Receptor
PDB id Resolution Class Description Source Keywords
4LZ7 2.1 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURES OF GLUR2 LIGAND-BINDING-DOMAIN IN COMPLEX GLUTAMATE AND POSITIVE ALLOSTERIC MODULATORS RATTUS NORVEGICUS AMPA RECEPTOR ALLOSTERIC MODULATOR TRANSPORT PROTEIN
Ref.: DISCOVERY AND CHARACTERIZATION OF A NOVEL DIHYDROIS CLASS OF ALPHA-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLE ACID (AMPA) RECEPTOR POTENTIATORS. J.MED.CHEM. V. 56 9180 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN B:801;
A:801;
C:802;
B:802;
C:801;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
GLU A:802;
B:803;
C:803;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
147.129 C5 H9 N O4 C(CC(...
1YW C:804;
B:804;
Valid;
Valid;
none;
none;
submit data
305.347 C16 H20 F N3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1M5B 1.85 Å NON-ENZYME: SIGNAL_HORMONE X-RAY STRUCTURE OF THE GLUR2 LIGAND BINDING CORE (S1S2J) IN WITH 2-ME-TET-AMPA AT 1.85 A RESOLUTION. RATTUS NORVEGICUS IONOTROPIC GLUTAMATE RECEPTOR GLUR2 LIGAND BINDING CORE ACOMPLEX MEMBRANE PROTEIN
Ref.: STRUCTURAL BASIS FOR AMPA RECEPTOR ACTIVATION AND L SELECTIVITY: CRYSTAL STRUCTURES OF FIVE AGONIST COM WITH THE GLUR2 LIGAND-BINDING CORE J.MOL.BIOL. V. 322 93 2002
Members (171)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 301 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 2XHD - GLU C5 H9 N O4 C(CC(=O)O)....
20 3B7D - CNI C9 H2 N4 O4 C1=C(C(=CC....
21 4U1Z - KAI C10 H15 N O4 CC(=C)[C@H....
22 1WVJ Ki = 185 nM IBC C11 H14 N2 O4 C1CC=C(c2c....
23 1P1U - AMQ C7 H10 N2 O4 Cc1c(c(no1....
24 4Q30 - NWD C7 H8 N4 O6 C1=C(C(=O)....
25 4U23 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
26 6Q60 - HJH C6 H10 N4 O3 Cn1nc(c(n1....
27 1MQG ic50 = 0.52 uM IWD C7 H8 I N3 O4 C1=C(C(=O)....
28 3BBR - BHY C20 H28 N2 O4 S2 C[C@@H](CN....
29 3LSF - PZI C6 H10 N2 O2 C1CC(=O)N(....
30 3PMX - 808 C18 H20 F3 N O3 S CC(C)S(=O)....
31 2ANJ - KAI C10 H15 N O4 CC(=C)[C@H....
32 2XX8 - 1NE C17 H18 F3 N3 O CN(C)C(=O)....
33 1P1Q Kd = 12.8 uM AMQ C7 H10 N2 O4 Cc1c(c(no1....
34 2AL5 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
35 5YBG ic50 = 0.03 uM 8SO C21 H30 N2 O4 S2 C[C@@H](CN....
36 1M5E ic50 = 20.1 nM AM1 C8 H10 N2 O5 Cc1c(c(no1....
37 3BKI ic50 = 7.6 uM FQX C8 H4 N4 O4 c1c2c(cc3c....
38 2AIX - U1K C10 H16 N2 O3 S CC(C)(C)c1....
39 3B6W - GLU C5 H9 N O4 C(CC(=O)O)....
40 2I3W - GLU C5 H9 N O4 C(CC(=O)O)....
41 3O6H - O25 C18 H22 F3 N5 O2 S CCNCc1cn(n....
42 6HCC - GLU C5 H9 N O4 C(CC(=O)O)....
43 3KGC - ZK1 C14 H15 F3 N3 O6 P c1c(c(cc2c....
44 3BFU Ki = 531 nM R2P C5 H7 N3 O3 S C(c1c(nsn1....
45 3UA8 ic50 = 14 nM 08W C15 H13 F3 N6 O5 S CNC(=O)c1c....
46 4LZ7 - GLU C5 H9 N O4 C(CC(=O)O)....
47 1FTL ic50 = 998 nM DNQ C8 H2 N4 O6 C1=C(C(=CC....
48 3B6Q - GLU C5 H9 N O4 C(CC(=O)O)....
49 3RN8 - RN8 C22 H16 N2 O4 S2 CCc1c(c(c(....
50 1P1W - AMQ C7 H10 N2 O4 Cc1c(c(no1....
51 1MQI ic50 = 23.53 nM FWD C7 H8 F N3 O4 C1=C(C(=O)....
52 3O29 - O29 C23 H30 F3 N5 O2 S CN(C)CCNC(....
53 1FTJ ic50 = 821 nM GLU C5 H9 N O4 C(CC(=O)O)....
54 3PD9 Ki = 494 nM HA5 C7 H8 N2 O4 C1c2c(onc2....
55 1M5B ic50 = 9.7 nM BN1 C8 H10 N6 O4 Cn1nc(nn1)....
56 6HCA - FXW C22 H26 N4 O4 S2 c1cc2c(cc1....
57 3EN3 - KAI C10 H15 N O4 CC(=C)[C@H....
58 1SYH Ki = 393 nM CPW C10 H13 N3 O4 C1CC2=C(C1....
59 4X48 - XPF C18 H20 N2 O4 S2 CC(C)S(=O)....
60 3H6W - NS7 C19 H29 N3 O4 S2 Cc1cc2c(cc....
61 1MY4 - IWD C7 H8 I N3 O4 C1=C(C(=O)....
62 4IGT Ki = 40.8 uM 3ZA C9 H16 N2 O6 CN(C(=O)CC....
63 3M3L - P99 C16 H16 F2 N2 O4 S2 c1ccc(cc1)....
64 6GL4 - GLU C5 H9 N O4 C(CC(=O)O)....
65 5CBR Kd = 1.8 uM 4ZK C14 H12 Cl2 N2 O3 c1c(cc(c(c....
66 4GXS - 0YS C18 H21 Cl2 N3 O9 c1c(cc(c(c....
67 4U21 - FWF C24 H36 N2 O4 S2 C[C@@H](CN....
68 4YMA - 4E5 C12 H13 N O5 c1c(cc(cc1....
69 1FW0 - KAI C10 H15 N O4 CC(=C)[C@H....
70 1LB8 - AMQ C7 H10 N2 O4 Cc1c(c(no1....
71 3FAS Ki = 171 nM GLU C5 H9 N O4 C(CC(=O)O)....
72 4U22 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
73 6FQJ - ZK1 C14 H15 F3 N3 O6 P c1c(c(cc2c....
74 4ISU Ki = 0.21 mM IKM C12 H14 N2 O6 C1C=C[C@H]....
75 1MXU ic50 = 4 uM BWD C7 H8 Br N3 O4 C1=C(C(=O)....
76 4U4X Kd = 9.8 uM 3C2 C8 H11 N3 O2 S CCN1CNS(=O....
77 1MM7 ic50 = 20 nM QUS C5 H7 N3 O5 C([C@@H](C....
78 2XX9 - 1NF C19 H19 F4 N3 O c1cc(c(cc1....
79 3M3K - GLU C5 H9 N O4 C(CC(=O)O)....
80 2XXH - 1NG C20 H22 F3 N3 O c1cc(ccc1C....
81 5ZG3 Ki = 0.061 uM 9C6 C19 H16 N2 O3 S c1ccc(cc1)....
82 5FHM - 5XP C15 H17 N7 O4 c1cc(cc(c1....
83 4N07 Kd = 0.35 uM 2J9 C10 H11 F N2 O2 S c1cc2c(cc1....
84 3IJO - GLU C5 H9 N O4 C(CC(=O)O)....
85 3RNN - RNN C16 H28 N2 O4 S2 CC(C)S(=O)....
86 2AL4 - QUS C5 H7 N3 O5 C([C@@H](C....
87 4LZ5 - GLU C5 H9 N O4 C(CC(=O)O)....
88 4U4S Kd = 1200 uM 3C1 C8 H11 N3 O2 S CCN1CNS(=O....
89 4G8M Kd = 12.8 nM G8M C7 H11 N O4 C1C[C@@H](....
90 3H6T - CYZ C14 H16 Cl N3 O4 S2 c1c2c(cc(c....
91 3O6G - O27 C23 H28 F3 N5 O2 S C1CCc2c(c(....
92 1NNP - CE2 C10 H15 N2 O4 CC(C)(C)c1....
93 5YBF Kd = 543 nM 8SR C16 H17 F3 N4 O2 S Cc1cc(nn1C....
94 1P1N Kd = 0.16 uM KAI C10 H15 N O4 CC(=C)[C@H....
95 1M5D ic50 = 9.2 uM BRH C6 H7 Br N2 O4 C(c1c(c(no....
96 5ZG1 Ki = 0.019 uM 9C0 C17 H20 N2 O2 S CC(C)(C)c1....
97 3IK6 - GLU C5 H9 N O4 C(CC(=O)O)....
98 2XXI - JAC C18 H18 F3 N3 O2 c1cc(ccc1C....
99 4O3A Ki = 2.57 mM ASP C4 H7 N O4 C([C@@H](C....
100 3B6T - QUS C5 H7 N3 O5 C([C@@H](C....
101 6GIV - GLU C5 H9 N O4 C(CC(=O)O)....
102 4FAT - GLU C5 H9 N O4 C(CC(=O)O)....
103 3H6U - NS3 C18 H28 N4 O4 S2 Cc1cc2c(cc....
104 1NNK ic50 = 3.5 uM CE2 C10 H15 N2 O4 CC(C)(C)c1....
105 3FAT Ki = 22.8 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
106 3T9X - GLU C5 H9 N O4 C(CC(=O)O)....
107 1MY2 - AMQ C7 H10 N2 O4 Cc1c(c(no1....
108 3ILT - TRU C8 H8 Cl3 N3 O4 S2 c1c2c(cc(c....
109 3O6I - O26 C20 H29 N5 O2 S CC(C)(C)c1....
110 3DLN - GLU C5 H9 N O4 C(CC(=O)O)....
111 3RTW - NWD C7 H8 N4 O6 C1=C(C(=O)....
112 1MQD ic50 = 0.17 uM SHI C6 H8 N2 O4 c1c(c(no1)....
113 3T93 - GLU C5 H9 N O4 C(CC(=O)O)....
114 6Q54 - HJ8 C7 H12 N4 O3 CCn1c(c(nn....
115 6HCB - D45 C18 H22 N4 O4 S2 CN1CNS(=O)....
116 4F29 Ki = 0.168 uM QUS C5 H7 N3 O5 C([C@@H](C....
117 1MS7 ic50 = 0.17 uM SHI C6 H8 N2 O4 c1c(c(no1)....
118 3R7X ic50 = 0.082 uM QSN C12 H10 N6 O6 S CS(=O)(=O)....
119 3BFT Ki = 323 nM S2P C5 H7 N3 O3 S C(c1c(nsn1....
120 6FQH - E2Q C12 H8 N4 O6 S c1cc2c(c(c....
121 5JEI - FWD C7 H8 F N3 O4 C1=C(C(=O)....
122 3O28 - O28 C19 H21 F3 N4 O2 S C1CCc2c(c(....
123 4IY6 - MQS C15 H17 N3 O C[C@H]1CCC....
124 3LSL - PZI C6 H10 N2 O2 C1CC(=O)N(....
125 2XX7 - 1ND C19 H20 F3 N3 O c1cc(ccc1C....
126 1FTM Kd = 24.8 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
127 2GFE - GLU C5 H9 N O4 C(CC(=O)O)....
128 4F31 Ki = 2.08 uM KAI C10 H15 N O4 CC(=C)[C@H....
129 5ZG2 - ZK1 C14 H15 F3 N3 O6 P c1c(c(cc2c....
130 3T9U - CNI C9 H2 N4 O4 C1=C(C(=CC....
131 3T96 - IWD C7 H8 I N3 O4 C1=C(C(=O)....
132 3KFM - KAI C10 H15 N O4 CC(=C)[C@H....
133 2I3V - GLU C5 H9 N O4 C(CC(=O)O)....
134 3T9H - KAI C10 H15 N O4 CC(=C)[C@H....
135 3PMW - G69 C18 H22 F3 N3 O3 S CC(C)S(=O)....
136 3H6V - NS6 C18 H27 N3 O4 S2 CN1CCN(CC1....
137 1LBB - KAI C10 H15 N O4 CC(=C)[C@H....
138 5BUU - 4V6 C10 H13 Cl N2 O2 S C[C@@H]1N(....
139 3H03 ic50 = 135 uM UBP C10 H13 N3 O6 C1=CN(C(=O....
140 6FQK - ZK1 C14 H15 F3 N3 O6 P c1c(c(cc2c....
141 1LB9 - DNQ C8 H2 N4 O6 C1=C(C(=CC....
142 1N0T ic50 = 12.2 uM AT1 C11 H19 N2 O7 P CC(C)(C)c1....
143 5ZG0 Ki = 0.082 uM 9C3 C16 H18 N2 O3 S CC(C)Oc1cc....
144 3T9V - CNI C9 H2 N4 O4 C1=C(C(=CC....
145 1GR2 - KAI C10 H15 N O4 CC(=C)[C@H....
146 5OEW - GLU C5 H9 N O4 C(CC(=O)O)....
147 3IL1 - GLU C5 H9 N O4 C(CC(=O)O)....
148 3DP6 - GLU C5 H9 N O4 C(CC(=O)O)....
149 4O3C Ki = 2.57 mM ASP C4 H7 N O4 C([C@@H](C....
150 3RTF - CWD C7 H8 Cl N3 O4 C1=C(C(=O)....
151 6FAZ - GLU C5 H9 N O4 C(CC(=O)O)....
152 1MM6 ic50 = 20 nM QUS C5 H7 N3 O5 C([C@@H](C....
153 4F3G Ki = 3.44 uM KAI C10 H15 N O4 CC(=C)[C@H....
154 4IY5 - GLU C5 H9 N O4 C(CC(=O)O)....
155 4F39 Ki = 3.44 uM KAI C10 H15 N O4 CC(=C)[C@H....
156 5FHO - 5XN C14 H14 Cl N6 O4 c1cc(cc(c1....
157 6HCH - D45 C18 H22 N4 O4 S2 CN1CNS(=O)....
158 2P2A Ki = 0.75 uM MP9 C14 H14 N6 O4 c1ccc(cc1)....
159 3TZA ic50 = 3.4 uM TZG C12 H13 Cl N2 O6 c1c(c(cc(c....
160 5NIH Ki = 237 nM 8VE C8 H11 N3 O4 CN1[C@H]2C....
161 3O2A - O30 C22 H28 F3 N5 O2 S C1CCc2c(c(....
162 4LZ8 - 1YX C19 H27 F N4 O4 S CC(C)S(=O)....
163 1MQJ ic50 = 4.76 uM HWD C7 H9 N3 O4 C1=CN(C(=O....
164 5NG9 Ki = 403 nM 8VN C7 H8 N2 O5 C1[C@H]2[C....
165 5NS9 - GLU C5 H9 N O4 C(CC(=O)O)....
166 4F1Y Kd = 0.96 uM CNI C9 H2 N4 O4 C1=C(C(=CC....
167 5ELV Kd = 0.16 uM 5PX C10 H12 N2 O3 S c1cc2c(cc1....
168 4U1O - KAI C10 H15 N O4 CC(=C)[C@H....
169 1LBC - GLU C5 H9 N O4 C(CC(=O)O)....
170 3TDJ - GLU C5 H9 N O4 C(CC(=O)O)....
171 5FHN - 5XO C15 H16 N6 O4 Cc1cccc(c1....
70% Homology Family (252)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 221 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 2XHD - GLU C5 H9 N O4 C(CC(=O)O)....
20 3B7D - CNI C9 H2 N4 O4 C1=C(C(=CC....
21 4U1Z - KAI C10 H15 N O4 CC(=C)[C@H....
22 1WVJ Ki = 185 nM IBC C11 H14 N2 O4 C1CC=C(c2c....
23 1P1U - AMQ C7 H10 N2 O4 Cc1c(c(no1....
24 4Q30 - NWD C7 H8 N4 O6 C1=C(C(=O)....
25 4U23 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
26 6Q60 - HJH C6 H10 N4 O3 Cn1nc(c(n1....
27 1MQG ic50 = 0.52 uM IWD C7 H8 I N3 O4 C1=C(C(=O)....
28 3BBR - BHY C20 H28 N2 O4 S2 C[C@@H](CN....
29 3LSF - PZI C6 H10 N2 O2 C1CC(=O)N(....
30 3PMX - 808 C18 H20 F3 N O3 S CC(C)S(=O)....
31 2ANJ - KAI C10 H15 N O4 CC(=C)[C@H....
32 2XX8 - 1NE C17 H18 F3 N3 O CN(C)C(=O)....
33 1P1Q Kd = 12.8 uM AMQ C7 H10 N2 O4 Cc1c(c(no1....
34 2AL5 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
35 5YBG ic50 = 0.03 uM 8SO C21 H30 N2 O4 S2 C[C@@H](CN....
36 1M5E ic50 = 20.1 nM AM1 C8 H10 N2 O5 Cc1c(c(no1....
37 3BKI ic50 = 7.6 uM FQX C8 H4 N4 O4 c1c2c(cc3c....
38 2AIX - U1K C10 H16 N2 O3 S CC(C)(C)c1....
39 3B6W - GLU C5 H9 N O4 C(CC(=O)O)....
40 2I3W - GLU C5 H9 N O4 C(CC(=O)O)....
41 3O6H - O25 C18 H22 F3 N5 O2 S CCNCc1cn(n....
42 6HCC - GLU C5 H9 N O4 C(CC(=O)O)....
43 3KGC - ZK1 C14 H15 F3 N3 O6 P c1c(c(cc2c....
44 3BFU Ki = 531 nM R2P C5 H7 N3 O3 S C(c1c(nsn1....
45 3UA8 ic50 = 14 nM 08W C15 H13 F3 N6 O5 S CNC(=O)c1c....
46 4LZ7 - GLU C5 H9 N O4 C(CC(=O)O)....
47 1FTL ic50 = 998 nM DNQ C8 H2 N4 O6 C1=C(C(=CC....
48 3B6Q - GLU C5 H9 N O4 C(CC(=O)O)....
49 3RN8 - RN8 C22 H16 N2 O4 S2 CCc1c(c(c(....
50 1P1W - AMQ C7 H10 N2 O4 Cc1c(c(no1....
51 1MQI ic50 = 23.53 nM FWD C7 H8 F N3 O4 C1=C(C(=O)....
52 3O29 - O29 C23 H30 F3 N5 O2 S CN(C)CCNC(....
53 1FTJ ic50 = 821 nM GLU C5 H9 N O4 C(CC(=O)O)....
54 3PD9 Ki = 494 nM HA5 C7 H8 N2 O4 C1c2c(onc2....
55 1M5B ic50 = 9.7 nM BN1 C8 H10 N6 O4 Cn1nc(nn1)....
56 6HCA - FXW C22 H26 N4 O4 S2 c1cc2c(cc1....
57 3EN3 - KAI C10 H15 N O4 CC(=C)[C@H....
58 1SYH Ki = 393 nM CPW C10 H13 N3 O4 C1CC2=C(C1....
59 4X48 - XPF C18 H20 N2 O4 S2 CC(C)S(=O)....
60 3H6W - NS7 C19 H29 N3 O4 S2 Cc1cc2c(cc....
61 1MY4 - IWD C7 H8 I N3 O4 C1=C(C(=O)....
62 4IGT Ki = 40.8 uM 3ZA C9 H16 N2 O6 CN(C(=O)CC....
63 3M3L - P99 C16 H16 F2 N2 O4 S2 c1ccc(cc1)....
64 6GL4 - GLU C5 H9 N O4 C(CC(=O)O)....
65 5CBR Kd = 1.8 uM 4ZK C14 H12 Cl2 N2 O3 c1c(cc(c(c....
66 4GXS - 0YS C18 H21 Cl2 N3 O9 c1c(cc(c(c....
67 4U21 - FWF C24 H36 N2 O4 S2 C[C@@H](CN....
68 4YMA - 4E5 C12 H13 N O5 c1c(cc(cc1....
69 1FW0 - KAI C10 H15 N O4 CC(=C)[C@H....
70 1LB8 - AMQ C7 H10 N2 O4 Cc1c(c(no1....
71 3FAS Ki = 171 nM GLU C5 H9 N O4 C(CC(=O)O)....
72 4U22 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
73 6FQJ - ZK1 C14 H15 F3 N3 O6 P c1c(c(cc2c....
74 4ISU Ki = 0.21 mM IKM C12 H14 N2 O6 C1C=C[C@H]....
75 1MXU ic50 = 4 uM BWD C7 H8 Br N3 O4 C1=C(C(=O)....
76 4U4X Kd = 9.8 uM 3C2 C8 H11 N3 O2 S CCN1CNS(=O....
77 1MM7 ic50 = 20 nM QUS C5 H7 N3 O5 C([C@@H](C....
78 2XX9 - 1NF C19 H19 F4 N3 O c1cc(c(cc1....
79 3M3K - GLU C5 H9 N O4 C(CC(=O)O)....
80 2XXH - 1NG C20 H22 F3 N3 O c1cc(ccc1C....
81 5ZG3 Ki = 0.061 uM 9C6 C19 H16 N2 O3 S c1ccc(cc1)....
82 5FHM - 5XP C15 H17 N7 O4 c1cc(cc(c1....
83 4N07 Kd = 0.35 uM 2J9 C10 H11 F N2 O2 S c1cc2c(cc1....
84 3IJO - GLU C5 H9 N O4 C(CC(=O)O)....
85 3RNN - RNN C16 H28 N2 O4 S2 CC(C)S(=O)....
86 2AL4 - QUS C5 H7 N3 O5 C([C@@H](C....
87 4LZ5 - GLU C5 H9 N O4 C(CC(=O)O)....
88 4U4S Kd = 1200 uM 3C1 C8 H11 N3 O2 S CCN1CNS(=O....
89 4G8M Kd = 12.8 nM G8M C7 H11 N O4 C1C[C@@H](....
90 3H6T - CYZ C14 H16 Cl N3 O4 S2 c1c2c(cc(c....
91 3O6G - O27 C23 H28 F3 N5 O2 S C1CCc2c(c(....
92 1NNP - CE2 C10 H15 N2 O4 CC(C)(C)c1....
93 5YBF Kd = 543 nM 8SR C16 H17 F3 N4 O2 S Cc1cc(nn1C....
94 1P1N Kd = 0.16 uM KAI C10 H15 N O4 CC(=C)[C@H....
95 1M5D ic50 = 9.2 uM BRH C6 H7 Br N2 O4 C(c1c(c(no....
96 5ZG1 Ki = 0.019 uM 9C0 C17 H20 N2 O2 S CC(C)(C)c1....
97 3IK6 - GLU C5 H9 N O4 C(CC(=O)O)....
98 2XXI - JAC C18 H18 F3 N3 O2 c1cc(ccc1C....
99 4O3A Ki = 2.57 mM ASP C4 H7 N O4 C([C@@H](C....
100 3B6T - QUS C5 H7 N3 O5 C([C@@H](C....
101 6GIV - GLU C5 H9 N O4 C(CC(=O)O)....
102 4FAT - GLU C5 H9 N O4 C(CC(=O)O)....
103 3H6U - NS3 C18 H28 N4 O4 S2 Cc1cc2c(cc....
104 1NNK ic50 = 3.5 uM CE2 C10 H15 N2 O4 CC(C)(C)c1....
105 3FAT Ki = 22.8 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
106 3T9X - GLU C5 H9 N O4 C(CC(=O)O)....
107 1MY2 - AMQ C7 H10 N2 O4 Cc1c(c(no1....
108 3ILT - TRU C8 H8 Cl3 N3 O4 S2 c1c2c(cc(c....
109 3O6I - O26 C20 H29 N5 O2 S CC(C)(C)c1....
110 3DLN - GLU C5 H9 N O4 C(CC(=O)O)....
111 3RTW - NWD C7 H8 N4 O6 C1=C(C(=O)....
112 1MQD ic50 = 0.17 uM SHI C6 H8 N2 O4 c1c(c(no1)....
113 3T93 - GLU C5 H9 N O4 C(CC(=O)O)....
114 6Q54 - HJ8 C7 H12 N4 O3 CCn1c(c(nn....
115 6HCB - D45 C18 H22 N4 O4 S2 CN1CNS(=O)....
116 4F29 Ki = 0.168 uM QUS C5 H7 N3 O5 C([C@@H](C....
117 1MS7 ic50 = 0.17 uM SHI C6 H8 N2 O4 c1c(c(no1)....
118 3R7X ic50 = 0.082 uM QSN C12 H10 N6 O6 S CS(=O)(=O)....
119 3BFT Ki = 323 nM S2P C5 H7 N3 O3 S C(c1c(nsn1....
120 6FQH - E2Q C12 H8 N4 O6 S c1cc2c(c(c....
121 5JEI - FWD C7 H8 F N3 O4 C1=C(C(=O)....
122 3O28 - O28 C19 H21 F3 N4 O2 S C1CCc2c(c(....
123 4IY6 - MQS C15 H17 N3 O C[C@H]1CCC....
124 3LSL - PZI C6 H10 N2 O2 C1CC(=O)N(....
125 2XX7 - 1ND C19 H20 F3 N3 O c1cc(ccc1C....
126 1FTM Kd = 24.8 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
127 2GFE - GLU C5 H9 N O4 C(CC(=O)O)....
128 4F31 Ki = 2.08 uM KAI C10 H15 N O4 CC(=C)[C@H....
129 5ZG2 - ZK1 C14 H15 F3 N3 O6 P c1c(c(cc2c....
130 3T9U - CNI C9 H2 N4 O4 C1=C(C(=CC....
131 3T96 - IWD C7 H8 I N3 O4 C1=C(C(=O)....
132 3KFM - KAI C10 H15 N O4 CC(=C)[C@H....
133 2I3V - GLU C5 H9 N O4 C(CC(=O)O)....
134 3T9H - KAI C10 H15 N O4 CC(=C)[C@H....
135 3PMW - G69 C18 H22 F3 N3 O3 S CC(C)S(=O)....
136 3H6V - NS6 C18 H27 N3 O4 S2 CN1CCN(CC1....
137 1LBB - KAI C10 H15 N O4 CC(=C)[C@H....
138 5BUU - 4V6 C10 H13 Cl N2 O2 S C[C@@H]1N(....
139 3H03 ic50 = 135 uM UBP C10 H13 N3 O6 C1=CN(C(=O....
140 6FQK - ZK1 C14 H15 F3 N3 O6 P c1c(c(cc2c....
141 1LB9 - DNQ C8 H2 N4 O6 C1=C(C(=CC....
142 1N0T ic50 = 12.2 uM AT1 C11 H19 N2 O7 P CC(C)(C)c1....
143 5ZG0 Ki = 0.082 uM 9C3 C16 H18 N2 O3 S CC(C)Oc1cc....
144 3T9V - CNI C9 H2 N4 O4 C1=C(C(=CC....
145 1GR2 - KAI C10 H15 N O4 CC(=C)[C@H....
146 5OEW - GLU C5 H9 N O4 C(CC(=O)O)....
147 3IL1 - GLU C5 H9 N O4 C(CC(=O)O)....
148 3DP6 - GLU C5 H9 N O4 C(CC(=O)O)....
149 4O3C Ki = 2.57 mM ASP C4 H7 N O4 C([C@@H](C....
150 3RTF - CWD C7 H8 Cl N3 O4 C1=C(C(=O)....
151 6FAZ - GLU C5 H9 N O4 C(CC(=O)O)....
152 1MM6 ic50 = 20 nM QUS C5 H7 N3 O5 C([C@@H](C....
153 4F3G Ki = 3.44 uM KAI C10 H15 N O4 CC(=C)[C@H....
154 4IY5 - GLU C5 H9 N O4 C(CC(=O)O)....
155 4F39 Ki = 3.44 uM KAI C10 H15 N O4 CC(=C)[C@H....
156 5FHO - 5XN C14 H14 Cl N6 O4 c1cc(cc(c1....
157 6HCH - D45 C18 H22 N4 O4 S2 CN1CNS(=O)....
158 2P2A Ki = 0.75 uM MP9 C14 H14 N6 O4 c1ccc(cc1)....
159 3TZA ic50 = 3.4 uM TZG C12 H13 Cl N2 O6 c1c(c(cc(c....
160 5NIH Ki = 237 nM 8VE C8 H11 N3 O4 CN1[C@H]2C....
161 3O2A - O30 C22 H28 F3 N5 O2 S C1CCc2c(c(....
162 4LZ8 - 1YX C19 H27 F N4 O4 S CC(C)S(=O)....
163 1MQJ ic50 = 4.76 uM HWD C7 H9 N3 O4 C1=CN(C(=O....
164 5NG9 Ki = 403 nM 8VN C7 H8 N2 O5 C1[C@H]2[C....
165 5NS9 - GLU C5 H9 N O4 C(CC(=O)O)....
166 4F1Y Kd = 0.96 uM CNI C9 H2 N4 O4 C1=C(C(=CC....
167 5ELV Kd = 0.16 uM 5PX C10 H12 N2 O3 S c1cc2c(cc1....
168 4U1O - KAI C10 H15 N O4 CC(=C)[C@H....
169 1LBC - GLU C5 H9 N O4 C(CC(=O)O)....
170 3TDJ - GLU C5 H9 N O4 C(CC(=O)O)....
171 5FHN - 5XO C15 H16 N6 O4 Cc1cccc(c1....
172 4QF9 Ki = 16.1 uM 35K C12 H13 N3 O4 c1cc2c(cc1....
173 1TXF Ki = 57.2 nM GLU C5 H9 N O4 C(CC(=O)O)....
174 3GBB Ki = 126 nM MS8 C11 H17 N O6 C1C[C@@H]2....
175 5MFQ - 2J9 C10 H11 F N2 O2 S c1cc2c(cc1....
176 3FVN Ki = 169 nM 9DX C11 H17 N O7 C1CO[C@@H]....
177 1YCJ - GLU C5 H9 N O4 C(CC(=O)O)....
178 3C35 - KAI C10 H15 N O4 CC(=C)[C@H....
179 5MFW - KAI C10 H15 N O4 CC(=C)[C@H....
180 3C31 - KAI C10 H15 N O4 CC(=C)[C@H....
181 3FV1 Ki = 0.5 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
182 3C34 - KAI C10 H15 N O4 CC(=C)[C@H....
183 2F36 - GLU C5 H9 N O4 C(CC(=O)O)....
184 3GBA Ki = 0.848 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
185 6SBT Ki = 43 nM L5H C19 H12 F3 N5 O3 c1ccc(cc1)....
186 3FV2 Ki = 7.7 nM NDZ C11 H17 N O8 C1[C@@H]2[....
187 2QS4 Kd = 38 nM LY5 C16 H24 F2 N2 O4 C1C[C@H]2C....
188 2QS3 Kd = 1.4 nM UBE C20 H19 N3 O6 S CC1=CN(C(=....
189 2OJT - UBA C14 H15 N3 O6 S CC1=CN(C(=....
190 3C33 - KAI C10 H15 N O4 CC(=C)[C@H....
191 2WKY Ki = 2.57 nM IBC C11 H14 N2 O4 C1CC=C(c2c....
192 2PBW Ki = 5.56 nM DOQ C15 H21 N O6 C[C@H](C=C....
193 4YMB Ki = 0.62 uM 4E7 C15 H19 N O4 CCC[C@@H]1....
194 6FZ4 Ki = 1.12 uM EC8 C16 H9 F4 N3 O4 c1ccc(c(c1....
195 3FVG Ki = 128 nM MS8 C11 H17 N O6 C1C[C@@H]2....
196 3C36 - KAI C10 H15 N O4 CC(=C)[C@H....
197 2F34 Kd = 0.13 uM UBA C14 H15 N3 O6 S CC1=CN(C(=....
198 3C32 - KAI C10 H15 N O4 CC(=C)[C@H....
199 2QS2 Kd = 186 nM UBF C13 H12 Br N3 O6 S c1csc(c1CN....
200 4DLD Ki = 1.5 uM TZG C12 H13 Cl N2 O6 c1c(c(cc(c....
201 3FVK Ki = 1.5 nM 8DX C11 H17 N O7 C1[C@@H](C....
202 2ZNU Ki = 7.7 nM NDZ C11 H17 N O8 C1[C@@H]2[....
203 3S2V Ki = 157 nM 3HU C15 H13 N3 O6 S2 c1csc(c1CN....
204 2QS1 Kd = 33 nM UB1 C14 H13 Br2 N3 O6 S CC1=CN(C(=....
205 4E0X - KAI C10 H15 N O4 CC(=C)[C@H....
206 5MFV - KAI C10 H15 N O4 CC(=C)[C@H....
207 2ZNT Ki = 0.5 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
208 2F35 Kd = 3.94 uM UBC C15 H15 N3 O6 c1ccc(c(c1....
209 5NEB Ki = 85 nM 8VE C8 H11 N3 O4 CN1[C@H]2C....
210 1VSO Ki = 18980 nM AT1 C11 H19 N2 O7 P CC(C)(C)c1....
211 6JMV - SYM C6 H10 N O4 C[C@H](C[C....
212 4MH5 Ki = 7.43 uM GGL C5 H9 N O4 C(CC(=O)O)....
213 3U92 - KAI C10 H15 N O4 CC(=C)[C@H....
214 4E0W - KAI C10 H15 N O4 CC(=C)[C@H....
215 5O4F Ki = 22 nM 8VE C8 H11 N3 O4 CN1[C@H]2C....
216 4NWC Ki = 1.74 uM 2QE C9 H15 N O6 COC(=O)CC[....
217 4G8N Kd = 63 nM G8M C7 H11 N O4 C1C[C@@H](....
218 6F28 Ki = 2.15 uM CG8 C10 H14 N4 O4 CN1CC2=C(C....
219 5EHM - OEM C5 H9 N O4 CN[C@H](CC....
220 5EHS - 2JJ C5 H12 N O5 P C(C[C@H](C....
221 5DTB - GLU C5 H9 N O4 C(CC(=O)O)....
222 4F2O Ki = 0.042 uM QUS C5 H7 N3 O5 C([C@@H](C....
223 3DP4 Kd = 43 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
224 4F22 Ki = 30.26 uM KAI C10 H15 N O4 CC(=C)[C@H....
225 4F3B Ki = 1.271 uM GLU C5 H9 N O4 C(CC(=O)O)....
226 4F2Q Ki = 0.042 uM QUS C5 H7 N3 O5 C([C@@H](C....
227 3RT8 - CWD C7 H8 Cl N3 O4 C1=C(C(=O)....
228 3M3F - P99 C16 H16 F2 N2 O4 S2 c1ccc(cc1)....
229 3LSX - PZI C6 H10 N2 O2 C1CC(=O)N(....
230 3LSW - GLU C5 H9 N O4 C(CC(=O)O)....
231 4H8I - 11W C20 H21 N3 O4 c1ccc(cc1)....
232 4BDQ - CYS C3 H7 N O2 S C([C@@H](C....
233 2XXW - GLU C5 H9 N O4 C(CC(=O)O)....
234 1SD3 - SYM C6 H10 N O4 C[C@H](C[C....
235 2XXX - GLU C5 H9 N O4 C(CC(=O)O)....
236 2XXR - GLU C5 H9 N O4 C(CC(=O)O)....
237 3QXM Ki = 33 nM NDZ C11 H17 N O8 C1[C@@H]2[....
238 1S9T Ki = 253 nM QUS C5 H7 N3 O5 C([C@@H](C....
239 4BDR - KAI C10 H15 N O4 CC(=C)[C@H....
240 2XXT - KAI C10 H15 N O4 CC(=C)[C@H....
241 5CMM - SYM C6 H10 N O4 C[C@H](C[C....
242 2XXU - GLU C5 H9 N O4 C(CC(=O)O)....
243 4BDN - GLU C5 H9 N O4 C(CC(=O)O)....
244 1S50 Ki = 1.4 uM GLU C5 H9 N O4 C(CC(=O)O)....
245 2XXV - KAI C10 H15 N O4 CC(=C)[C@H....
246 5CMK ic50 = 30 nM LY5 C16 H24 F2 N2 O4 C1C[C@H]2C....
247 4BDL - GLU C5 H9 N O4 C(CC(=O)O)....
248 1S7Y Ki = 1.4 uM GLU C5 H9 N O4 C(CC(=O)O)....
249 1TT1 Ki = 64.6 nM KAI C10 H15 N O4 CC(=C)[C@H....
250 5IKB Kd = 1.9 nM KAI C10 H15 N O4 CC(=C)[C@H....
251 5DT6 - GLU C5 H9 N O4 C(CC(=O)O)....
252 5ICT - GLU C5 H9 N O4 C(CC(=O)O)....
50% Homology Family (259)
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 2XHD - GLU C5 H9 N O4 C(CC(=O)O)....
20 3B7D - CNI C9 H2 N4 O4 C1=C(C(=CC....
21 4U1Z - KAI C10 H15 N O4 CC(=C)[C@H....
22 1WVJ Ki = 185 nM IBC C11 H14 N2 O4 C1CC=C(c2c....
23 1P1U - AMQ C7 H10 N2 O4 Cc1c(c(no1....
24 4Q30 - NWD C7 H8 N4 O6 C1=C(C(=O)....
25 4U23 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
26 6Q60 - HJH C6 H10 N4 O3 Cn1nc(c(n1....
27 1MQG ic50 = 0.52 uM IWD C7 H8 I N3 O4 C1=C(C(=O)....
28 3BBR - BHY C20 H28 N2 O4 S2 C[C@@H](CN....
29 3LSF - PZI C6 H10 N2 O2 C1CC(=O)N(....
30 3PMX - 808 C18 H20 F3 N O3 S CC(C)S(=O)....
31 2ANJ - KAI C10 H15 N O4 CC(=C)[C@H....
32 2XX8 - 1NE C17 H18 F3 N3 O CN(C)C(=O)....
33 1P1Q Kd = 12.8 uM AMQ C7 H10 N2 O4 Cc1c(c(no1....
34 2AL5 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
35 5YBG ic50 = 0.03 uM 8SO C21 H30 N2 O4 S2 C[C@@H](CN....
36 1M5E ic50 = 20.1 nM AM1 C8 H10 N2 O5 Cc1c(c(no1....
37 3BKI ic50 = 7.6 uM FQX C8 H4 N4 O4 c1c2c(cc3c....
38 2AIX - U1K C10 H16 N2 O3 S CC(C)(C)c1....
39 3B6W - GLU C5 H9 N O4 C(CC(=O)O)....
40 2I3W - GLU C5 H9 N O4 C(CC(=O)O)....
41 3O6H - O25 C18 H22 F3 N5 O2 S CCNCc1cn(n....
42 6HCC - GLU C5 H9 N O4 C(CC(=O)O)....
43 3KGC - ZK1 C14 H15 F3 N3 O6 P c1c(c(cc2c....
44 3BFU Ki = 531 nM R2P C5 H7 N3 O3 S C(c1c(nsn1....
45 3UA8 ic50 = 14 nM 08W C15 H13 F3 N6 O5 S CNC(=O)c1c....
46 4LZ7 - GLU C5 H9 N O4 C(CC(=O)O)....
47 1FTL ic50 = 998 nM DNQ C8 H2 N4 O6 C1=C(C(=CC....
48 3B6Q - GLU C5 H9 N O4 C(CC(=O)O)....
49 3RN8 - RN8 C22 H16 N2 O4 S2 CCc1c(c(c(....
50 1P1W - AMQ C7 H10 N2 O4 Cc1c(c(no1....
51 1MQI ic50 = 23.53 nM FWD C7 H8 F N3 O4 C1=C(C(=O)....
52 3O29 - O29 C23 H30 F3 N5 O2 S CN(C)CCNC(....
53 1FTJ ic50 = 821 nM GLU C5 H9 N O4 C(CC(=O)O)....
54 3PD9 Ki = 494 nM HA5 C7 H8 N2 O4 C1c2c(onc2....
55 1M5B ic50 = 9.7 nM BN1 C8 H10 N6 O4 Cn1nc(nn1)....
56 6HCA - FXW C22 H26 N4 O4 S2 c1cc2c(cc1....
57 3EN3 - KAI C10 H15 N O4 CC(=C)[C@H....
58 1SYH Ki = 393 nM CPW C10 H13 N3 O4 C1CC2=C(C1....
59 4X48 - XPF C18 H20 N2 O4 S2 CC(C)S(=O)....
60 3H6W - NS7 C19 H29 N3 O4 S2 Cc1cc2c(cc....
61 1MY4 - IWD C7 H8 I N3 O4 C1=C(C(=O)....
62 4IGT Ki = 40.8 uM 3ZA C9 H16 N2 O6 CN(C(=O)CC....
63 3M3L - P99 C16 H16 F2 N2 O4 S2 c1ccc(cc1)....
64 6GL4 - GLU C5 H9 N O4 C(CC(=O)O)....
65 5CBR Kd = 1.8 uM 4ZK C14 H12 Cl2 N2 O3 c1c(cc(c(c....
66 4GXS - 0YS C18 H21 Cl2 N3 O9 c1c(cc(c(c....
67 4U21 - FWF C24 H36 N2 O4 S2 C[C@@H](CN....
68 4YMA - 4E5 C12 H13 N O5 c1c(cc(cc1....
69 1FW0 - KAI C10 H15 N O4 CC(=C)[C@H....
70 1LB8 - AMQ C7 H10 N2 O4 Cc1c(c(no1....
71 3FAS Ki = 171 nM GLU C5 H9 N O4 C(CC(=O)O)....
72 4U22 - FWD C7 H8 F N3 O4 C1=C(C(=O)....
73 6FQJ - ZK1 C14 H15 F3 N3 O6 P c1c(c(cc2c....
74 4ISU Ki = 0.21 mM IKM C12 H14 N2 O6 C1C=C[C@H]....
75 1MXU ic50 = 4 uM BWD C7 H8 Br N3 O4 C1=C(C(=O)....
76 4U4X Kd = 9.8 uM 3C2 C8 H11 N3 O2 S CCN1CNS(=O....
77 1MM7 ic50 = 20 nM QUS C5 H7 N3 O5 C([C@@H](C....
78 2XX9 - 1NF C19 H19 F4 N3 O c1cc(c(cc1....
79 3M3K - GLU C5 H9 N O4 C(CC(=O)O)....
80 2XXH - 1NG C20 H22 F3 N3 O c1cc(ccc1C....
81 5ZG3 Ki = 0.061 uM 9C6 C19 H16 N2 O3 S c1ccc(cc1)....
82 5FHM - 5XP C15 H17 N7 O4 c1cc(cc(c1....
83 4N07 Kd = 0.35 uM 2J9 C10 H11 F N2 O2 S c1cc2c(cc1....
84 3IJO - GLU C5 H9 N O4 C(CC(=O)O)....
85 3RNN - RNN C16 H28 N2 O4 S2 CC(C)S(=O)....
86 2AL4 - QUS C5 H7 N3 O5 C([C@@H](C....
87 4LZ5 - GLU C5 H9 N O4 C(CC(=O)O)....
88 4U4S Kd = 1200 uM 3C1 C8 H11 N3 O2 S CCN1CNS(=O....
89 4G8M Kd = 12.8 nM G8M C7 H11 N O4 C1C[C@@H](....
90 3H6T - CYZ C14 H16 Cl N3 O4 S2 c1c2c(cc(c....
91 3O6G - O27 C23 H28 F3 N5 O2 S C1CCc2c(c(....
92 1NNP - CE2 C10 H15 N2 O4 CC(C)(C)c1....
93 5YBF Kd = 543 nM 8SR C16 H17 F3 N4 O2 S Cc1cc(nn1C....
94 1P1N Kd = 0.16 uM KAI C10 H15 N O4 CC(=C)[C@H....
95 1M5D ic50 = 9.2 uM BRH C6 H7 Br N2 O4 C(c1c(c(no....
96 5ZG1 Ki = 0.019 uM 9C0 C17 H20 N2 O2 S CC(C)(C)c1....
97 3IK6 - GLU C5 H9 N O4 C(CC(=O)O)....
98 2XXI - JAC C18 H18 F3 N3 O2 c1cc(ccc1C....
99 4O3A Ki = 2.57 mM ASP C4 H7 N O4 C([C@@H](C....
100 3B6T - QUS C5 H7 N3 O5 C([C@@H](C....
101 6GIV - GLU C5 H9 N O4 C(CC(=O)O)....
102 4FAT - GLU C5 H9 N O4 C(CC(=O)O)....
103 3H6U - NS3 C18 H28 N4 O4 S2 Cc1cc2c(cc....
104 1NNK ic50 = 3.5 uM CE2 C10 H15 N2 O4 CC(C)(C)c1....
105 3FAT Ki = 22.8 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
106 3T9X - GLU C5 H9 N O4 C(CC(=O)O)....
107 1MY2 - AMQ C7 H10 N2 O4 Cc1c(c(no1....
108 3ILT - TRU C8 H8 Cl3 N3 O4 S2 c1c2c(cc(c....
109 3O6I - O26 C20 H29 N5 O2 S CC(C)(C)c1....
110 3DLN - GLU C5 H9 N O4 C(CC(=O)O)....
111 3RTW - NWD C7 H8 N4 O6 C1=C(C(=O)....
112 1MQD ic50 = 0.17 uM SHI C6 H8 N2 O4 c1c(c(no1)....
113 3T93 - GLU C5 H9 N O4 C(CC(=O)O)....
114 6Q54 - HJ8 C7 H12 N4 O3 CCn1c(c(nn....
115 6HCB - D45 C18 H22 N4 O4 S2 CN1CNS(=O)....
116 4F29 Ki = 0.168 uM QUS C5 H7 N3 O5 C([C@@H](C....
117 1MS7 ic50 = 0.17 uM SHI C6 H8 N2 O4 c1c(c(no1)....
118 3R7X ic50 = 0.082 uM QSN C12 H10 N6 O6 S CS(=O)(=O)....
119 3BFT Ki = 323 nM S2P C5 H7 N3 O3 S C(c1c(nsn1....
120 6FQH - E2Q C12 H8 N4 O6 S c1cc2c(c(c....
121 5JEI - FWD C7 H8 F N3 O4 C1=C(C(=O)....
122 3O28 - O28 C19 H21 F3 N4 O2 S C1CCc2c(c(....
123 4IY6 - MQS C15 H17 N3 O C[C@H]1CCC....
124 3LSL - PZI C6 H10 N2 O2 C1CC(=O)N(....
125 2XX7 - 1ND C19 H20 F3 N3 O c1cc(ccc1C....
126 1FTM Kd = 24.8 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
127 2GFE - GLU C5 H9 N O4 C(CC(=O)O)....
128 4F31 Ki = 2.08 uM KAI C10 H15 N O4 CC(=C)[C@H....
129 5ZG2 - ZK1 C14 H15 F3 N3 O6 P c1c(c(cc2c....
130 3T9U - CNI C9 H2 N4 O4 C1=C(C(=CC....
131 3T96 - IWD C7 H8 I N3 O4 C1=C(C(=O)....
132 3KFM - KAI C10 H15 N O4 CC(=C)[C@H....
133 2I3V - GLU C5 H9 N O4 C(CC(=O)O)....
134 3T9H - KAI C10 H15 N O4 CC(=C)[C@H....
135 3PMW - G69 C18 H22 F3 N3 O3 S CC(C)S(=O)....
136 3H6V - NS6 C18 H27 N3 O4 S2 CN1CCN(CC1....
137 1LBB - KAI C10 H15 N O4 CC(=C)[C@H....
138 5BUU - 4V6 C10 H13 Cl N2 O2 S C[C@@H]1N(....
139 3H03 ic50 = 135 uM UBP C10 H13 N3 O6 C1=CN(C(=O....
140 6FQK - ZK1 C14 H15 F3 N3 O6 P c1c(c(cc2c....
141 1LB9 - DNQ C8 H2 N4 O6 C1=C(C(=CC....
142 1N0T ic50 = 12.2 uM AT1 C11 H19 N2 O7 P CC(C)(C)c1....
143 5ZG0 Ki = 0.082 uM 9C3 C16 H18 N2 O3 S CC(C)Oc1cc....
144 3T9V - CNI C9 H2 N4 O4 C1=C(C(=CC....
145 1GR2 - KAI C10 H15 N O4 CC(=C)[C@H....
146 5OEW - GLU C5 H9 N O4 C(CC(=O)O)....
147 3IL1 - GLU C5 H9 N O4 C(CC(=O)O)....
148 3DP6 - GLU C5 H9 N O4 C(CC(=O)O)....
149 4O3C Ki = 2.57 mM ASP C4 H7 N O4 C([C@@H](C....
150 3RTF - CWD C7 H8 Cl N3 O4 C1=C(C(=O)....
151 6FAZ - GLU C5 H9 N O4 C(CC(=O)O)....
152 1MM6 ic50 = 20 nM QUS C5 H7 N3 O5 C([C@@H](C....
153 4F3G Ki = 3.44 uM KAI C10 H15 N O4 CC(=C)[C@H....
154 4IY5 - GLU C5 H9 N O4 C(CC(=O)O)....
155 4F39 Ki = 3.44 uM KAI C10 H15 N O4 CC(=C)[C@H....
156 5FHO - 5XN C14 H14 Cl N6 O4 c1cc(cc(c1....
157 6HCH - D45 C18 H22 N4 O4 S2 CN1CNS(=O)....
158 2P2A Ki = 0.75 uM MP9 C14 H14 N6 O4 c1ccc(cc1)....
159 3TZA ic50 = 3.4 uM TZG C12 H13 Cl N2 O6 c1c(c(cc(c....
160 5NIH Ki = 237 nM 8VE C8 H11 N3 O4 CN1[C@H]2C....
161 3O2A - O30 C22 H28 F3 N5 O2 S C1CCc2c(c(....
162 4LZ8 - 1YX C19 H27 F N4 O4 S CC(C)S(=O)....
163 1MQJ ic50 = 4.76 uM HWD C7 H9 N3 O4 C1=CN(C(=O....
164 5NG9 Ki = 403 nM 8VN C7 H8 N2 O5 C1[C@H]2[C....
165 5NS9 - GLU C5 H9 N O4 C(CC(=O)O)....
166 4F1Y Kd = 0.96 uM CNI C9 H2 N4 O4 C1=C(C(=CC....
167 5ELV Kd = 0.16 uM 5PX C10 H12 N2 O3 S c1cc2c(cc1....
168 4U1O - KAI C10 H15 N O4 CC(=C)[C@H....
169 1LBC - GLU C5 H9 N O4 C(CC(=O)O)....
170 3TDJ - GLU C5 H9 N O4 C(CC(=O)O)....
171 5FHN - 5XO C15 H16 N6 O4 Cc1cccc(c1....
172 4QF9 Ki = 16.1 uM 35K C12 H13 N3 O4 c1cc2c(cc1....
173 1TXF Ki = 57.2 nM GLU C5 H9 N O4 C(CC(=O)O)....
174 3GBB Ki = 126 nM MS8 C11 H17 N O6 C1C[C@@H]2....
175 5MFQ - 2J9 C10 H11 F N2 O2 S c1cc2c(cc1....
176 3FVN Ki = 169 nM 9DX C11 H17 N O7 C1CO[C@@H]....
177 1YCJ - GLU C5 H9 N O4 C(CC(=O)O)....
178 3C35 - KAI C10 H15 N O4 CC(=C)[C@H....
179 5MFW - KAI C10 H15 N O4 CC(=C)[C@H....
180 3C31 - KAI C10 H15 N O4 CC(=C)[C@H....
181 3FV1 Ki = 0.5 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
182 3C34 - KAI C10 H15 N O4 CC(=C)[C@H....
183 2F36 - GLU C5 H9 N O4 C(CC(=O)O)....
184 3GBA Ki = 0.848 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
185 6SBT Ki = 43 nM L5H C19 H12 F3 N5 O3 c1ccc(cc1)....
186 3FV2 Ki = 7.7 nM NDZ C11 H17 N O8 C1[C@@H]2[....
187 2QS4 Kd = 38 nM LY5 C16 H24 F2 N2 O4 C1C[C@H]2C....
188 2QS3 Kd = 1.4 nM UBE C20 H19 N3 O6 S CC1=CN(C(=....
189 2OJT - UBA C14 H15 N3 O6 S CC1=CN(C(=....
190 3C33 - KAI C10 H15 N O4 CC(=C)[C@H....
191 2WKY Ki = 2.57 nM IBC C11 H14 N2 O4 C1CC=C(c2c....
192 2PBW Ki = 5.56 nM DOQ C15 H21 N O6 C[C@H](C=C....
193 4YMB Ki = 0.62 uM 4E7 C15 H19 N O4 CCC[C@@H]1....
194 6FZ4 Ki = 1.12 uM EC8 C16 H9 F4 N3 O4 c1ccc(c(c1....
195 3FVG Ki = 128 nM MS8 C11 H17 N O6 C1C[C@@H]2....
196 3C36 - KAI C10 H15 N O4 CC(=C)[C@H....
197 2F34 Kd = 0.13 uM UBA C14 H15 N3 O6 S CC1=CN(C(=....
198 3C32 - KAI C10 H15 N O4 CC(=C)[C@H....
199 2QS2 Kd = 186 nM UBF C13 H12 Br N3 O6 S c1csc(c1CN....
200 4DLD Ki = 1.5 uM TZG C12 H13 Cl N2 O6 c1c(c(cc(c....
201 3FVK Ki = 1.5 nM 8DX C11 H17 N O7 C1[C@@H](C....
202 2ZNU Ki = 7.7 nM NDZ C11 H17 N O8 C1[C@@H]2[....
203 3S2V Ki = 157 nM 3HU C15 H13 N3 O6 S2 c1csc(c1CN....
204 2QS1 Kd = 33 nM UB1 C14 H13 Br2 N3 O6 S CC1=CN(C(=....
205 4E0X - KAI C10 H15 N O4 CC(=C)[C@H....
206 5MFV - KAI C10 H15 N O4 CC(=C)[C@H....
207 2ZNT Ki = 0.5 nM DYH C12 H20 N2 O7 CN[C@@H]1[....
208 2F35 Kd = 3.94 uM UBC C15 H15 N3 O6 c1ccc(c(c1....
209 5NEB Ki = 85 nM 8VE C8 H11 N3 O4 CN1[C@H]2C....
210 1VSO Ki = 18980 nM AT1 C11 H19 N2 O7 P CC(C)(C)c1....
211 5CC2 Kd = 80 uM CKA C10 H6 Cl N O3 c1cc2c(cc1....
212 2V3U Kd = 1 mM DSN C3 H7 N O3 C([C@H](C(....
213 6JMV - SYM C6 H10 N O4 C[C@H](C[C....
214 4MH5 Ki = 7.43 uM GGL C5 H9 N O4 C(CC(=O)O)....
215 3U92 - KAI C10 H15 N O4 CC(=C)[C@H....
216 4E0W - KAI C10 H15 N O4 CC(=C)[C@H....
217 5O4F Ki = 22 nM 8VE C8 H11 N3 O4 CN1[C@H]2C....
218 4NWC Ki = 1.74 uM 2QE C9 H15 N O6 COC(=O)CC[....
219 4G8N Kd = 63 nM G8M C7 H11 N O4 C1C[C@@H](....
220 6F28 Ki = 2.15 uM CG8 C10 H14 N4 O4 CN1CC2=C(C....
221 5CMB Kd = 28.3 nM GLY C2 H5 N O2 C(C(=O)O)N
222 4YKJ Ki = 37 uM ALA C3 H7 N O2 C[C@@H](C(....
223 4YKI Kd = 2.7 nM GLY C2 H5 N O2 C(C(=O)O)N
224 4YKP - GLY C2 H5 N O2 C(C(=O)O)N
225 5EHM - OEM C5 H9 N O4 CN[C@H](CC....
226 5EHS - 2JJ C5 H12 N O5 P C(C[C@H](C....
227 5DTB - GLU C5 H9 N O4 C(CC(=O)O)....
228 4F2O Ki = 0.042 uM QUS C5 H7 N3 O5 C([C@@H](C....
229 3DP4 Kd = 43 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
230 4F22 Ki = 30.26 uM KAI C10 H15 N O4 CC(=C)[C@H....
231 4F3B Ki = 1.271 uM GLU C5 H9 N O4 C(CC(=O)O)....
232 4F2Q Ki = 0.042 uM QUS C5 H7 N3 O5 C([C@@H](C....
233 3RT8 - CWD C7 H8 Cl N3 O4 C1=C(C(=O)....
234 3M3F - P99 C16 H16 F2 N2 O4 S2 c1ccc(cc1)....
235 3LSX - PZI C6 H10 N2 O2 C1CC(=O)N(....
236 3LSW - GLU C5 H9 N O4 C(CC(=O)O)....
237 4WXJ - GLU C5 H9 N O4 C(CC(=O)O)....
238 4H8I - 11W C20 H21 N3 O4 c1ccc(cc1)....
239 4BDQ - CYS C3 H7 N O2 S C([C@@H](C....
240 2XXW - GLU C5 H9 N O4 C(CC(=O)O)....
241 1SD3 - SYM C6 H10 N O4 C[C@H](C[C....
242 2XXX - GLU C5 H9 N O4 C(CC(=O)O)....
243 2XXR - GLU C5 H9 N O4 C(CC(=O)O)....
244 3QXM Ki = 33 nM NDZ C11 H17 N O8 C1[C@@H]2[....
245 1S9T Ki = 253 nM QUS C5 H7 N3 O5 C([C@@H](C....
246 4BDR - KAI C10 H15 N O4 CC(=C)[C@H....
247 2XXT - KAI C10 H15 N O4 CC(=C)[C@H....
248 5CMM - SYM C6 H10 N O4 C[C@H](C[C....
249 2XXU - GLU C5 H9 N O4 C(CC(=O)O)....
250 4BDN - GLU C5 H9 N O4 C(CC(=O)O)....
251 1S50 Ki = 1.4 uM GLU C5 H9 N O4 C(CC(=O)O)....
252 2XXV - KAI C10 H15 N O4 CC(=C)[C@H....
253 5CMK ic50 = 30 nM LY5 C16 H24 F2 N2 O4 C1C[C@H]2C....
254 4BDL - GLU C5 H9 N O4 C(CC(=O)O)....
255 1S7Y Ki = 1.4 uM GLU C5 H9 N O4 C(CC(=O)O)....
256 1TT1 Ki = 64.6 nM KAI C10 H15 N O4 CC(=C)[C@H....
257 5IKB Kd = 1.9 nM KAI C10 H15 N O4 CC(=C)[C@H....
258 5DT6 - GLU C5 H9 N O4 C(CC(=O)O)....
259 5ICT - GLU C5 H9 N O4 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLU; Similar ligands found: 54
No: Ligand ECFP6 Tc MDL keys Tc
1 DGL 1 1
2 GLU 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 UN1 0.566667 0.96
9 HCS 0.555556 0.714286
10 KSN 0.552632 0.774194
11 NPI 0.53125 0.923077
12 HGA 0.53125 0.666667
13 HSE 0.518519 0.758621
14 DAB 0.518519 0.666667
15 MEQ 0.515152 0.71875
16 3O3 0.513514 0.727273
17 NVA 0.5 0.740741
18 API 0.5 0.884615
19 ASP 0.481481 0.846154
20 DAS 0.481481 0.846154
21 TNA 0.463415 0.685714
22 SER 0.461538 0.655172
23 ABA 0.461538 0.692308
24 DBB 0.461538 0.692308
25 DSN 0.461538 0.655172
26 RGP 0.459459 0.648649
27 ORN 0.451613 0.689655
28 HOZ 0.451613 0.666667
29 AE5 0.447368 0.727273
30 DCY 0.444444 0.642857
31 CYS 0.444444 0.642857
32 C2N 0.444444 0.666667
33 NLE 0.4375 0.689655
34 2HG 0.433333 0.653846
35 S2G 0.433333 0.653846
36 26P 0.428571 0.857143
37 ASN 0.428571 0.677419
38 3GC 0.425 0.705882
39 MED 0.424242 0.625
40 MSE 0.424242 0.606061
41 DLY 0.424242 0.666667
42 MET 0.424242 0.625
43 BIX 0.418605 0.631579
44 MF3 0.416667 0.625
45 CBH 0.414634 0.774194
46 LYS 0.411765 0.645161
47 DHH 0.411765 0.851852
48 SHR 0.409091 0.774194
49 2NP 0.405405 0.71875
50 ONH 0.4 0.611111
51 5OY 0.4 0.648649
52 LEU 0.4 0.642857
53 AS2 0.4 0.84
54 2JJ 0.4 0.648649
Ligand no: 2; Ligand: 1YW; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 1YW 1 1
2 1YX 0.538462 0.693182
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1M5B; Ligand: BN1; 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: 1m5b.bio1) has 190 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1M5B; Ligand: BN1; 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: 1m5b.bio1) has 209 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1M5B; Ligand: BN1; 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: 1m5b.bio2) has 245 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1M5B; Ligand: BN1; 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: 1m5b.bio2) has 245 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1M5B; Ligand: BN1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1m5b.bio3) has 190 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1M5B; Ligand: BN1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1m5b.bio3) has 245 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1M5B; Ligand: BN1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1m5b.bio3) has 209 residues
No: Leader PDB Ligand Sequence Similarity
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