Receptor
PDB id Resolution Class Description Source Keywords
4K60 1.5 Å EC: 3.4.21.39 CRYSTAL STRUCTURE OF HUMAN CHYMASE IN COMPLEX WITH FRAGMENT 3-DIHYDRO-2H-INDOL-2-ONE HOMO SAPIENS SERINE PROTEASE GLYCOSYLATED MAST CELLS SECRETED HYDROLAHYDROLASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF POTENT, SELECTIVE CHYMASE INHIBITORS V FRAGMENT LINKING STRATEGIES. J.MED.CHEM. V. 56 4465 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:702;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
1P8 A:703;
Valid;
none;
ic50 = 570 uM
212.043 C8 H6 Br N O c1cc2...
NAG A:701;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3N7O 1.8 Å EC: 3.4.21.39 X-RAY STRUCTURE OF HUMAN CHYMASE IN COMPLEX WITH SMALL MOLEC INHIBITOR. HOMO SAPIENS SERINE PROTEASE HYDROLASE
Ref.: POTENCY VARIATION OF SMALL-MOLECULE CHYMASE INHIBIT ACROSS SPECIES. BIOCHEM. PHARMACOL. V. 80 1033 2010
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4K60 ic50 = 570 uM 1P8 C8 H6 Br N O c1cc2c(cc1....
2 1T31 Ki = 2.3 nM OHH C40 H35 N2 O6 P CN(C1CCN(C....
3 4K5Z - 1P7 C8 H6 Cl N O c1cc2c(cc1....
4 3N7O Ki = 72 nM N7O C19 H15 Cl F2 N O3 P S C[P@@](=O)....
5 3S0N ic50 = 180 nM 0BB C21 H20 N2 O3 S Cc1cccc2c1....
6 5YJM Kd = 0.000000064 M 8W3 C30 H32 Cl N5 O6 CC[C@H](c1....
7 4K2Y ic50 = 470 uM ES2 C8 H6 Cl N O c1cc2c(cc1....
8 5YJP ic50 = 0.24 uM 8W6 C26 H31 Cl N4 O6 CC[C@H](c1....
9 4K69 ic50 = 0.04 uM 1P9 C22 H22 Br N3 O4 CCC[C@@H](....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4K60 ic50 = 570 uM 1P8 C8 H6 Br N O c1cc2c(cc1....
2 1T31 Ki = 2.3 nM OHH C40 H35 N2 O6 P CN(C1CCN(C....
3 4K5Z - 1P7 C8 H6 Cl N O c1cc2c(cc1....
4 3N7O Ki = 72 nM N7O C19 H15 Cl F2 N O3 P S C[P@@](=O)....
5 3S0N ic50 = 180 nM 0BB C21 H20 N2 O3 S Cc1cccc2c1....
6 5YJM Kd = 0.000000064 M 8W3 C30 H32 Cl N5 O6 CC[C@H](c1....
7 4K2Y ic50 = 470 uM ES2 C8 H6 Cl N O c1cc2c(cc1....
8 5YJP ic50 = 0.24 uM 8W6 C26 H31 Cl N4 O6 CC[C@H](c1....
9 4K69 ic50 = 0.04 uM 1P9 C22 H22 Br N3 O4 CCC[C@@H](....
50% Homology Family (468)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1V2V Ki = 427 uM BEN C7 H8 N2 [H]/N=C(c1....
2 2ZDN - 49U C21 H30 N4 O2 [H]/N=C(c1....
3 2ZQ1 - 11U C21 H31 N5 O2 [H]/N=C(/c....
4 1TNH Ki = 0.43 mM FBA C7 H9 F N c1cc(ccc1C....
5 2BYA - BAM C7 H9 N2 c1ccc(cc1)....
6 6SV0 - BEN C7 H8 N2 [H]/N=C(c1....
7 1Y5A Ki = 1.33 uM TL2 C20 H22 N4 O4 [H]/N=C(c1....
8 5MNG - BAM C7 H9 N2 c1ccc(cc1)....
9 6SW0 - BEN C7 H8 N2 [H]/N=C(c1....
10 2AYW - ONO C28 H31 N5 O6 CC(C)(C)[C....
11 6SV9 - BEN C7 H8 N2 [H]/N=C(c1....
12 6SVR - BEN C7 H8 N2 [H]/N=C(c1....
13 1Y3Y Ki = 2300 nM UIR C27 H30 N4 O3 c1cc(ccc1[....
14 3PTB - BEN C7 H8 N2 [H]/N=C(c1....
15 5FXL - BEN C7 H8 N2 [H]/N=C(c1....
16 1O2I Ki = 0.052 uM 655 C19 H20 N4 O2 c1cc(c(c(c....
17 1GI6 Ki = 1.7 uM 124 C15 H14 N3 O c1ccc(c(c1....
18 5MON Kd = 3.3 mM 2AP C5 H7 N2 c1cc[nH+]c....
19 1O3D Ki = 0.074 uM 780 C20 H16 N4 O c1ccc(cc1)....
20 5F6M - BEN C7 H8 N2 [H]/N=C(c1....
21 1Y59 Ki = 1.19 uM TL1 C20 H22 N4 O4 c1cc(cc(c1....
22 1O39 Ki = 0.074 uM 780 C20 H16 N4 O c1ccc(cc1)....
23 1QL7 Kd = 15 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
24 2ZDM - 46U C21 H30 N4 O3 [H]/N=C(/c....
25 3NK8 - JKZ C9 H8 F3 N O C1CC2=C(C1....
26 1C2I - BAK C17 H16 N8 O c1cc2c(cc1....
27 1C2E - BAK C17 H16 N8 O c1cc2c(cc1....
28 1G3C Ki = 1.6 uM 109 FE 109 n/a n/a
29 1YP9 Ki = 7700 nM UIZ C31 H32 N4 O3 [H]/N=C(/c....
30 6B6T - BEN C7 H8 N2 [H]/N=C(c1....
31 1V2L Ki = 51 uM BEN C7 H8 N2 [H]/N=C(c1....
32 1Y3X Ki = 7315 nM UIB C26 H32 N4 O3 CC[C@@H]1[....
33 1OYQ Ki = 110 nM T87 C29 H31 N7 O3 [H]/N=C(/c....
34 6SY3 Ki = 497 uM LXW C26 H28 N4 O2 c1ccc(cc1)....
35 1XUG Ki = 0.09 uM BAB C17 H19 N8 c1cc2c(cc1....
36 3AAU Ki = 9 uM GZC CU n/a n/a
37 1C5S Ki = 1 uM ESX C9 H9 N2 S c1ccc2c(c1....
38 1V2N Ki = 1.25 uM BBA C23 H28 N4 O c1cc(ccc1C....
39 1XUH - BAO C17 H14 N8 O c1cc2c(cc1....
40 2G8T - MI2 C16 H15 N3 [H]/N=C(c1....
41 2BY8 - BAM C7 H9 N2 c1ccc(cc1)....
42 5MN1 Kd = 3.3 mM 2AP C5 H7 N2 c1cc[nH+]c....
43 1XUK Ki = 19 uM BAB C17 H19 N8 c1cc2c(cc1....
44 1V2J Ki = 566 uM BEN C7 H8 N2 [H]/N=C(c1....
45 5EG4 Ki = 21 nM 5N7 C42 H56 N10 O6 S [H]/N=C(c1....
46 6SVJ - BEN C7 H8 N2 [H]/N=C(c1....
47 1K1N Kd = 153 nM CCR C29 H39 N5 O7 S Cc1cc(c(c(....
48 1V2M Ki = 51 uM BEN C7 H8 N2 [H]/N=C(c1....
49 1C1T - BAB C17 H19 N8 c1cc2c(cc1....
50 1G3E Ki = 4.2 uM 109 C11 H15 N3 O3 C[C@@H](C(....
51 2FX6 Ki = 200 uM 270 C7 H7 N3 C1=CC2=NC(....
52 2ZQ2 Kd = 276 nM 13U C23 H35 N5 O2 [H]/N=C(/c....
53 1MTW - DX9 C26 H28 N4 O3 [H]/N=C(C)....
54 1QA0 - 270 C7 H7 N3 C1=CC2=NC(....
55 1F0T Ki = 1000 nM PR1 C19 H19 N5 O4 S2 c1cc2c(cc(....
56 1O3E Ki = 0.011 uM 696 C21 H17 N3 O c1ccc(cc1)....
57 1AZ8 - IN4 C20 H24 N4 O2 [H]/N=C(c1....
58 1Y3W Ki = 1680 nM UIP C26 H30 N4 O3 CC[C@@H]1[....
59 2BY9 - BAM C7 H9 N2 c1ccc(cc1)....
60 1QB6 Ki = 870 nM 623 C20 H18 F2 N5 O2 [H]/N=C(/c....
61 1O3N - 785 C15 H11 F3 N4 O2 c1cc2c(cc1....
62 3GY3 Kd = 2.36 uM PNT C19 H24 N4 O2 c1cc(ccc1C....
63 3NKK Kd = 20 uM JLZ C8 H9 F N2 [H]/N=C(/c....
64 3GY4 Kd = 8 uM PBZ C7 H10 N3 c1cc(ccc1C....
65 1TNL Ki = 13.3 mM TPA C9 H12 N c1ccc(cc1)....
66 1C2K - ABI C8 H9 N4 c1cc2c(cc1....
67 1V2K Ki = 0.65 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
68 1O3J Ki = 0.17 uM 334 C15 H13 Br N4 O Cc1cc(c(c(....
69 2BZA Ki = 1.58 mM ABN C7 H9 N c1ccc(cc1)....
70 2ZDK - 50U C22 H32 N4 O2 [H]/N=C(/c....
71 5MNQ Kd = 3.6 uM J3I C21 H32 N6 O2 [H]/N=C(N)....
72 1C5P Ki = 21 uM BAM C7 H9 N2 c1ccc(cc1)....
73 1K1M Kd = 40 nM FD4 C26 H29 N5 O4 S CC(=O)N1CC....
74 6B6R - BEN C7 H8 N2 [H]/N=C(c1....
75 1MTS - BX3 C27 H30 N4 O3 CC(=N)N1CC....
76 1UTO Kd = 5.32 mM PEA C8 H12 N c1ccc(cc1)....
77 3AAS Ki = 31 uM GUS C11 H14 N4 O3 [H]/N=C(N)....
78 1TNK Ki = 32.5 mM PRA C9 H13 N c1ccc(cc1)....
79 3GY7 Kd = 30 uM BEN C7 H8 N2 [H]/N=C(c1....
80 1O30 Ki = 0.17 uM 693 C24 H17 F N4 O5 c1ccc(c(c1....
81 2BY6 - BAM C7 H9 N2 c1ccc(cc1)....
82 2AGG - SIN ALA ALA PRO LYS n/a n/a
83 6T5W Ki = 47 uM J5K C20 H25 N5 O2 c1ccc(cc1)....
84 3GY5 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
85 1S0R - BEN C7 H8 N2 [H]/N=C(c1....
86 6B6N - BEN C7 H8 N2 [H]/N=C(c1....
87 1C5Q Ki = 0.44 uM ESI C9 H8 I N2 S c1cc2c(cc(....
88 3T25 - BEN C7 H8 N2 [H]/N=C(c1....
89 1GHZ Ki = 16 uM 120 C13 H12 N5 O c1cc2c(cc1....
90 1C5U - ESP C8 H8 N3 S c1cc2cc(sc....
91 1N6X - ABN C7 H9 N c1ccc(cc1)....
92 1O2V Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
93 1V2Q Ki = 73.62 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
94 6SV8 - BEN C7 H8 N2 [H]/N=C(c1....
95 1TNG Ki = 1.17 mM AMC C7 H16 N C1CCC(CC1)....
96 3T26 - BEN C7 H8 N2 [H]/N=C(c1....
97 6FID - BEN C7 H8 N2 [H]/N=C(c1....
98 5MNO Kd = 143 uM MRZ C6 H13 N3 [H]/N=C(N)....
99 4YTA - BEN C7 H8 N2 [H]/N=C(c1....
100 1GI4 Ki = 0.065 uM 122 C14 H13 N4 O c1ccc(c(c1....
101 1BTY - BEN C7 H8 N2 [H]/N=C(c1....
102 1K1P - MEL C22 H31 N5 O4 c1cc(ccc1C....
103 1V2T Ki = 19.56 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
104 1O3G Ki = 0.011 uM 696 C21 H17 N3 O c1ccc(cc1)....
105 2TIO - BEN C7 H8 N2 [H]/N=C(c1....
106 1C2D Ki = 0.0052 uM BAK C17 H16 N8 O c1cc2c(cc1....
107 1C1R Ki = 0.0235 uM BAI C16 H14 N6 c1ccc2c(c1....
108 1C2H - BAK C17 H16 N8 O c1cc2c(cc1....
109 1O36 Ki = 1.1 uM 607 C24 H19 N5 O5 c1ccc(c(c1....
110 2BY7 - BAM C7 H9 N2 c1ccc(cc1)....
111 3GY8 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
112 5T3H - BEN C7 H8 N2 [H]/N=C(c1....
113 3ITI ic50 = 0.27 uM BRV C8 H4 Br3 N O4 c1(c(c(c(c....
114 2ZFS - 12U C22 H33 N5 O2 [H]/N=C(/c....
115 3GY6 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
116 1O3L - 678 C17 H13 Br N3 O3 c1cc2c(cc1....
117 1BJU Ki = 6.2 uM GP6 C14 H13 Cl N4 O [H]/N=C(c1....
118 1XUJ Ki < 1 nM BOZ C17 H18 N8 O Zn c1cc2c(cc1....
119 1TX7 Ki = 25 uM 4CM C8 H11 N2 O2 P C[P@](=O)(....
120 6B6O - BEN C7 H8 N2 [H]/N=C(c1....
121 3M35 - M35 C25 H20 F4 N4 O3 S CS(=O)(=O)....
122 1MTU - BX3 C27 H30 N4 O3 CC(=N)N1CC....
123 1O32 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
124 3T27 - BEN C7 H8 N2 [H]/N=C(c1....
125 5LH4 - 6W4 C32 H34 N6 O2 c1ccc(cc1)....
126 1O2Q Ki = 0.021 uM 991 C20 H20 Cl N3 O2 c1cc(c(c(c....
127 1K1J Kd = 28 nM FD2 C27 H30 N4 O5 S [H]/N=C(/c....
128 5MNN - MRZ C6 H13 N3 [H]/N=C(N)....
129 1C1S - BAB C17 H19 N8 c1cc2c(cc1....
130 1QBO Ki = 18 nM 711 C27 H31 N6 O Cc1[nH]c2c....
131 1V2R Ki = 278.96 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
132 1C5R - ESI C9 H8 I N2 S c1cc2c(cc(....
133 6SVV - BEN C7 H8 N2 [H]/N=C(c1....
134 1K1O - IGN C21 H38 N6 O4 C1CCC(CC1)....
135 2ZFT - 10U C20 H29 N5 O2 c1cc(ccc1C....
136 1TIO - BAM C7 H9 N2 c1ccc(cc1)....
137 1V2U Ki = 427 uM BEN C7 H8 N2 [H]/N=C(c1....
138 1MTV - BX3 C27 H30 N4 O3 CC(=N)N1CC....
139 1Y5B Kd = 1.26 uM TL3 C20 H22 N4 O4 c1cc(ccc1C....
140 1G36 Ki = 67 nM R11 C25 H25 N7 [H]/N=C(/c....
141 6SVZ - BEN C7 H8 N2 [H]/N=C(c1....
142 1O2L - 762 C20 H15 Cl N4 O c1ccc(cc1)....
143 1TX8 Ki = 1800 uM AM4 C8 H10 N2 O2 S CS(=O)(=O)....
144 1GI1 Ki = 3.6 uM BMZ C14 H13 N4 O c1ccc(c(c1....
145 1V2W Ki = 97.79 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
146 6SV6 - BEN C7 H8 N2 [H]/N=C(c1....
147 1O3H Ki = 0.05 uM 907 C16 H14 Br N3 O Cc1cc(c(c(....
148 4NCY - BEN C7 H8 N2 [H]/N=C(c1....
149 1O35 - 802 C14 H11 F N4 O c1cc2c(cc1....
150 1PPC Ki = 0.69 uM MID C27 H31 N5 O4 S [H]/N=C(/c....
151 1TNI Ki = 0.1 mM PBN C10 H15 N c1ccc(cc1)....
152 6SVU - BEN C7 H8 N2 [H]/N=C(c1....
153 1V2S Ki = 68 uM BEN C7 H8 N2 [H]/N=C(c1....
154 1LQE Ki = 1507 nM IMA C34 H36 N5 O2 C[N+](C)(C....
155 1O2S Ki = 3.4 uM CR4 C14 H12 N4 O c1ccc(c(c1....
156 1O3M - 785 C15 H11 F3 N4 O2 c1cc2c(cc1....
157 6E5M - CYS THR LYS SER ILE PRO PRO GLN CYS n/a n/a
158 1O2X Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
159 1O38 Ki = 0.15 uM 653 C22 H22 N5 O c1ccc(cc1)....
160 1G3B Ki = 1.8 uM 108 C11 H15 N3 O3 C[C@@H](C(....
161 1BJV Ki = 13 uM GP8 C20 H18 N4 O2 c1ccc(cc1)....
162 1C1P - BAI C16 H14 N6 c1ccc2c(c1....
163 1C2J - BAK C17 H16 N8 O c1cc2c(cc1....
164 1C2F - BAH C17 H18 N8 O2 c1cc2c(cc1....
165 3LJJ Kd = 300 nM 10U C20 H29 N5 O2 c1cc(ccc1C....
166 1O3I Ki = 0.05 uM 907 C16 H14 Br N3 O Cc1cc(c(c(....
167 1Y3V Ki = 2300 nM UIR C27 H30 N4 O3 c1cc(ccc1[....
168 1UTP Kd = 36 mM PBN C10 H15 N c1ccc(cc1)....
169 2BLV - BEN C7 H8 N2 [H]/N=C(c1....
170 6SVG - BEN C7 H8 N2 [H]/N=C(c1....
171 1TNJ Ki = 11 mM PEA C8 H12 N c1ccc(cc1)....
172 3GY2 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
173 6T0M Ki = 39 uM GOZ C20 H26 N6 O2 c1ccc(cc1)....
174 6B6S - BEN C7 H8 N2 [H]/N=C(c1....
175 1O2P - 972 C18 H19 Cl N4 O2 CC(C)COc1c....
176 1K1I Kd = 264 nM FD1 C26 H28 N4 O5 S [H]/N=C(c1....
177 1GJ6 Ki = 0.23 uM 132 C21 H17 Cl N3 O c1ccc(cc1)....
178 3LJO Kd = 239 nM 11U C21 H31 N5 O2 [H]/N=C(/c....
179 1O2Y Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
180 6SVN - BEN C7 H8 N2 [H]/N=C(c1....
181 1O31 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
182 2BY5 - BAM C7 H9 N2 c1ccc(cc1)....
183 1XUI - BAO C17 H14 N8 O c1cc2c(cc1....
184 1C5T Ki = 80 uM ESP C8 H8 N3 S c1cc2cc(sc....
185 1EB2 Ki = 16 nM BPO C28 H28 N4 O3 [H]/N=C(c1....
186 6SVB - BEN C7 H8 N2 [H]/N=C(c1....
187 1O2K Ki = 0.12 uM 656 C18 H20 N4 O2 CC(C)COc1c....
188 5LGO - 6VZ C27 H36 N6 O4 CNC(=O)[C@....
189 1GI0 - BMZ C14 H13 N4 O c1ccc(c(c1....
190 1V2P Ki = 18.45 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
191 1TPS ic50 = 10 nM OSL DLE THR ARG GLU LEU YNM VAL n/a n/a
192 1N6Y - ABN C7 H9 N c1ccc(cc1)....
193 1O34 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
194 6SUX - BEN C7 H8 N2 [H]/N=C(c1....
195 2ZDL - 45U C20 H28 N4 O3 [H]/N=C(/c....
196 1PPH Ki = 1.2 uM 0ZG C22 H28 N4 O3 S [H]/N=C(/c....
197 2G5N - 23M C16 H15 N3 [H]/N=C(c1....
198 1G3D Ki = 2.8 uM 108 C11 H15 N3 O3 C[C@@H](C(....
199 5MOO Kd = 48.5 mM WOT C6 H8 N c1ccc(cc1)....
200 1O2U Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
201 1O2R - CR9 C21 H23 F N4 O2 C[C@H]1CCC....
202 3QK1 - BEN C7 H8 N2 [H]/N=C(c1....
203 6SVX - BEN C7 H8 N2 [H]/N=C(c1....
204 5MNH Kd = 20.7 uM BAM C7 H9 N2 c1ccc(cc1)....
205 6B6P - BEN C7 H8 N2 [H]/N=C(c1....
206 3T29 - BEN C7 H8 N2 [H]/N=C(c1....
207 6EAT - CYS THR LYS SER ILE PRO PRO GLN CYS n/a n/a
208 1O2H Ki = 0.068 uM CR3 C20 H21 N3 O2 c1cc(c(c(c....
209 1QB9 Ki = 36 nM 806 C31 H31 N5 O [H]/N=C(/C....
210 2BLW - BEN C7 H8 N2 [H]/N=C(c1....
211 1O3B Ki = 0.074 uM 780 C20 H16 N4 O c1ccc(cc1)....
212 1O2Z Ki = 0.78 uM 312 C25 H20 N4 O6 COc1ccccc1....
213 1K1L Kd = 125 nM FD3 C24 H27 N5 O3 S [H]/N=C(/c....
214 1O2O Ki = 0.44 uM 950 C18 H19 F N4 O2 CC(C)COc1c....
215 1C1Q - BAI C16 H14 N6 c1ccc2c(c1....
216 1F0U Ki = 69 nM RPR C27 H30 N4 O3 C[C@H]([C@....
217 1C2G - BAH C17 H18 N8 O2 c1cc2c(cc1....
218 1O37 Ki = 0.15 uM 653 C22 H22 N5 O c1ccc(cc1)....
219 1O3F Ki = 0.011 uM 696 C21 H17 N3 O c1ccc(cc1)....
220 1JIR - AML C5 H13 N CCCCCN
221 1O2N Ki = 0.81 uM 762 C20 H15 Cl N4 O c1ccc(cc1)....
222 1O3O - 785 C15 H11 F3 N4 O2 c1cc2c(cc1....
223 1CE5 Ki = 18.4 uM BEN C7 H8 N2 [H]/N=C(c1....
224 5MNB Kd = 3.3 mM 2AP C5 H7 N2 c1cc[nH+]c....
225 6DZF - BEN C7 H8 N2 [H]/N=C(c1....
226 5LH8 - 6WH C31 H38 N6 O3 COc1cc(ccc....
227 2ZHD - 12U C22 H33 N5 O2 [H]/N=C(/c....
228 1O2J Ki = 0.12 uM 656 C18 H20 N4 O2 CC(C)COc1c....
229 1AQ7 ic50 = 0.9 uM 34H DIL XPR AG2 n/a n/a
230 1O3K Ki = 0.17 uM 334 C15 H13 Br N4 O Cc1cc(c(c(....
231 2G5V - 22M C16 H15 N3 [H]/N=C(c1....
232 1Y5U Kd = 0.22 uM TL4 C20 H22 N4 O4 c1cc(cc(c1....
233 6SVI - BEN C7 H8 N2 [H]/N=C(c1....
234 1J8A - BEN C7 H8 N2 [H]/N=C(c1....
235 6B6Q - BEN C7 H8 N2 [H]/N=C(c1....
236 1QB1 Ki = 170 nM 974 C28 H27 F2 N6 O5 Cn1ccnc1c2....
237 1O2W Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
238 1XUF Ki = 0.09 uM BAZ C17 H16 N8 Zn [H]/N=C(c1....
239 1QBN Ki = 1400 nM 688 C22 H17 N5 O5 c1cc(cc(c1....
240 1O33 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
241 1V2O Ki = 18.45 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
242 1C1N - BAM C7 H9 N2 c1ccc(cc1)....
243 1UTN Kd = 0.321 mM ABN C7 H9 N c1ccc(cc1)....
244 6SVD - BEN C7 H8 N2 [H]/N=C(c1....
245 6T0P Ki = 62 uM M6Q C20 H25 N5 O2 c1ccc(cc1)....
246 6SVW - BEN C7 H8 N2 [H]/N=C(c1....
247 4NA8 Ki = 1.5 nM 1T6 C31 H28 N4 O3 [H]/N=C(/c....
248 5WB6 Ki = 0.02 nM 9ZM C31 H26 Cl F N10 O4 COC(=O)Nc1....
249 5Q0H Ki = 12 nM 9F1 C27 H26 Cl F2 N5 O4 Cc1cc(c(c(....
250 5TKT Ki = 3.2 nM 7DS C28 H26 Cl N9 O4 COC(=O)Nc1....
251 4CRG - J4X C22 H18 N6 O [H]/N=C(c1....
252 5EXL Ki = 3.7 nM 5SS C28 H31 N5 O2 c1ccc(cc1)....
253 6TS5 ic50 = 0.003 uM NW2 C27 H29 N O5 CC(C)c1cc(....
254 6VLU Ki = 149.1 nM R2Y C27 H37 F2 N5 O2 CC(C)C[C@H....
255 5E2O Ki = 2 nM 5JM C26 H21 Cl N6 O4 c1ccc(cc1)....
256 4CRB Ki = 0.027 uM 7P0 C28 H24 Cl N7 O4 c1ccc(cc1)....
257 6TS6 ic50 = 0.004 uM NW5 C27 H26 N2 O4 CC(C)(C#N)....
258 5TKS Ki = 68 nM 7DL C29 H30 Cl2 N8 O3 COC(=O)Nc1....
259 5QTY Ki = 2.5 nM QLJ C32 H33 Cl N8 O5 CCOC(=O)[C....
260 5Q0E Ki = 0.69 nM 9FD C29 H30 Cl N9 O4 C[C@H]1CCC....
261 4CRE - MVN C10 H8 Cl N O CC1=CC(=O)....
262 4CRA Ki = 0.06 uM XJ8 C29 H25 N5 O4 c1ccc(cc1)....
263 1ZHR - BEN C7 H8 N2 [H]/N=C(c1....
264 5E2P Ki = 1.6 nM 7P0 C28 H24 Cl N7 O4 c1ccc(cc1)....
265 3BG8 - BEN C7 H8 N2 [H]/N=C(c1....
266 4X6P Ki = 5 nM 3YU C28 H23 Cl N10 O c1ccc(cc1)....
267 5Q0D Ki = 1 nM 9EY C27 H26 Cl N9 O4 COC(=O)Nc1....
268 4X6O Ki = 1.9 nM 3Y4 C29 H26 Cl2 N8 O3 COC(=O)Nc1....
269 5EXN Ki = 23 nM 5SU C31 H26 Cl N7 O3 COC(=O)Nc1....
270 4CR9 Ki = 80 uM OTW C10 H11 N3 Cc1cc(nc2c....
271 6TS4 ic50 = 2.8 uM J7B C22 H20 N2 O3 c1ccc(c(c1....
272 6USY Ki = 0.0004 uM QGS C28 H28 N2 O4 CC(C)c1cc(....
273 4CRC Ki = 0.0019 uM OTM C26 H21 Cl N10 O2 c1ccc(cc1)....
274 5QCL Ki = 11 nM BUY C27 H21 Cl N6 O4 c1ccc2c(c1....
275 1ZHM - BEN C7 H8 N2 [H]/N=C(c1....
276 5EXM Ki = 6.3 nM 5ST C29 H34 N4 O3 COC(=O)Nc1....
277 4TY7 Ki = 0.3 nM 39F C26 H30 Cl N7 O c1ccc(cc1)....
278 5QTT Ki = 3.4 nM QEY C30 H29 Cl F N7 O4 C[C@@H]1CC....
279 6W50 Ki = 0.3 nM SWP C31 H29 Cl F2 N4 O4 C[C@@H]1CC....
280 5QQP Ki = 5.3 nM NR7 C29 H30 Cl N5 O4 COC(=O)Nc1....
281 6C0S Ki = 89 nM EEJ C31 H31 Cl2 N9 O4 CC(=O)N1CC....
282 4CRF Ki = 0.0005 uM R9B C29 H23 Cl N4 O5 c1ccc(cc1)....
283 5QCN Ki = 6 nM BVM C36 H34 Cl N7 O7 CCOC(=O)[C....
284 6VLV Ki = 5.33 nM R3A C19 H25 Cl N6 O4 S [H]/N=C(/N....
285 5QTV Ki = 1.1 nM QLS C28 H27 Cl F3 N9 O3 COC(=O)Nc1....
286 4X6M Ki = 5.8 nM 3Y3 C27 H26 Cl2 N8 O c1ccc(cc1)....
287 5QTW Ki = 0.46 nM QLM C29 H30 Cl N9 O5 COC(=O)[C@....
288 4CR5 Ki = 70 uM 0TU C9 H6 Cl N O c1cc2c(cc1....
289 4CRD Ki = 0.08 uM OTJ C22 H22 Cl2 N8 O3 COC(=O)Nc1....
290 5QCM Ki = 110 nM BVJ C28 H23 Cl F N7 O4 COC(=O)Nc1....
291 5NB6 ic50 = 0.5 uM 8S2 C22 H21 F3 N6 O4 c1ccc2c(c1....
292 6FTY - E7H C20 H24 N4 O2 c1cc2c(cc(....
293 6QMR ic50 = 0.012 uM J6T C23 H23 N O4 c1ccc(c(c1....
294 5NAW ic50 = 0.05 uM 8RZ C23 H20 F3 N5 O4 c1ccc2c(c1....
295 5MT0 Kd ~ 500 uM QJS C19 H15 F N2 O3 c1ccc(cc1)....
296 6FUG Kd = 50 uM E85 C18 H17 N7 O c1cc(cc(c1....
297 5NAR ic50 = 0.5 uM 8RW C22 H20 F3 N5 O4 c1ccc2c(c1....
298 5FBE ic50 = 14 uM 5W5 C22 H22 F3 N3 O5 COC(=O)c1c....
299 6FUH Kd = 170 uM E88 C20 H23 N5 O2 CC(C)[C@@H....
300 5FBI Kd = 1600 uM 5WD C17 H14 N2 O4 c1cc(cc(c1....
301 6QMT ic50 = 0.12 uM J7B C22 H20 N2 O3 c1ccc(c(c1....
302 6FUT Kd = 20 uM E82 C24 H24 N2 O c1ccc2c(c1....
303 6FUJ ic50 = 120 uM E8B C18 H22 N2 O CC(C)CC(=O....
304 5FCK Kd = 0.006 uM 5WC C23 H22 Cl F N6 O3 C[C@H](c1c....
305 5NB7 ic50 = 0.006 uM 8NQ C21 H19 Br N6 O3 c1ccc2c(c1....
306 5MT4 Kd ~ 500 uM M7O C15 H14 N2 O3 c1ccc(cc1)....
307 5NBA ic50 = 0.05 uM 8S5 C22 H19 F4 N5 O4 c1ccc2c(c1....
308 6FUI Kd = 35 uM E7W C22 H25 N5 O2 c1ccc2c(c1....
309 6FTZ Kd = 1000 uM E7E C17 H16 N4 O2 c1cc(cc(c1....
310 6A8N Ki = 6.8 nM CYS PRO ALA TYR SER ARG TYR ILE GLY CYS n/a n/a
311 1ELC - 0Z3 C26 H34 F3 N4 O3 CC(C)c1ccc....
312 1ELD Ki = 0.2 uM 0Z0 C21 H19 F6 N3 O3 NULL
313 7EST - 0Z2 C18 H21 F6 N3 O3 CC(C)C[C@@....
314 2BD4 - LYS TYR PRO PHE VAL GLU PRO ILE n/a n/a
315 1ELB Ki = 70 nM 0Z4 C23 H36 F3 N4 O3 CC(C)C[C@@....
316 6TH7 ic50 = 1.18 nM O4Q 5XU ABA ILE ABA VAL N9K PHA AA4 n/a n/a
317 1ELE Ki = 0.14 uM 0QN C17 H19 F6 N3 O3 NULL
318 4GVU ic50 = 30 nM 6NA GLN THR DBU GLJ PHE YNM VAL n/a n/a
319 1NES - ACE ALA PRO ALA n/a n/a
320 2BDB - ALA ALA n/a n/a
321 1BMA Ki = 26 uM 0QH C27 H36 F3 N4 O3 NULL
322 2EST - 2Z5 C18 H23 F6 N4 O3 NULL
323 1ELA Ki = 0.44 uM 0Z1 C22 H32 F3 N4 O3 CC(C)c1ccc....
324 1QR3 ic50 = 0.26 uM ALQ CIR THR DBU GLJ PHE TYJ VAL n/a n/a
325 1BIT - BEN C7 H8 N2 [H]/N=C(c1....
326 1HJ8 - BAM C7 H9 N2 c1ccc(cc1)....
327 1UTL Ka = 293 M^-1 PRA C9 H13 N c1ccc(cc1)....
328 2TBS - BEN C7 H8 N2 [H]/N=C(c1....
329 2ZPQ - BEN C7 H8 N2 [H]/N=C(c1....
330 1UTJ Kd = 0.144 mM ABN C7 H9 N c1ccc(cc1)....
331 1UTM Ka = 243 M^-1 PEA C8 H12 N c1ccc(cc1)....
332 1MBQ - BEN C7 H8 N2 [H]/N=C(c1....
333 2ZPS - BEN C7 H8 N2 [H]/N=C(c1....
334 2ZPR - BEN C7 H8 N2 [H]/N=C(c1....
335 1L2E - BEN C7 H8 N2 [H]/N=C(c1....
336 3VFE - 0HL C26 H26 N4 O4 S3 [H]/N=C(c1....
337 6QH9 - J3B C13 H16 N4 O2 [H]/N=C(/c....
338 6QFH ic50 = 1.38 uM J08 C23 H22 N6 O [H]/N=C(/c....
339 6QHB - J2W C15 H15 N3 O3 [H]/N=C(/c....
340 6SKC - BEN C7 H8 N2 [H]/N=C(c1....
341 1LO6 - BEN C7 H8 N2 [H]/N=C(c1....
342 6QFF ic50 = 2.04 uM J08 C23 H22 N6 O [H]/N=C(/c....
343 6QHC - 135 C14 H13 N3 O2 [H]/N=C(c1....
344 4D8N ic50 = 1.8 uM 0HM C24 H24 N5 O2 c1ccc(cc1)....
345 6QFG ic50 = 3.01 uM J08 C23 H22 N6 O [H]/N=C(/c....
346 6QHA - J2Q C16 H17 N3 O3 [H]/N=C(/c....
347 3P8G - BEN C7 H8 N2 [H]/N=C(c1....
348 1EAX - BEN C7 H8 N2 [H]/N=C(c1....
349 2GV6 Ki = 0.046 uM 730 C28 H35 N7 O3 S [H]/N=C(c1....
350 4R0I Ki = 0.3 uM 3KM C27 H33 N5 O4 S [H]/N=C(c1....
351 4O97 Ki = 3 nM NTX C29 H34 N6 O3 [H]/N=C(N)....
352 2GV7 Ki = 0.014 uM 672 C36 H54 N8 O4 S [H]/N=C(c1....
353 4O9V Ki = 10 nM NT4 C27 H30 N6 O3 [H]/N=C(N)....
354 1IAU Ki = 80 nM ACE ILE GLU PRO ASJ n/a n/a
355 1ANE - BEN C7 H8 N2 [H]/N=C(c1....
356 1J16 Ki = 143 uM BEN C7 H8 N2 [H]/N=C(c1....
357 1J14 Ki = 32.2 uM BEN C7 H8 N2 [H]/N=C(c1....
358 1BRA Ki = 15000 uM BEN C7 H8 N2 [H]/N=C(c1....
359 1J15 Ki = 143 uM BEN C7 H8 N2 [H]/N=C(c1....
360 1TRM - BEN C7 H8 N2 [H]/N=C(c1....
361 1J17 Ki = 6.05 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
362 1ANC - BEN C7 H8 N2 [H]/N=C(c1....
363 1QL9 Ki = 4.45 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
364 1DPO - BEN C7 H8 N2 [H]/N=C(c1....
365 1AND - BEN C7 H8 N2 [H]/N=C(c1....
366 1W0Z Ki = 21 nM SI1 C18 H29 N5 O5 S [H]/N=C(c1....
367 4ZHL Kd = 0.0147 uM CYS PRO ALA TYR SER ARG TYR ILE GLY CYS n/a n/a
368 2VIV ic50 = 520 nM VG2 C22 H28 Cl N3 O2 Cc1cc(cc(c....
369 1SC8 Ki = 0.036 uM 2IN C20 H25 N5 O5 S c1ccc(cc1)....
370 1OWE Ki = 0.631 uM 675 C18 H15 N3 O [H]/N=C(/c....
371 4X1Q - CYS PRO ALA TYR SER ARG TYR LEU ASP CYS n/a n/a
372 2VIP ic50 = 5.2 uM L1R C18 H20 Cl2 N2 O3 CC(C)Oc1cc....
373 5ZAF Ki = 166 nM 28I C16 H21 N7 O2 [H]/N=C(N)....
374 1SQT Ki = 0.63 uM UI3 C16 H16 N4 O3 S [H]/N=C(/c....
375 1W13 Ki = 2 nM SM1 C21 H28 N6 O5 S [H]/N=C(/N....
376 1OWH Ki = 40 nM 239 C19 H18 N4 O [H]/N=C(/c....
377 1EJN Ki = 2.4 uM AGB C19 H27 N5 O [H]/N=C(/N....
378 4ZHM Kd = 0.00081 uM MRZ CYS PRO ALA TYR SER ALA TYR ILE GLY CYS n/a n/a
379 2VIN ic50 > 1 mM 505 C11 H17 N O Cc1cccc(c1....
380 5ZA8 Ki = 508 nM 27I C16 H23 N9 O [H]/N=C(/N....
381 5ZA7 Ki = 1356 nM HMX C12 H18 Cl N7 O C1CCCN(CC1....
382 4X0W - MRZ CYS PRO ALA TYR SER DAL TYR LEU ASP CYS n/a n/a
383 1U6Q - 745 C20 H18 N2 [H]/N=C(/c....
384 5ZA9 Ki = 183 nM 50I C20 H23 N7 O2 [H]/N=C(/N....
385 2VIQ ic50 = 1.3 uM D55 C21 H28 N2 O4 CCOc1ccc(c....
386 4X1P - CYS PRO ALA TYR SER DAL TYR LEU ASP CYS MRZ n/a n/a
387 6NMB Ki = 2.01 mM AMH C8 H15 N O2 C1CC(CCC1C....
388 5ZAG Ki = 108 nM 94I C16 H21 N9 O [H]/N=C(N)....
389 5ZC5 Ki = 88 nM 09I C20 H22 F N7 O2 [H]/N=C(/N....
390 1VJ9 Ki = 0.028 uM 5IN C28 H33 N5 O6 S c1ccc(cc1)....
391 1F5K Ki = 180 uM BAM C7 H9 N2 c1ccc(cc1)....
392 5ZAE Ki = 156 nM EAU C16 H21 N7 O2 [H]/N=C(/N....
393 1OWD Ki = 6.3 nM 497 C23 H24 N4 O CC[C@H]1CN....
394 2VNT Ki = 9.9 nM QGG C15 H16 Cl N5 O4 S c1cc2c(cc1....
395 2VIO ic50 = 40 uM L1O C9 H9 Cl2 N O3 c1c(cc(c(c....
396 1F5L Ki = 5.3 uM AMR C6 H8 Cl N7 O c1(c(nc(c(....
397 5ZAJ Ki = 42 nM 32I C18 H25 N9 O3 [H]/N=C(/N....
398 2R2W Ki = 34 uM 4PG C15 H15 N3 O [H]/N=C(/N....
399 2VIW ic50 = 72 nM D56 C24 H32 Cl N3 O3 CCOc1c(cc(....
400 1W11 Ki = 6 nM SK1 C21 H27 N5 O5 S [H]/N=C(c1....
401 1SQA Ki = 0.00062 uM UI1 C23 H21 N7 O c1cnc(nc1)....
402 1VJA Ki = 0.02 uM 7IN C21 H27 N5 O6 S c1ccc(cc1)....
403 1SQO Ki = 0.035 uM UI2 C15 H13 N5 c1cc2ccc(c....
404 1GDN - GLY ALA LYS n/a n/a
405 1FY5 - GLY ALA LYS n/a n/a
406 1FY4 - GLY ALA ARG n/a n/a
407 1PQ8 - GLY GLY ARG n/a n/a
408 1FN8 - GLY ALA ARG n/a n/a
409 1PQ7 - ARG C6 H15 N4 O2 C(C[C@@H](....
410 1PQ5 - ARG C6 H15 N4 O2 C(C[C@@H](....
411 1H4W Ki = 22 uM BEN C7 H8 N2 [H]/N=C(c1....
412 5TP0 Ki = 3.66 uM BRN C14 H15 N7 c1cc(ccc1C....
413 1T32 Ki = 38 nM OHH C40 H35 N2 O6 P CN(C1CCN(C....
414 4K60 ic50 = 570 uM 1P8 C8 H6 Br N O c1cc2c(cc1....
415 1T31 Ki = 2.3 nM OHH C40 H35 N2 O6 P CN(C1CCN(C....
416 4K5Z - 1P7 C8 H6 Cl N O c1cc2c(cc1....
417 3N7O Ki = 72 nM N7O C19 H15 Cl F2 N O3 P S C[P@@](=O)....
418 3S0N ic50 = 180 nM 0BB C21 H20 N2 O3 S Cc1cccc2c1....
419 5YJM Kd = 0.000000064 M 8W3 C30 H32 Cl N5 O6 CC[C@H](c1....
420 4K2Y ic50 = 470 uM ES2 C8 H6 Cl N O c1cc2c(cc1....
421 5YJP ic50 = 0.24 uM 8W6 C26 H31 Cl N4 O6 CC[C@H](c1....
422 4K69 ic50 = 0.04 uM 1P9 C22 H22 Br N3 O4 CCC[C@@H](....
423 1OSS Ki = 16.4 uM BEN C7 H8 N2 [H]/N=C(c1....
424 3BEU - BEN C7 H8 N2 [H]/N=C(c1....
425 5XWL - ACE THR ARG GLU n/a n/a
426 5XWJ - ACE THR ARG GLU n/a n/a
427 1V6D - PRO ASP AIB LEU AIB LEU ALA TBF NME n/a n/a
428 1YF4 Ki = 5 nM CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 n/a n/a
429 1S6H - 4BZ C8 H10 N2 O [H]/N=C(c1....
430 1S83 - 4HA C4 H12 N O C(CCO)C[NH....
431 1S5S - PG3 C4 H12 N3 O C(CNC(=[NH....
432 5A09 ic50 = 3.5 nM JJD C23 H18 F3 N3 O4 CC1=C([C@H....
433 5A8X ic50 = 6.5 nM IUY C24 H20 F3 N4 O2 CCOC(=O)C1....
434 5ABW ic50 = 17 nM WQQ C26 H24 Cl N3 O5 S Cc1c(c(on1....
435 5A8Y ic50 = 0.17 nM VBM C23 H16 F3 N7 O2 CC1=C([C@H....
436 5A0B ic50 = 5 nM JJX C29 H29 F3 N6 O2 CC1=C([C@H....
437 5A8Z ic50 = 28 nM IUL C21 H16 F3 N5 O2 CN1CC2=C([....
438 3Q77 ic50 = 6 nM 2HY C22 H18 F3 N3 O4 CC1=C([C@H....
439 5A0C ic50 = 0.54 nM JJV C21 H15 F3 N4 O3 S CC1=C([C@H....
440 5A0A Ki = 15 nM JJS C20 H15 F3 N4 O2 CC1=C([C@H....
441 2AIQ - BEN C7 H8 N2 [H]/N=C(c1....
442 2OQ5 - BEN C7 H8 N2 [H]/N=C(c1....
443 5F03 - 5TA C24 H20 Cl N3 O3 c1cc(cc(c1....
444 2ZA5 Ki = 3.7 nM 2FF C26 H24 N2 O3 c1ccc(cc1)....
445 2FPZ Ki = 110 uM 270 C7 H7 N3 C1=CC2=NC(....
446 2BM2 Ki = 15 nM PM2 C26 H29 N3 O c1ccc(cc1)....
447 3V7T Ki = 62 nM 0GX C23 H28 Br F N2 O2 S CCCOc1c(c(....
448 2ZEB - 11M C23 H24 N2 O2 S2 CSc1c2cccc....
449 4A6L Ki = 10 nM P43 C25 H23 F N2 O2 c1ccc(c(c1....
450 2ZEC - 11N C22 H24 N2 O2 c1ccc(cc1)....
451 4NFE - BEN C7 H8 N2 [H]/N=C(c1....
452 2ANW - BAM C7 H9 N2 c1ccc(cc1)....
453 2ANY - BAM C7 H9 N2 c1ccc(cc1)....
454 5TJX - GBT C29 H33 N7 O3 Cc1c2c(cc(....
455 6O1S - 7SD C23 H25 N7 O Cc1cc(nc(c....
456 6T7P Ki = 0.97 uM MU8 C26 H24 Cl N3 O3 c1ccc(cc1)....
457 6QFE ic50 = 0.08 uM J08 C23 H22 N6 O [H]/N=C(/c....
458 6B74 - BEN C7 H8 N2 [H]/N=C(c1....
459 1A0J - BEN C7 H8 N2 [H]/N=C(c1....
460 2ZGJ - SER SER GLY LYS VAL PRO LEU SER n/a n/a
461 2ZGH - SER SER GLY LYS VAL PRO LEU n/a n/a
462 2BDG - PBZ C7 H10 N3 c1cc(ccc1C....
463 5Y9L ic50 = 1.9 uM 8R3 C24 H28 Cl N5 O5 CN(C)/N=C1....
464 5YJK ic50 = 0.82 uM 8VX C24 H30 Cl N5 O5 S CN(C)/N=C1....
465 5FAH ic50 = 0.7 uM 5VT C26 H29 N3 O3 COc1ccc(cc....
466 3TJV - PRO THR SER TYR ALA GLY ASP ASP SER GLY n/a n/a
467 6AHS ic50 = 1.5 uM 9YO C19 H18 Cl N3 O2 S Cc1ccc2c(c....
468 5ZFI ic50 = 1.2 uM 9C9 C26 H29 Cl2 N7 O2 Cn1cc(cn1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1P8; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 1P8 1 1
2 ES2 0.511111 0.935484
3 4YO 0.408163 0.642857
4 5GU 0.4 0.642857
Similar Ligands (3D)
Ligand no: 1; Ligand: 1P8; Similar ligands found: 1315
No: Ligand Similarity coefficient
1 CLW 1.0000
2 36R 1.0000
3 VGD 1.0000
4 5VM 0.9987
5 JA8 0.9963
6 ET2 0.9924
7 K2T 0.9872
8 FBB 0.9831
9 H42 0.9808
10 11S 0.9759
11 H4N 0.9755
12 ES9 0.9753
13 8NY 0.9752
14 CWJ 0.9751
15 JB5 0.9746
16 2AQ 0.9742
17 FK1 0.9740
18 2HQ 0.9740
19 4FS 0.9735
20 ES5 0.9734
21 03V 0.9727
22 XAZ 0.9727
23 5MI 0.9726
24 F60 0.9716
25 5JQ 0.9716
26 2K4 0.9705
27 14O 0.9702
28 5MB 0.9699
29 5H1 0.9698
30 94W 0.9698
31 OCH 0.9691
32 COU 0.9690
33 BZX 0.9689
34 6RQ 0.9686
35 6AI 0.9685
36 KJU 0.9683
37 AX7 0.9682
38 SYV 0.9669
39 BZ3 0.9655
40 270 0.9651
41 IV2 0.9648
42 XQ0 0.9648
43 URC 0.9646
44 F9Y 0.9645
45 5OB 0.9636
46 75K 0.9633
47 5XC 0.9632
48 2MI 0.9627
49 5JL 0.9619
50 BCU 0.9611
51 MQN 0.9607
52 P92 0.9606
53 ABV 0.9603
54 XM0 0.9603
55 RM1 0.9601
56 B55 0.9598
57 5WV 0.9598
58 J6W 0.9591
59 0TU 0.9591
60 8ZE 0.9589
61 9R5 0.9588
62 4JT 0.9586
63 PHB 0.9585
64 3PF 0.9578
65 MR1 0.9575
66 N2I 0.9572
67 3ID 0.9571
68 8TX 0.9569
69 DMD 0.9567
70 KDV 0.9562
71 G3E 0.9558
72 HDH 0.9553
73 86J 0.9552
74 QWN 0.9542
75 BTY 0.9541
76 PKU 0.9538
77 2A9 0.9532
78 5QY 0.9530
79 2BG 0.9519
80 7MU 0.9513
81 1P7 0.9506
82 D48 0.9504
83 4JQ 0.9501
84 NPO 0.9501
85 PNZ 0.9501
86 4FA 0.9500
87 1M2 0.9494
88 KOJ 0.9492
89 4HM 0.9492
90 XIY 0.9491
91 ODO 0.9491
92 M6N 0.9489
93 E5X 0.9488
94 TTL 0.9487
95 J5I 0.9481
96 PAB 0.9479
97 I3A 0.9475
98 7W4 0.9471
99 GLC 0.9471
100 J9T 0.9469
101 5B1 0.9468
102 8WO 0.9467
103 XYL 0.9464
104 RB5 0.9464
105 BOA 0.9464
106 HBD 0.9463
107 QXW 0.9462
108 7W1 0.9462
109 OTR 0.9461
110 67N 0.9459
111 MEW 0.9456
112 Z82 0.9455
113 JAE 0.9454
114 CTL 0.9454
115 717 0.9453
116 SE2 0.9453
117 BGC 0.9453
118 DOB 0.9452
119 ISN 0.9452
120 AC6 0.9451
121 ISZ 0.9450
122 4NM 0.9448
123 E7S 0.9447
124 BHA 0.9446
125 A29 0.9446
126 PZM 0.9445
127 ASO 0.9445
128 ANN 0.9444
129 7HQ 0.9444
130 HMH 0.9444
131 KKN 0.9444
132 YH7 0.9444
133 1Y6 0.9443
134 0JD 0.9443
135 FA0 0.9442
136 ES7 0.9436
137 R8S 0.9434
138 DHR 0.9434
139 2CK 0.9432
140 8IG 0.9429
141 5NU 0.9428
142 4M0 0.9425
143 9DG 0.9425
144 ES0 0.9424
145 1XM 0.9424
146 SKA 0.9421
147 4XR 0.9421
148 NIZ 0.9416
149 Q88 0.9415
150 J9Q 0.9415
151 AZ8 0.9413
152 Q24 0.9412
153 M5K 0.9412
154 NOY 0.9411
155 174 0.9411
156 CWM 0.9410
157 QUZ 0.9408
158 TH7 0.9407
159 MS9 0.9407
160 JFJ 0.9403
161 HBA 0.9403
162 AZA 0.9401
163 GUN 0.9401
164 5CU 0.9399
165 4AA 0.9398
166 AJ2 0.9397
167 LCN 0.9396
168 NPY 0.9395
169 1PT 0.9395
170 6M9 0.9395
171 XAN 0.9395
172 AHR 0.9395
173 NOJ 0.9394
174 FBM 0.9393
175 AMH 0.9393
176 4CS 0.9393
177 BHO 0.9392
178 M1A 0.9390
179 0HO 0.9389
180 WCE 0.9389
181 PBZ 0.9388
182 P72 0.9387
183 8H8 0.9386
184 2FY 0.9385
185 OVM 0.9384
186 3MB 0.9381
187 826 0.9379
188 I1E 0.9378
189 OW4 0.9377
190 3DM 0.9376
191 4HC 0.9376
192 4MA 0.9375
193 RBL 0.9374
194 A2F 0.9374
195 AQO 0.9372
196 KUF 0.9372
197 3HA 0.9372
198 BCP 0.9370
199 INO 0.9368
200 12Q 0.9368
201 6NT 0.9367
202 HIS 0.9366
203 173 0.9366
204 GAB 0.9365
205 A7W 0.9362
206 IFL 0.9360
207 TSS 0.9360
208 FEH 0.9359
209 XYP 0.9358
210 F4E 0.9357
211 0CU 0.9357
212 HQJ 0.9356
213 1DW 0.9355
214 HQT 0.9354
215 HSO 0.9353
216 YRL 0.9351
217 B62 0.9350
218 3HM 0.9349
219 3M0 0.9348
220 3F0 0.9348
221 BSX 0.9347
222 3NT 0.9346
223 EA1 0.9345
224 CWS 0.9345
225 IGA 0.9345
226 4P5 0.9340
227 HHA 0.9339
228 MRW 0.9339
229 MUA 0.9338
230 1F1 0.9337
231 NMJ 0.9337
232 0RW 0.9336
233 6AP 0.9336
234 259 0.9335
235 TYL 0.9335
236 AEF 0.9335
237 HX3 0.9334
238 FYU 0.9334
239 141 0.9334
240 97T 0.9333
241 DIN 0.9331
242 KJH 0.9331
243 G2F 0.9329
244 DX4 0.9329
245 PE0 0.9328
246 8GC 0.9328
247 CFI 0.9326
248 0HN 0.9326
249 NDH 0.9325
250 OVV 0.9324
251 5QX 0.9322
252 9FL 0.9321
253 DHB 0.9320
254 YPN 0.9319
255 4NC 0.9319
256 XX2 0.9319
257 2HU 0.9317
258 3BZ 0.9314
259 93K 0.9314
260 BPN 0.9314
261 4BL 0.9313
262 3AB 0.9313
263 NSP 0.9312
264 2EC 0.9311
265 SW7 0.9309
266 FHB 0.9308
267 ZZT 0.9308
268 TGX 0.9307
269 HMU 0.9306
270 4BZ 0.9304
271 IFM 0.9303
272 LZM 0.9303
273 PHU 0.9302
274 IWT 0.9302
275 AZG 0.9302
276 3HB 0.9302
277 6KT 0.9302
278 4A3 0.9301
279 F81 0.9301
280 5NI 0.9301
281 4VP 0.9300
282 A7H 0.9300
283 6NI 0.9300
284 2ZM 0.9300
285 BRT 0.9300
286 JAW 0.9300
287 F05 0.9300
288 15E 0.9299
289 LPK 0.9298
290 3NY 0.9298
291 MSR 0.9298
292 0FO 0.9297
293 2HO 0.9296
294 9EW 0.9296
295 OTW 0.9295
296 IND 0.9295
297 42A 0.9293
298 LXC 0.9293
299 BZI 0.9291
300 F9P 0.9290
301 DQU 0.9289
302 SOE 0.9289
303 3A9 0.9288
304 MYJ 0.9288
305 UNJ 0.9288
306 6M4 0.9287
307 0P6 0.9286
308 LZ1 0.9283
309 4MU 0.9282
310 FBA 0.9281
311 XHP 0.9281
312 92K 0.9281
313 5HN 0.9281
314 LYL 0.9280
315 3OC 0.9279
316 EUG 0.9278
317 SX1 0.9277
318 3ZB 0.9277
319 2D0 0.9277
320 2AK 0.9275
321 4JP 0.9275
322 DGJ 0.9274
323 SHA 0.9273
324 2F6 0.9272
325 AZ9 0.9272
326 GOJ 0.9271
327 DEN 0.9270
328 PXL 0.9270
329 BZF 0.9270
330 R9Y 0.9269
331 HC4 0.9267
332 6VD 0.9266
333 3DO 0.9265
334 GTQ 0.9265
335 DIE 0.9264
336 069 0.9264
337 DBH 0.9264
338 14J 0.9264
339 XRG 0.9264
340 FDB 0.9264
341 JBK 0.9262
342 4TU 0.9262
343 NNO 0.9261
344 OVP 0.9259
345 L5V 0.9259
346 4JM 0.9258
347 PQ0 0.9257
348 CN0 0.9255
349 BZ2 0.9255
350 GCS 0.9255
351 45L 0.9253
352 8CM 0.9252
353 OAA 0.9251
354 FE DB1 0.9250
355 24B 0.9249
356 FQI 0.9248
357 4WL 0.9248
358 HH5 0.9245
359 P9P 0.9245
360 24W 0.9245
361 0R1 0.9244
362 5UC 0.9244
363 4BY 0.9243
364 5RG 0.9243
365 MPI 0.9240
366 0CT 0.9239
367 ABI 0.9237
368 SRT 0.9236
369 HHH 0.9236
370 HQD 0.9236
371 IDM 0.9235
372 FP1 0.9234
373 9CA 0.9234
374 F31 0.9233
375 3BU 0.9232
376 54G 0.9232
377 15N 0.9231
378 G3F 0.9231
379 GVH 0.9230
380 DE5 0.9229
381 XBT 0.9229
382 SWA 0.9228
383 5RN 0.9228
384 44W 0.9227
385 23A 0.9227
386 TPA 0.9226
387 6ME 0.9225
388 B57 0.9225
389 1IT 0.9225
390 LT2 0.9224
391 BEZ 0.9224
392 K34 0.9223
393 6CS 0.9223
394 5MK 0.9222
395 7VS 0.9222
396 PEA 0.9222
397 RNS 0.9221
398 I3E 0.9221
399 QBK 0.9221
400 5M0 0.9220
401 PRF 0.9219
402 CFP 0.9218
403 9TW 0.9218
404 82I 0.9217
405 BAM 0.9217
406 1MC 0.9216
407 JDN 0.9215
408 GAL 0.9214
409 3QV 0.9214
410 BEN 0.9214
411 N5J 0.9211
412 JB8 0.9211
413 TT4 0.9210
414 6TZ 0.9207
415 SN4 0.9206
416 GIF 0.9204
417 4ZA 0.9204
418 M3H 0.9203
419 II6 0.9203
420 5SG 0.9203
421 44V 0.9203
422 C2B 0.9202
423 BK9 0.9201
424 CHB 0.9201
425 1NP 0.9200
426 YCP 0.9200
427 5Q0 0.9199
428 TH0 0.9198
429 53C 0.9197
430 H8N 0.9195
431 5IQ 0.9195
432 XQG 0.9195
433 1LQ 0.9194
434 SVN 0.9194
435 CPZ 0.9193
436 L99 0.9191
437 3Z8 0.9190
438 JZ9 0.9189
439 M4T 0.9189
440 4JL 0.9186
441 4YS 0.9185
442 LNR 0.9184
443 AGK 0.9184
444 MVN 0.9184
445 M0Q 0.9184
446 TDR 0.9184
447 QWW 0.9182
448 290 0.9181
449 1SQ 0.9181
450 KT7 0.9180
451 5LA 0.9180
452 428 0.9180
453 NBZ 0.9180
454 AFR 0.9179
455 OXZ 0.9176
456 MLT 0.9176
457 HQY 0.9175
458 7B4 0.9175
459 HIO 0.9174
460 HHI 0.9174
461 MCT 0.9173
462 BE2 0.9171
463 BEA 0.9170
464 ICB 0.9170
465 SAL 0.9170
466 OK7 0.9169
467 R8V 0.9169
468 NIO 0.9169
469 6PC 0.9169
470 5MH 0.9169
471 E7Z 0.9168
472 ADE 0.9167
473 3R6 0.9165
474 QX2 0.9164
475 N8Y 0.9164
476 ES1 0.9164
477 DRL 0.9162
478 FUD 0.9161
479 PAC 0.9160
480 K97 0.9160
481 ASC 0.9159
482 8W9 0.9159
483 PH2 0.9159
484 9ZE 0.9158
485 42J 0.9158
486 PIM 0.9158
487 NCA 0.9158
488 PZA 0.9158
489 URF 0.9158
490 4Z4 0.9154
491 HLZ 0.9153
492 E1T 0.9153
493 9TZ 0.9152
494 MNM 0.9152
495 N2Z 0.9151
496 JLZ 0.9151
497 7ME 0.9150
498 RSO 0.9150
499 M1Q 0.9150
500 PZI 0.9147
501 MXN 0.9146
502 MO8 0.9146
503 0N7 0.9145
504 IF7 0.9144
505 PBA 0.9144
506 HY1 0.9143
507 VOH 0.9143
508 FAN 0.9143
509 ICO 0.9142
510 JPZ 0.9141
511 SNO 0.9141
512 7WG 0.9139
513 52C 0.9139
514 6FZ 0.9138
515 SJ5 0.9137
516 QSB 0.9136
517 8S0 0.9135
518 PIY 0.9134
519 2AL 0.9134
520 5RO 0.9134
521 C1M 0.9133
522 HPA 0.9133
523 M2K 0.9132
524 WBU 0.9132
525 B53 0.9131
526 VNL 0.9130
527 XBZ 0.9130
528 DBJ 0.9128
529 TZF 0.9128
530 TIU 0.9125
531 ZBT 0.9123
532 3U4 0.9122
533 XUL 0.9121
534 4VY 0.9121
535 IFP 0.9121
536 5WZ 0.9120
537 0W8 0.9119
538 4HO 0.9119
539 SAN 0.9119
540 OW7 0.9118
541 6GU 0.9118
542 AAS 0.9116
543 CLZ 0.9115
544 VK3 0.9115
545 8OZ 0.9115
546 1KP 0.9114
547 ICP 0.9114
548 SNU 0.9112
549 4SV 0.9110
550 2XX 0.9109
551 NTN 0.9109
552 IHB 0.9107
553 PBC 0.9107
554 BDF 0.9106
555 G4D 0.9106
556 ZXD 0.9106
557 BDP 0.9106
558 43M 0.9105
559 GVG 0.9105
560 8NX 0.9104
561 GXY 0.9104
562 UNU 0.9103
563 8WT 0.9101
564 XLS 0.9100
565 12T 0.9100
566 3XX 0.9100
567 IUR 0.9100
568 NAG 0.9100
569 4ME 0.9098
570 4XH 0.9097
571 AJV 0.9097
572 RNO 0.9096
573 4NB 0.9096
574 RSF 0.9095
575 1AL 0.9093
576 FDR 0.9092
577 SMN 0.9090
578 DFB 0.9090
579 AL0 0.9088
580 R20 0.9088
581 FPY 0.9085
582 268 0.9085
583 NQ 0.9085
584 MWM 0.9084
585 IDH 0.9083
586 CH9 0.9083
587 RIB 0.9082
588 LDP 0.9080
589 IPB 0.9080
590 ADZ 0.9079
591 9MG 0.9079
592 10L 0.9078
593 GZL 0.9078
594 AC0 0.9077
595 HLR 0.9076
596 GLO 0.9075
597 FCR 0.9075
598 92P 0.9074
599 4ZE 0.9074
600 FBJ 0.9073
601 PYD 0.9071
602 LGC 0.9067
603 C2Y 0.9067
604 XYD 0.9067
605 4JO 0.9067
606 QSC 0.9065
607 NCT 0.9065
608 CXF 0.9064
609 G5V 0.9064
610 0FN 0.9063
611 2H5 0.9063
612 7VP 0.9062
613 PDC 0.9062
614 0F9 0.9060
615 PCA 0.9059
616 M4E 0.9059
617 HH8 0.9058
618 INE 0.9058
619 AMC 0.9057
620 BE7 0.9056
621 6MP 0.9055
622 ESX 0.9054
623 1P3 0.9053
624 TSU 0.9053
625 PA1 0.9052
626 2AC 0.9052
627 SRO 0.9050
628 SLS 0.9049
629 DIU 0.9049
630 MZG 0.9049
631 KJY 0.9048
632 ES6 0.9048
633 JZ2 0.9048
634 DBX 0.9047
635 4JU 0.9047
636 4ZC 0.9046
637 VGL 0.9044
638 X05 0.9042
639 51R 0.9041
640 A1U 0.9041
641 GDE 0.9041
642 GJZ 0.9040
643 4JJ 0.9038
644 AKG 0.9038
645 GCU 0.9038
646 F0J 0.9036
647 3AL 0.9036
648 34A 0.9035
649 NK 0.9034
650 L3Q 0.9033
651 9RW 0.9032
652 M1H 0.9032
653 ONR 0.9031
654 SR1 0.9031
655 JBH 0.9031
656 258 0.9030
657 FRU 0.9029
658 M45 0.9029
659 BP1 0.9029
660 K32 0.9029
661 RXA 0.9027
662 261 0.9026
663 OKG 0.9025
664 W81 0.9024
665 27Y 0.9024
666 2MP 0.9023
667 LQ2 0.9022
668 RHU 0.9022
669 O72 0.9021
670 209 0.9021
671 3FH 0.9021
672 3MG 0.9018
673 FA1 0.9018
674 PEY 0.9017
675 BR9 0.9017
676 4XV 0.9015
677 X0V 0.9014
678 39O 0.9013
679 2LP 0.9012
680 46P 0.9012
681 QY9 0.9011
682 GF4 0.9010
683 2FQ 0.9009
684 2CQ 0.9009
685 B60 0.9008
686 H33 0.9007
687 P9E 0.9007
688 Z5P 0.9006
689 9DA 0.9006
690 H4E 0.9006
691 4JC 0.9005
692 EV0 0.9004
693 TEP 0.9004
694 PHE 0.9004
695 RMN 0.9003
696 7N0 0.9003
697 EN1 0.9003
698 BTE 0.9003
699 FPI 0.9003
700 KBG 0.9002
701 A7N 0.9002
702 RD4 0.9001
703 TWO 0.9001
704 QX4 0.9001
705 DHK 0.9001
706 HHR 0.9000
707 2LY 0.9000
708 MPV 0.9000
709 DYA 0.9000
710 HBX 0.8999
711 XYS 0.8999
712 TAR 0.8998
713 DHS 0.8998
714 M1E 0.8998
715 ALL 0.8997
716 SS1 0.8997
717 LDU 0.8996
718 4CL 0.8996
719 2MH 0.8996
720 1A7 0.8994
721 JKE 0.8994
722 2BX 0.8993
723 ESP 0.8993
724 7WA 0.8993
725 JZ3 0.8992
726 N3W 0.8990
727 AN3 0.8990
728 HX4 0.8990
729 7HP 0.8989
730 K22 0.8988
731 MWJ 0.8986
732 EKZ 0.8984
733 IAC 0.8984
734 4M4 0.8983
735 FUL 0.8983
736 9HX 0.8982
737 V55 0.8981
738 HA5 0.8981
739 PD2 0.8980
740 TLA 0.8979
741 2YU 0.8979
742 5JC 0.8979
743 DMJ 0.8978
744 NGT 0.8976
745 TAG 0.8975
746 GYE 0.8975
747 37T 0.8975
748 GJP 0.8975
749 2FG 0.8974
750 36M 0.8974
751 L14 0.8973
752 CTS 0.8973
753 7NI 0.8973
754 1LM 0.8971
755 JTH 0.8971
756 PXM 0.8970
757 TM7 0.8969
758 RAT 0.8968
759 1HN 0.8968
760 AX3 0.8968
761 ES4 0.8968
762 4J8 0.8968
763 GLA 0.8967
764 PM6 0.8967
765 G6D 0.8967
766 GAF 0.8966
767 JBE 0.8966
768 4RU 0.8966
769 GXL 0.8965
770 NID 0.8964
771 R9S 0.8962
772 1GN 0.8961
773 RIP 0.8961
774 MAQ 0.8960
775 M58 0.8958
776 OXC 0.8958
777 42C 0.8956
778 7MX 0.8956
779 UNC 0.8955
780 PEL 0.8954
781 0BP 0.8953
782 2GS 0.8953
783 1MR 0.8953
784 M4S 0.8953
785 149 0.8952
786 FBS 0.8952
787 GLL 0.8951
788 JG8 0.8949
789 0R0 0.8949
790 0MK 0.8949
791 PRY 0.8948
792 PJW 0.8947
793 PRZ 0.8946
794 P4B 0.8946
795 DNF 0.8944
796 ABN 0.8944
797 K17 0.8944
798 1WG 0.8943
799 UEG 0.8941
800 DVQ 0.8941
801 URS 0.8941
802 DEE 0.8941
803 EUE 0.8941
804 JBQ 0.8940
805 TTY 0.8938
806 36Y 0.8936
807 MWP 0.8935
808 36E 0.8935
809 SKM 0.8934
810 4I8 0.8934
811 AKH 0.8933
812 4FH 0.8932
813 4XS 0.8932
814 RA7 0.8932
815 HT4 0.8932
816 IT2 0.8932
817 LG4 0.8932
818 ZYR 0.8932
819 3R4 0.8931
820 150 0.8931
821 FUC 0.8930
822 BNS 0.8929
823 1DV 0.8928
824 WOO 0.8927
825 QMP 0.8927
826 Q6T 0.8927
827 1WD 0.8926
828 X0U 0.8925
829 TLD 0.8925
830 BNL 0.8925
831 8NB 0.8924
832 XX3 0.8924
833 OHG 0.8924
834 GWM 0.8923
835 KMT 0.8922
836 275 0.8922
837 DHQ 0.8922
838 ADA 0.8921
839 PYF 0.8919
840 AZF 0.8918
841 P84 0.8918
842 A5E 0.8918
843 3WA 0.8918
844 0LH 0.8917
845 C2U 0.8917
846 PQK 0.8916
847 492 0.8916
848 4SX 0.8915
849 1XN 0.8913
850 S76 0.8913
851 X6X 0.8912
852 X09 0.8911
853 2FT 0.8911
854 AEH 0.8910
855 8G0 0.8909
856 5VL 0.8909
857 JZ4 0.8908
858 EQT 0.8908
859 ORO 0.8908
860 344 0.8907
861 S2G 0.8906
862 FGZ 0.8906
863 795 0.8905
864 D07 0.8904
865 PXY 0.8904
866 HQE 0.8904
867 AW5 0.8903
868 GIV 0.8903
869 27B 0.8903
870 DFU 0.8902
871 GO2 0.8902
872 7WV 0.8901
873 PCR 0.8900
874 X0W 0.8899
875 FBW 0.8898
876 UAN 0.8897
877 EYK 0.8897
878 20J 0.8897
879 PYQ 0.8896
880 9FE 0.8894
881 SYN 0.8894
882 APZ 0.8893
883 R2B 0.8892
884 LMR 0.8891
885 FH2 0.8887
886 K5W 0.8887
887 VNJ 0.8886
888 282 0.8886
889 2KA 0.8886
890 CIT 0.8885
891 MAN 0.8884
892 PLQ 0.8883
893 25R 0.8883
894 PY7 0.8882
895 QSH 0.8881
896 GTR