Receptor
PDB id Resolution Class Description Source Keywords
1XHY 1.85 Å NON-ENZYME: SIGNAL_HORMONE X-RAY STRUCTURE OF THE Y702F MUTANT OF THE GLUR2 LIGAND-BIND (S1S2J) IN COMPLEX WITH KAINATE AT 1.85 A RESOLUTION RATTUS NORVEGICUS IONOTROPIC GLUTAMATE RECEPTOR GLUR2 MUTANT LIGAND-BINDING KAINATE COMPLEX MEMBRANE PROTEIN
Ref.: TYR702 IS AN IMPORTANT DETERMINANT OF AGONIST BINDI DOMAIN CLOSURE OF THE LIGAND-BINDING CORE OF GLUR2. MOL.PHARMACOL. V. 67 703 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KAI A:1001;
Valid;
none;
Ki = 624 nM
213.23 C10 H15 N O4 CC(=C...
SO4 A:2001;
A:2002;
A:2003;
A:2004;
A:2005;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
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 (176)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 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....
70% Homology Family (257)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 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 6JMV - SYM C6 H10 N O4 C[C@H](C[C....
217 4MH5 Ki = 7.43 uM GGL C5 H9 N O4 C(CC(=O)O)....
218 3U92 - KAI C10 H15 N O4 CC(=C)[C@H....
219 4E0W - KAI C10 H15 N O4 CC(=C)[C@H....
220 5O4F Ki = 208 uM 8VE C8 H11 N3 O4 CN1[C@H]2C....
221 4NWC Ki = 1.74 uM 2QE C9 H15 N O6 COC(=O)CC[....
222 4G8N Kd = 63 nM G8M C7 H11 N O4 C1C[C@@H](....
223 6F28 Ki = 2.15 uM CG8 C10 H14 N4 O4 CN1CC2=C(C....
224 5EHM - OEM C5 H9 N O4 CN[C@H](CC....
225 5EHS - 2JJ C5 H12 N O5 P C(C[C@H](C....
226 5DTB - GLU C5 H9 N O4 C(CC(=O)O)....
227 4F2O Ki = 0.042 uM QUS C5 H7 N3 O5 C([C@@H](C....
228 3DP4 Kd = 43 nM AMQ C7 H10 N2 O4 Cc1c(c(no1....
229 4F22 Ki = 30.26 uM KAI C10 H15 N O4 CC(=C)[C@H....
230 4F3B Ki = 1.271 uM GLU C5 H9 N O4 C(CC(=O)O)....
231 4F2Q Ki = 0.042 uM QUS C5 H7 N3 O5 C([C@@H](C....
232 3RT8 - CWD C7 H8 Cl N3 O4 C1=C(C(=O)....
233 3M3F - P99 C16 H16 F2 N2 O4 S2 c1ccc(cc1)....
234 3LSX - PZI C6 H10 N2 O2 C1CC(=O)N(....
235 3LSW - GLU C5 H9 N O4 C(CC(=O)O)....
236 4H8I - 11W C20 H21 N3 O4 c1ccc(cc1)....
237 4BDQ - CYS C3 H7 N O2 S C([C@@H](C....
238 2XXW - GLU C5 H9 N O4 C(CC(=O)O)....
239 1SD3 - SYM C6 H10 N O4 C[C@H](C[C....
240 2XXX - GLU C5 H9 N O4 C(CC(=O)O)....
241 2XXR - GLU C5 H9 N O4 C(CC(=O)O)....
242 3QXM Ki = 33 nM NDZ C11 H17 N O8 C1[C@@H]2[....
243 1S9T Ki = 253 nM QUS C5 H7 N3 O5 C([C@@H](C....
244 4BDR - KAI C10 H15 N O4 CC(=C)[C@H....
245 2XXT - KAI C10 H15 N O4 CC(=C)[C@H....
246 5CMM - SYM C6 H10 N O4 C[C@H](C[C....
247 2XXU - GLU C5 H9 N O4 C(CC(=O)O)....
248 4BDN - GLU C5 H9 N O4 C(CC(=O)O)....
249 1S50 Ki = 1.4 uM GLU C5 H9 N O4 C(CC(=O)O)....
250 2XXV - KAI C10 H15 N O4 CC(=C)[C@H....
251 5CMK ic50 = 30 nM LY5 C16 H24 F2 N2 O4 C1C[C@H]2C....
252 4BDL - GLU C5 H9 N O4 C(CC(=O)O)....
253 1S7Y Ki = 1.4 uM GLU C5 H9 N O4 C(CC(=O)O)....
254 1TT1 Ki = 64.6 nM KAI C10 H15 N O4 CC(=C)[C@H....
255 5IKB Kd = 1.9 nM KAI C10 H15 N O4 CC(=C)[C@H....
256 5DT6 - GLU C5 H9 N O4 C(CC(=O)O)....
257 5ICT - GLU C5 H9 N O4 C(CC(=O)O)....
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: KAI; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 KAI 1 1
2 DOQ 0.482759 0.928571
Similar Ligands (3D)
Ligand no: 1; Ligand: KAI; Similar ligands found: 24
No: Ligand Similarity coefficient
1 8WQ 0.9182
2 CIT 0.9162
3 FLC 0.9125
4 40H 0.9028
5 8VE 0.8891
6 TSA 0.8882
7 J01 0.8879
8 3S4 0.8836
9 7A3 0.8811
10 3R9 0.8769
11 0GY 0.8741
12 NTC 0.8734
13 KDF 0.8730
14 NZ2 0.8726
15 2CG 0.8715
16 ALA LEU 0.8711
17 KDO 0.8700
18 8VN 0.8691
19 NZ3 0.8680
20 7A2 0.8667
21 S2T 0.8659
22 MMA 0.8636
23 HCA 0.8613
24 TRA 0.8610
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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