
430 NVU 0.8819
431 96U 0.8817
432 3R6 0.8814
433 LF5 0.8814
434 MHK 0.8813
435 ARP 0.8813
436 2F6 0.8812
437 SNO 0.8811
438 WUB 0.8810
439 8NB 0.8810
440 AZ9 0.8809
441 B60 0.8808
442 CUT 0.8807
443 LP8 0.8807
444 4XF 0.8807
445 I7A 0.8805
446 2FY 0.8803
447 MQB 0.8801
448 3QV 0.8801
449 3ZB 0.8800
450 4VY 0.8800
451 61O 0.8800
452 TTY 0.8799
453 K44 0.8796
454 BDP 0.8796
455 HNQ 0.8795
456 D07 0.8794
457 K48 0.8794
458 KIB 0.8794
459 R20 0.8793
460 ZZ8 0.8792
461 HRM 0.8790
462 JTH 0.8790
463 RVE 0.8790
464 AZM 0.8789
465 YE6 0.8788
466 NRA 0.8788
467 IV2 0.8786
468 BEA 0.8786
469 XI7 0.8785
470 P9I 0.8785
471 BY5 0.8785
472 1L5 0.8785
473 I3A 0.8784
474 761 0.8783
475 N0Z 0.8782
476 OW4 0.8782
477 F95 0.8781
478 2J9 0.8781
479 OPA 0.8780
480 MAQ 0.8780
481 JU2 0.8779
482 4AU 0.8779
483 27M 0.8778
484 OQC 0.8777
485 DHK 0.8777
486 BGU 0.8777
487 5PX 0.8775
488 F12 0.8775
489 TMG 0.8775
490 8W9 0.8773
491 VXX 0.8773
492 B4O 0.8772
493 8XQ 0.8771
494 COL 0.8770
495 0W1 0.8769
496 GTR 0.8768
497 RKV 0.8768
498 F9Y 0.8767
499 JCZ 0.8765
500 HJ7 0.8763
501 9MG 0.8763
502 PQ0 0.8759
503 9X5 0.8759
504 F69 0.8759
505 SU9 0.8759
506 TRP 0.8758
507 NPL 0.8757
508 1AL 0.8757
509 OCH 0.8754
510 795 0.8754
511 4VS 0.8753
512 878 0.8752
513 P4L 0.8752
514 H4B 0.8752
515 2AQ 0.8751
516 8S0 0.8751
517 49O 0.8750
518 2FX 0.8750
519 OVP 0.8749
520 HBI 0.8749
521 YTX 0.8745
522 TNL 0.8745
523 DDU 0.8744
524 2UD 0.8744
525 GAL 0.8742
526 COU 0.8742
527 ES5 0.8742
528 Q71 0.8741
529 M1E 0.8741
530 6MW 0.8740
531 4FS 0.8739
532 JB5 0.8739
533 BIO 0.8739
534 5B2 0.8738
535 LI6 0.8738
536 IOP 0.8737
537 LZM 0.8737
538 H42 0.8736
539 SG2 0.8732
540 K32 0.8732
541 A1Y 0.8729
542 1KP 0.8728
543 6TZ 0.8728
544 9DG 0.8727
545 HNT 0.8727
546 YH7 0.8726
547 60Q 0.8724
548 5SJ 0.8724
549 UNJ 0.8723
550 NOJ 0.8722
551 2HQ 0.8721
552 PRF 0.8721
553 L5V 0.8720
554 MQN 0.8720
555 9KT 0.8719
556 TTL 0.8718
557 25O 0.8718
558 STT 0.8717
559 FLC 0.8717
560 JA8 0.8717
561 3XR 0.8715
562 GV9 0.8715
563 8WT 0.8714
564 AIN 0.8712
565 G6P 0.8712
566 A5H 0.8710
567 42A 0.8709
568 B21 0.8708
569 XM5 0.8708
570 6R8 0.8707
571 Q6T 0.8707
572 1XM 0.8706
573 ODK 0.8706
574 42C 0.8706
575 03V 0.8705
576 UXH 0.8703
577 SYV 0.8703
578 R8Y 0.8700
579 PMP 0.8700
580 PPY 0.8700
581 LFN 0.8700
582 ES2 0.8698
583 CUH 0.8698
584 3C5 0.8697
585 DPZ 0.8697
586 20J 0.8696
587 EXD 0.8695
588 LIP 0.8695
589 64E 0.8695
590 7W1 0.8695
591 GC2 0.8694
592 TIY 0.8693
593 ITE 0.8691
594 3VW 0.8690
595 4FF 0.8690
596 KUF 0.8689
597 OMD 0.8689
598 1P8 0.8688
599 IPD 0.8687
600 FE DB1 0.8687
601 7NI 0.8687
602 0FN 0.8687
603 VGD 0.8684
604 LT8 0.8684
605 UFV 0.8683
606 OSB 0.8682
607 0SX 0.8682
608 EVF 0.8681
609 FF2 0.8681
610 RNO 0.8680
611 6RQ 0.8680
612 0FR 0.8679
613 EUG 0.8678
614 4JQ 0.8678
615 APZ 0.8678
616 B5D 0.8678
617 SKA 0.8677
618 XCG 0.8676
619 AKH 0.8676
620 AJV 0.8676
621 GHM 0.8676
622 FDB 0.8676
623 CNI 0.8676
624 BOA 0.8674
625 GCS 0.8674
626 SHA 0.8673
627 0TU 0.8671
628 XAN 0.8670
629 G3F 0.8669
630 TOF 0.8668
631 MR1 0.8668
632 IHB 0.8667
633 549 0.8666
634 4XV 0.8666
635 J01 0.8664
636 EVA 0.8661
637 CWS 0.8661
638 A2G 0.8661
639 PXL 0.8660
640 K37 0.8659
641 GUN 0.8658
642 4AA 0.8658
643 CHB 0.8656
644 NTZ 0.8655
645 D3G 0.8655
646 N7I 0.8654
647 2ED 0.8654
648 YZM 0.8654
649 AZA 0.8651
650 MNP 0.8648
651 PFL 0.8648
652 SKM 0.8647
653 GCB 0.8646
654 4XS 0.8645
655 X48 0.8644
656 ZSP 0.8642
657 PX7 0.8642
658 LZB 0.8640
659 CCV 0.8639
660 39O 0.8638
661 37T 0.8638
662 12Q 0.8636
663 GSY 0.8634
664 BCP 0.8634
665 G3E 0.8634
666 5NN 0.8633
667 AXX 0.8633
668 2D2 0.8633
669 MXX 0.8633
670 QSB 0.8632
671 K22 0.8631
672 22L 0.8630
673 IL5 0.8630
674 0NX 0.8630
675 GZ2 0.8630
676 A6W 0.8629
677 OCZ 0.8629
678 6AP 0.8628
679 CUE 0.8627
680 9TF 0.8625
681 A29 0.8625
682 36R 0.8624
683 HQT 0.8622
684 PIQ 0.8622
685 NPA 0.8622
686 ICB 0.8622
687 F5C 0.8621
688 0UL 0.8620
689 IGA 0.8620
690 THM 0.8617
691 NDH 0.8617
692 3GX 0.8617
693 5OO 0.8616
694 SQP 0.8615
695 DIN 0.8614
696 C2U 0.8614
697 CLW 0.8614
698 X0T 0.8614
699 XQG 0.8613
700 6GU 0.8613
701 S3C 0.8608
702 PYQ 0.8608
703 LQ2 0.8608
704 GZL 0.8607
705 DT7 0.8607
706 P9P 0.8605
707 535 0.8604
708 1WC 0.8604
709 091 0.8603
710 MRW 0.8602
711 ET2 0.8602
712 3E2 0.8602
713 EAE 0.8602
714 5CU 0.8601
715 IWT 0.8601
716 1P7 0.8600
717 RB2 0.8598
718 J5I 0.8598
719 X2M 0.8597
720 4JT 0.8596
721 3Y7 0.8596
722 6FZ 0.8594
723 0CU 0.8593
724 BP7 0.8592
725 DHB 0.8592
726 Q7A 0.8591
727 JRO 0.8591
728 EVO 0.8590
729 141 0.8588
730 KJH 0.8585
731 F4E 0.8584
732 86J 0.8584
733 9TW 0.8581
734 P7Y 0.8580
735 6X9 0.8580
736 ZYQ 0.8578
737 A73 0.8575
738 12B 0.8574
739 0P6 0.8573
740 KT7 0.8573
741 9CE 0.8566
742 FER 0.8566
743 A7W 0.8564
744 GO8 0.8563
745 680 0.8563
746 GCU 0.8560
747 APS 0.8559
748 K2T 0.8557
749 NNO 0.8556
750 4AN 0.8556
751 IA2 0.8555
752 QR2 0.8552
753 4A3 0.8551
754 FHB 0.8550
755 NKI 0.8542
756 EMZ 0.8541
757 1V4 0.8539
758 DA4 0.8538
759 TIA 0.8533
760 5VM 0.8532
761 AZG 0.8530
762 7CT 0.8522
763 5B1 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5CC2; Ligand: CKA; 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: 5cc2.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5CC2; Ligand: CKA; 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: 5cc2.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5CC2; Ligand: CKA; 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: 5cc2.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
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