Receptor
PDB id Resolution Class Description Source Keywords
1A0J 1.7 Å EC: 3.4.21.4 CRYSTAL STRUCTURE OF A NON-PSYCHROPHILIC TRYPSIN FROM A COLD FISH SPECIES. SALMO SALAR SERINE PROTEINASE TRYPSIN HYDROLASE SERINE PROTEASE
Ref.: STRUCTURE OF A NON-PSYCHROPHILIC TRYPSIN FROM A COL FISH SPECIES. ACTA CRYSTALLOGR.,SECT.D V. 54 780 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEN A:246;
B:246;
C:246;
D:246;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
120.152 C7 H8 N2 [H]/N...
CA A:247;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
SO4 A:248;
A:249;
B:248;
B:249;
C:248;
C:249;
D:248;
D:249;
D:250;
D:251;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
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
1A0J 1.7 Å EC: 3.4.21.4 CRYSTAL STRUCTURE OF A NON-PSYCHROPHILIC TRYPSIN FROM A COLD FISH SPECIES. SALMO SALAR SERINE PROTEINASE TRYPSIN HYDROLASE SERINE PROTEASE
Ref.: STRUCTURE OF A NON-PSYCHROPHILIC TRYPSIN FROM A COL FISH SPECIES. ACTA CRYSTALLOGR.,SECT.D V. 54 780 1998
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1A0J - BEN C7 H8 N2 [H]/N=C(c1....
70% Homology Family (236)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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 1Y5A Ki = 1.33 uM TL2 C20 H22 N4 O4 [H]/N=C(c1....
7 2AYW - ONO C28 H31 N5 O6 CC(C)(C)[C....
8 1Y3Y Ki = 2300 nM UIR C27 H30 N4 O3 c1cc(ccc1[....
9 3PTB - BEN C7 H8 N2 [H]/N=C(c1....
10 5FXL - BEN C7 H8 N2 [H]/N=C(c1....
11 1O2I Ki = 0.052 uM 655 C19 H20 N4 O2 c1cc(c(c(c....
12 1GI6 Ki = 4 uM 124 C15 H14 N3 O c1ccc(c(c1....
13 5MON Kd = 3.3 mM 2AP C5 H7 N2 c1cc[nH+]c....
14 1O3D Ki = 0.074 uM 780 C20 H16 N4 O c1ccc(cc1)....
15 5F6M - BEN C7 H8 N2 [H]/N=C(c1....
16 1Y59 Ki = 1.19 uM TL1 C20 H22 N4 O4 c1cc(cc(c1....
17 1O39 Ki = 0.074 uM 780 C20 H16 N4 O c1ccc(cc1)....
18 1QL7 Ki = 13.4 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
19 2ZDM - 46U C21 H30 N4 O3 [H]/N=C(/c....
20 3NK8 - JKZ C9 H8 F3 N O C1CC2=C(C1....
21 1C2I - BAK C17 H16 N8 O c1cc2c(cc1....
22 1C2E - BAK C17 H16 N8 O c1cc2c(cc1....
23 1G3C Ki = 1.6 uM 109 FE 109 n/a n/a
24 1YP9 Ki = 7700 nM UIZ C31 H32 N4 O3 [H]/N=C(/c....
25 1V2L Ki = 51 uM BEN C7 H8 N2 [H]/N=C(c1....
26 1Y3X Ki = 7315 nM UIB C26 H32 N4 O3 CC[C@@H]1[....
27 1OYQ Ki = 110 nM T87 C29 H31 N7 O3 [H]/N=C(/c....
28 1XUG Ki = 0.09 uM BAB C17 H19 N8 c1cc2c(cc1....
29 3AAU Ki = 9 uM GZC CU n/a n/a
30 1C5S Ki = 1 uM ESX C9 H9 N2 S c1ccc2c(c1....
31 1V2N Ki = 1.25 uM BBA C23 H28 N4 O c1cc(ccc1C....
32 1XUH - BAO C17 H14 N8 O c1cc2c(cc1....
33 2G8T - MI2 C16 H15 N3 [H]/N=C(c1....
34 2BY8 - BAM C7 H9 N2 c1ccc(cc1)....
35 5MN1 Kd = 3.3 mM 2AP C5 H7 N2 c1cc[nH+]c....
36 1XUK Ki = 19 uM BAB C17 H19 N8 c1cc2c(cc1....
37 1V2J Ki = 566 uM BEN C7 H8 N2 [H]/N=C(c1....
38 5EG4 Ki = 21 nM 5N7 C42 H56 N10 O6 S [H]/N=C(c1....
39 1K1N Kd = 153 nM CCR C29 H39 N5 O7 S Cc1cc(c(c(....
40 1V2M Ki = 51 uM BEN C7 H8 N2 [H]/N=C(c1....
41 1C1T - BAB C17 H19 N8 c1cc2c(cc1....
42 1G3E Ki = 4.2 uM 109 C11 H15 N3 O3 C[C@@H](C(....
43 2FX6 Ki = 200 uM 270 C7 H7 N3 C1=CC2=NC(....
44 2ZQ2 Kd = 276 nM 13U C23 H35 N5 O2 [H]/N=C(/c....
45 1MTW - DX9 C26 H28 N4 O3 [H]/N=C(C)....
46 1QA0 - 270 C7 H7 N3 C1=CC2=NC(....
47 1F0T Ki = 1000 nM PR1 C19 H19 N5 O4 S2 c1cc2c(cc(....
48 1O3E Ki = 0.011 uM 696 C21 H17 N3 O c1ccc(cc1)....
49 1AZ8 - IN4 C20 H24 N4 O2 [H]/N=C(c1....
50 1Y3W Ki = 1680 nM UIP C26 H30 N4 O3 CC[C@@H]1[....
51 2BY9 - BAM C7 H9 N2 c1ccc(cc1)....
52 1QB6 Ki = 870 nM 623 C20 H18 F2 N5 O2 [H]/N=C(/c....
53 1O3N - 785 C15 H11 F3 N4 O2 c1cc2c(cc1....
54 3GY3 Kd = 2.36 uM PNT C19 H24 N4 O2 c1cc(ccc1C....
55 3NKK ic50 = 8.6 uM JLZ C8 H9 F N2 [H]/N=C(/c....
56 3GY4 Kd = 8 uM PBZ C7 H10 N3 c1cc(ccc1C....
57 1TNL Ki = 13.3 mM TPA C9 H12 N c1ccc(cc1)....
58 1C2K - ABI C8 H9 N4 c1cc2c(cc1....
59 1V2K Ki = 0.65 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
60 1O3J Ki = 0.17 uM 334 C15 H13 Br N4 O Cc1cc(c(c(....
61 2BZA Ki = 1.58 mM ABN C7 H9 N c1ccc(cc1)....
62 2ZDK - 50U C22 H32 N4 O2 [H]/N=C(/c....
63 1C5P Ki = 21 uM BAM C7 H9 N2 c1ccc(cc1)....
64 1K1M Kd = 40 nM FD4 C26 H29 N5 O4 S CC(=O)N1CC....
65 1MTS - BX3 C27 H30 N4 O3 CC(=N)N1CC....
66 1UTO Kd = 5.32 mM PEA C8 H12 N c1ccc(cc1)....
67 3AAS Kd = 31 uM GUS C11 H14 N4 O3 [H]/N=C(N)....
68 1TNK Ki = 32.5 mM PRA C9 H14 N c1ccc(cc1)....
69 3GY7 Kd = 30 uM BEN C7 H8 N2 [H]/N=C(c1....
70 1O30 Ki = 0.17 uM 693 C24 H17 F N4 O5 c1ccc(c(c1....
71 2BY6 - BAM C7 H9 N2 c1ccc(cc1)....
72 2AGG - SIN ALA ALA PRO LYS n/a n/a
73 3GY5 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
74 1S0R - BEN C7 H8 N2 [H]/N=C(c1....
75 1C5Q Ki = 0.44 uM ESI C9 H8 I N2 S c1cc2c(cc(....
76 3T25 - BEN C7 H8 N2 [H]/N=C(c1....
77 1GHZ Ki = 16 uM 120 C13 H12 N5 O c1cc2c(cc1....
78 1C5U - ESP C8 H8 N3 S c1cc2cc(sc....
79 1N6X - ABN C7 H9 N c1ccc(cc1)....
80 1O2V Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
81 1V2Q Ki = 73.62 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
82 1TNG Ki = 1.17 mM AMC C7 H16 N C1CCC(CC1)....
83 3T26 - BEN C7 H8 N2 [H]/N=C(c1....
84 4YTA - BEN C7 H8 N2 [H]/N=C(c1....
85 1GI4 Ki = 0.065 uM 122 C14 H13 N4 O c1ccc(c(c1....
86 1BTY - BEN C7 H8 N2 [H]/N=C(c1....
87 1K1P - MEL C22 H31 N5 O4 c1cc(ccc1C....
88 1V2T Ki = 19.56 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
89 1O3G Ki = 0.011 uM 696 C21 H17 N3 O c1ccc(cc1)....
90 2TIO - BEN C7 H8 N2 [H]/N=C(c1....
91 1C2D Ki = 0.0052 uM BAK C17 H16 N8 O c1cc2c(cc1....
92 1C1R Ki = 0.0235 uM BAI C16 H14 N6 c1ccc2c(c1....
93 1C2H - BAK C17 H16 N8 O c1cc2c(cc1....
94 1O36 Ki = 1.1 uM 607 C24 H19 N5 O5 c1ccc(c(c1....
95 2BY7 - BAM C7 H9 N2 c1ccc(cc1)....
96 3GY8 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
97 5T3H - BEN C7 H8 N2 [H]/N=C(c1....
98 3ITI ic50 = 0.27 uM BRV C8 H4 Br3 N O4 c1(c(c(c(c....
99 2ZFS - 12U C22 H33 N5 O2 [H]/N=C(/c....
100 3GY6 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
101 1O3L - 678 C17 H13 Br N3 O3 c1cc2c(cc1....
102 1BJU Ki = 6.2 uM GP6 C14 H13 Cl N4 O [H]/N=C(c1....
103 1XUJ Ki < 1 nM BOZ C17 H18 N8 O Zn c1cc2c(cc1....
104 1TX7 Ki = 25 uM 4CM C8 H11 N2 O2 P C[P@](=O)(....
105 3M35 - M35 C25 H20 F4 N4 O3 S CS(=O)(=O)....
106 1MTU - BX3 C27 H30 N4 O3 CC(=N)N1CC....
107 1O32 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
108 3T27 - BEN C7 H8 N2 [H]/N=C(c1....
109 1O2Q Ki = 0.021 uM 991 C20 H20 Cl N3 O2 c1cc(c(c(c....
110 1K1J Kd = 28 nM FD2 C27 H30 N4 O5 S [H]/N=C(/c....
111 1C1S - BAB C17 H19 N8 c1cc2c(cc1....
112 1QBO Ki = 18 nM 711 C27 H31 N6 O Cc1[nH]c2c....
113 1V2R Ki = 278.96 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
114 1C5R - ESI C9 H8 I N2 S c1cc2c(cc(....
115 1K1O - IGN C21 H38 N6 O4 C1CCC(CC1)....
116 2ZFT - 10U C20 H29 N5 O2 c1cc(ccc1C....
117 1TIO - BAM C7 H9 N2 c1ccc(cc1)....
118 1V2U Ki = 427 uM BEN C7 H8 N2 [H]/N=C(c1....
119 1MTV - BX3 C27 H30 N4 O3 CC(=N)N1CC....
120 1Y5B Kd = 1.26 uM TL3 C20 H22 N4 O4 c1cc(ccc1C....
121 1G36 Ki = 67 nM R11 C25 H25 N7 [H]/N=C(/c....
122 1O2L - 762 C20 H15 Cl N4 O c1ccc(cc1)....
123 1TX8 Ki = 1800 uM AM4 C8 H10 N2 O2 S CS(=O)(=O)....
124 1GI1 Ki = 3.6 uM BMZ C14 H13 N4 O c1ccc(c(c1....
125 1V2W Ki = 97.79 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
126 1O3H Ki = 0.05 uM 907 C16 H14 Br N3 O Cc1cc(c(c(....
127 4NCY - BEN C7 H8 N2 [H]/N=C(c1....
128 1O35 - 802 C14 H11 F N4 O c1cc2c(cc1....
129 1TNI Ki = 0.1 mM PBN C10 H15 N c1ccc(cc1)....
130 1PPC Ki = 0.69 uM MID C27 H31 N5 O4 S [H]/N=C(/c....
131 1V2S Ki = 68 uM BEN C7 H8 N2 [H]/N=C(c1....
132 1LQE Ki = 1507 nM IMA C34 H36 N5 O2 C[N+](C)(C....
133 1O2S Ki = 3.4 uM CR4 C14 H12 N4 O c1ccc(c(c1....
134 1O3M - 785 C15 H11 F3 N4 O2 c1cc2c(cc1....
135 1O2X Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
136 1O38 Ki = 0.15 uM 653 C22 H22 N5 O c1ccc(cc1)....
137 1G3B Ki = 1.8 uM 108 C11 H15 N3 O3 C[C@@H](C(....
138 1BJV Ki = 13 uM GP8 C20 H18 N4 O2 c1ccc(cc1)....
139 1C1P - BAI C16 H14 N6 c1ccc2c(c1....
140 1C2J - BAK C17 H16 N8 O c1cc2c(cc1....
141 1C2F - BAH C17 H18 N8 O2 c1cc2c(cc1....
142 3LJJ Kd = 300 nM 10U C20 H29 N5 O2 c1cc(ccc1C....
143 1O3I Ki = 0.05 uM 907 C16 H14 Br N3 O Cc1cc(c(c(....
144 1Y3V Ki = 2300 nM UIR C27 H30 N4 O3 c1cc(ccc1[....
145 1UTP Kd = 36 mM PBN C10 H15 N c1ccc(cc1)....
146 2BLV - BEN C7 H8 N2 [H]/N=C(c1....
147 1TNJ Ki = 11 mM PEA C8 H12 N c1ccc(cc1)....
148 3GY2 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
149 1O2P - 972 C18 H19 Cl N4 O2 CC(C)COc1c....
150 1K1I Kd = 264 nM FD1 C26 H28 N4 O5 S [H]/N=C(c1....
151 1GJ6 Ki = 0.23 uM 132 C21 H17 Cl N3 O c1ccc(cc1)....
152 3LJO Kd = 239 nM 11U C21 H31 N5 O2 [H]/N=C(/c....
153 1O2Y Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
154 1O31 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
155 2BY5 - BAM C7 H9 N2 c1ccc(cc1)....
156 1XUI - BAO C17 H14 N8 O c1cc2c(cc1....
157 1C5T Ki = 80 uM ESP C8 H8 N3 S c1cc2cc(sc....
158 1EB2 Ki = 16 nM BPO C28 H28 N4 O3 [H]/N=C(c1....
159 1O2K Ki = 0.12 uM 656 C18 H20 N4 O2 CC(C)COc1c....
160 5LGO - 6VZ C27 H36 N6 O4 CNC(=O)[C@....
161 1GI0 - BMZ C14 H13 N4 O c1ccc(c(c1....
162 1V2P Ki = 18.45 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
163 1TPS ic50 = 10 nM OSL DLE THR ARG GLU LEU YNM VAL n/a n/a
164 1N6Y - ABN C7 H9 N c1ccc(cc1)....
165 1O34 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
166 2ZDL - 45U C20 H28 N4 O3 [H]/N=C(/c....
167 1PPH Ki = 1.2 uM 0ZG C22 H28 N4 O3 S [H]/N=C(/c....
168 2G5N - 23M C16 H15 N3 [H]/N=C(c1....
169 1G3D Ki = 2.8 uM 108 C11 H15 N3 O3 C[C@@H](C(....
170 5MOO Kd = 48.5 mM WOT C6 H8 N c1ccc(cc1)....
171 1O2U Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
172 1O2R - CR9 C21 H23 F N4 O2 C[C@H]1CCC....
173 3QK1 - BEN C7 H8 N2 [H]/N=C(c1....
174 3T29 - BEN C7 H8 N2 [H]/N=C(c1....
175 1O2H Ki = 0.068 uM CR3 C20 H21 N3 O2 c1cc(c(c(c....
176 1QB9 Ki = 36 nM 806 C31 H31 N5 O [H]/N=C(/C....
177 2BLW - BEN C7 H8 N2 [H]/N=C(c1....
178 1O3B Ki = 0.074 uM 780 C20 H16 N4 O c1ccc(cc1)....
179 1O2Z Ki = 0.78 uM 312 C25 H20 N4 O6 COc1ccccc1....
180 1K1L Kd = 125 nM FD3 C24 H27 N5 O3 S [H]/N=C(/c....
181 1O2O Ki = 0.44 uM 950 C18 H19 F N4 O2 CC(C)COc1c....
182 1C1Q - BAI C16 H14 N6 c1ccc2c(c1....
183 1F0U Ki = 69 nM RPR C27 H30 N4 O3 C[C@H]([C@....
184 1C2G - BAH C17 H18 N8 O2 c1cc2c(cc1....
185 1O37 Ki = 0.15 uM 653 C22 H22 N5 O c1ccc(cc1)....
186 1O3F Ki = 0.011 uM 696 C21 H17 N3 O c1ccc(cc1)....
187 1JIR - AML C5 H13 N CCCCCN
188 1O2N Ki = 0.81 uM 762 C20 H15 Cl N4 O c1ccc(cc1)....
189 1O3O - 785 C15 H11 F3 N4 O2 c1cc2c(cc1....
190 1CE5 Ki = 18.4 uM BEN C7 H8 N2 [H]/N=C(c1....
191 5MNB Kd = 3.3 mM 2AP C5 H7 N2 c1cc[nH+]c....
192 5LH8 - 6WH C31 H38 N6 O3 COc1cc(ccc....
193 2ZHD - 12U C22 H33 N5 O2 [H]/N=C(/c....
194 1O2J Ki = 0.12 uM 656 C18 H20 N4 O2 CC(C)COc1c....
195 1AQ7 ic50 = 0.9 uM 34H DIL XPR AG2 n/a n/a
196 1O3K Ki = 0.17 uM 334 C15 H13 Br N4 O Cc1cc(c(c(....
197 2G5V - 22M C16 H15 N3 [H]/N=C(c1....
198 1Y5U Kd = 0.22 uM TL4 C20 H22 N4 O4 c1cc(cc(c1....
199 1J8A - BEN C7 H8 N2 [H]/N=C(c1....
200 1QB1 Ki = 170 nM 974 C28 H27 F2 N6 O5 Cn1ccnc1c2....
201 1O2W Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
202 1XUF Ki = 0.09 uM BAZ C17 H16 N8 Zn [H]/N=C(c1....
203 1QBN Ki = 1400 nM 688 C22 H17 N5 O5 c1cc(cc(c1....
204 1O33 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
205 1V2O Ki = 18.45 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
206 1C1N - BAM C7 H9 N2 c1ccc(cc1)....
207 1UTN Kd = 0.321 mM ABN C7 H9 N c1ccc(cc1)....
208 1BIT - BEN C7 H8 N2 [H]/N=C(c1....
209 1HJ8 - BAM C7 H9 N2 c1ccc(cc1)....
210 1UTL Kd = 3.412 mM PRA C9 H14 N c1ccc(cc1)....
211 2TBS - BEN C7 H8 N2 [H]/N=C(c1....
212 2ZPQ - BEN C7 H8 N2 [H]/N=C(c1....
213 1UTJ Kd = 0.144 mM ABN C7 H9 N c1ccc(cc1)....
214 1UTM Kd = 0.971 mM PEA C8 H12 N c1ccc(cc1)....
215 1MBQ - BEN C7 H8 N2 [H]/N=C(c1....
216 2ZPS - BEN C7 H8 N2 [H]/N=C(c1....
217 2ZPR - BEN C7 H8 N2 [H]/N=C(c1....
218 1ANE - BEN C7 H8 N2 [H]/N=C(c1....
219 1J16 Ki = 143 uM BEN C7 H8 N2 [H]/N=C(c1....
220 1J14 Ki = 32.2 uM BEN C7 H8 N2 [H]/N=C(c1....
221 1BRA Ki = 15000 uM BEN C7 H8 N2 [H]/N=C(c1....
222 1J15 Ki = 143 uM BEN C7 H8 N2 [H]/N=C(c1....
223 1TRM - BEN C7 H8 N2 [H]/N=C(c1....
224 1J17 Ki = 6.05 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
225 1ANC - BEN C7 H8 N2 [H]/N=C(c1....
226 1QL9 Ki = 4.45 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
227 1DPO - BEN C7 H8 N2 [H]/N=C(c1....
228 1AND - BEN C7 H8 N2 [H]/N=C(c1....
229 1H4W Ki = 22 uM BEN C7 H8 N2 [H]/N=C(c1....
230 5TP0 Ki = 3.66 uM BRN C14 H15 N7 c1cc(ccc1C....
231 1V6D - PRO ASP AIB LEU AIB LEU ALA TBF NME n/a n/a
232 1YF4 Ki = 5 nM CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 n/a n/a
233 1S6H - 4BZ C8 H10 N2 O [H]/N=C(c1....
234 1S83 - 4HA C4 H12 N O C(CCO)C[NH....
235 1S5S - PG3 C4 H12 N3 O C(CNC(=[NH....
236 1A0J - BEN C7 H8 N2 [H]/N=C(c1....
50% Homology Family (374)
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 1Y5A Ki = 1.33 uM TL2 C20 H22 N4 O4 [H]/N=C(c1....
7 2AYW - ONO C28 H31 N5 O6 CC(C)(C)[C....
8 1Y3Y Ki = 2300 nM UIR C27 H30 N4 O3 c1cc(ccc1[....
9 3PTB - BEN C7 H8 N2 [H]/N=C(c1....
10 5FXL - BEN C7 H8 N2 [H]/N=C(c1....
11 1O2I Ki = 0.052 uM 655 C19 H20 N4 O2 c1cc(c(c(c....
12 1GI6 Ki = 4 uM 124 C15 H14 N3 O c1ccc(c(c1....
13 5MON Kd = 3.3 mM 2AP C5 H7 N2 c1cc[nH+]c....
14 1O3D Ki = 0.074 uM 780 C20 H16 N4 O c1ccc(cc1)....
15 5F6M - BEN C7 H8 N2 [H]/N=C(c1....
16 1Y59 Ki = 1.19 uM TL1 C20 H22 N4 O4 c1cc(cc(c1....
17 1O39 Ki = 0.074 uM 780 C20 H16 N4 O c1ccc(cc1)....
18 1QL7 Ki = 13.4 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
19 2ZDM - 46U C21 H30 N4 O3 [H]/N=C(/c....
20 3NK8 - JKZ C9 H8 F3 N O C1CC2=C(C1....
21 1C2I - BAK C17 H16 N8 O c1cc2c(cc1....
22 1C2E - BAK C17 H16 N8 O c1cc2c(cc1....
23 1G3C Ki = 1.6 uM 109 FE 109 n/a n/a
24 1YP9 Ki = 7700 nM UIZ C31 H32 N4 O3 [H]/N=C(/c....
25 1V2L Ki = 51 uM BEN C7 H8 N2 [H]/N=C(c1....
26 1Y3X Ki = 7315 nM UIB C26 H32 N4 O3 CC[C@@H]1[....
27 1OYQ Ki = 110 nM T87 C29 H31 N7 O3 [H]/N=C(/c....
28 1XUG Ki = 0.09 uM BAB C17 H19 N8 c1cc2c(cc1....
29 3AAU Ki = 9 uM GZC CU n/a n/a
30 1C5S Ki = 1 uM ESX C9 H9 N2 S c1ccc2c(c1....
31 1V2N Ki = 1.25 uM BBA C23 H28 N4 O c1cc(ccc1C....
32 1XUH - BAO C17 H14 N8 O c1cc2c(cc1....
33 2G8T - MI2 C16 H15 N3 [H]/N=C(c1....
34 2BY8 - BAM C7 H9 N2 c1ccc(cc1)....
35 5MN1 Kd = 3.3 mM 2AP C5 H7 N2 c1cc[nH+]c....
36 1XUK Ki = 19 uM BAB C17 H19 N8 c1cc2c(cc1....
37 1V2J Ki = 566 uM BEN C7 H8 N2 [H]/N=C(c1....
38 5EG4 Ki = 21 nM 5N7 C42 H56 N10 O6 S [H]/N=C(c1....
39 1K1N Kd = 153 nM CCR C29 H39 N5 O7 S Cc1cc(c(c(....
40 1V2M Ki = 51 uM BEN C7 H8 N2 [H]/N=C(c1....
41 1C1T - BAB C17 H19 N8 c1cc2c(cc1....
42 1G3E Ki = 4.2 uM 109 C11 H15 N3 O3 C[C@@H](C(....
43 2FX6 Ki = 200 uM 270 C7 H7 N3 C1=CC2=NC(....
44 2ZQ2 Kd = 276 nM 13U C23 H35 N5 O2 [H]/N=C(/c....
45 1MTW - DX9 C26 H28 N4 O3 [H]/N=C(C)....
46 1QA0 - 270 C7 H7 N3 C1=CC2=NC(....
47 1F0T Ki = 1000 nM PR1 C19 H19 N5 O4 S2 c1cc2c(cc(....
48 1O3E Ki = 0.011 uM 696 C21 H17 N3 O c1ccc(cc1)....
49 1AZ8 - IN4 C20 H24 N4 O2 [H]/N=C(c1....
50 1Y3W Ki = 1680 nM UIP C26 H30 N4 O3 CC[C@@H]1[....
51 2BY9 - BAM C7 H9 N2 c1ccc(cc1)....
52 1QB6 Ki = 870 nM 623 C20 H18 F2 N5 O2 [H]/N=C(/c....
53 1O3N - 785 C15 H11 F3 N4 O2 c1cc2c(cc1....
54 3GY3 Kd = 2.36 uM PNT C19 H24 N4 O2 c1cc(ccc1C....
55 3NKK ic50 = 8.6 uM JLZ C8 H9 F N2 [H]/N=C(/c....
56 3GY4 Kd = 8 uM PBZ C7 H10 N3 c1cc(ccc1C....
57 1TNL Ki = 13.3 mM TPA C9 H12 N c1ccc(cc1)....
58 1C2K - ABI C8 H9 N4 c1cc2c(cc1....
59 1V2K Ki = 0.65 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
60 1O3J Ki = 0.17 uM 334 C15 H13 Br N4 O Cc1cc(c(c(....
61 2BZA Ki = 1.58 mM ABN C7 H9 N c1ccc(cc1)....
62 2ZDK - 50U C22 H32 N4 O2 [H]/N=C(/c....
63 1C5P Ki = 21 uM BAM C7 H9 N2 c1ccc(cc1)....
64 1K1M Kd = 40 nM FD4 C26 H29 N5 O4 S CC(=O)N1CC....
65 1MTS - BX3 C27 H30 N4 O3 CC(=N)N1CC....
66 1UTO Kd = 5.32 mM PEA C8 H12 N c1ccc(cc1)....
67 3AAS Kd = 31 uM GUS C11 H14 N4 O3 [H]/N=C(N)....
68 1TNK Ki = 32.5 mM PRA C9 H14 N c1ccc(cc1)....
69 3GY7 Kd = 30 uM BEN C7 H8 N2 [H]/N=C(c1....
70 1O30 Ki = 0.17 uM 693 C24 H17 F N4 O5 c1ccc(c(c1....
71 2BY6 - BAM C7 H9 N2 c1ccc(cc1)....
72 2AGG - SIN ALA ALA PRO LYS n/a n/a
73 3GY5 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
74 1S0R - BEN C7 H8 N2 [H]/N=C(c1....
75 1C5Q Ki = 0.44 uM ESI C9 H8 I N2 S c1cc2c(cc(....
76 3T25 - BEN C7 H8 N2 [H]/N=C(c1....
77 1GHZ Ki = 16 uM 120 C13 H12 N5 O c1cc2c(cc1....
78 1C5U - ESP C8 H8 N3 S c1cc2cc(sc....
79 1N6X - ABN C7 H9 N c1ccc(cc1)....
80 1O2V Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
81 1V2Q Ki = 73.62 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
82 1TNG Ki = 1.17 mM AMC C7 H16 N C1CCC(CC1)....
83 3T26 - BEN C7 H8 N2 [H]/N=C(c1....
84 4YTA - BEN C7 H8 N2 [H]/N=C(c1....
85 1GI4 Ki = 0.065 uM 122 C14 H13 N4 O c1ccc(c(c1....
86 1BTY - BEN C7 H8 N2 [H]/N=C(c1....
87 1K1P - MEL C22 H31 N5 O4 c1cc(ccc1C....
88 1V2T Ki = 19.56 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
89 1O3G Ki = 0.011 uM 696 C21 H17 N3 O c1ccc(cc1)....
90 2TIO - BEN C7 H8 N2 [H]/N=C(c1....
91 1C2D Ki = 0.0052 uM BAK C17 H16 N8 O c1cc2c(cc1....
92 1C1R Ki = 0.0235 uM BAI C16 H14 N6 c1ccc2c(c1....
93 1C2H - BAK C17 H16 N8 O c1cc2c(cc1....
94 1O36 Ki = 1.1 uM 607 C24 H19 N5 O5 c1ccc(c(c1....
95 2BY7 - BAM C7 H9 N2 c1ccc(cc1)....
96 3GY8 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
97 5T3H - BEN C7 H8 N2 [H]/N=C(c1....
98 3ITI ic50 = 0.27 uM BRV C8 H4 Br3 N O4 c1(c(c(c(c....
99 2ZFS - 12U C22 H33 N5 O2 [H]/N=C(/c....
100 3GY6 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
101 1O3L - 678 C17 H13 Br N3 O3 c1cc2c(cc1....
102 1BJU Ki = 6.2 uM GP6 C14 H13 Cl N4 O [H]/N=C(c1....
103 1XUJ Ki < 1 nM BOZ C17 H18 N8 O Zn c1cc2c(cc1....
104 1TX7 Ki = 25 uM 4CM C8 H11 N2 O2 P C[P@](=O)(....
105 3M35 - M35 C25 H20 F4 N4 O3 S CS(=O)(=O)....
106 1MTU - BX3 C27 H30 N4 O3 CC(=N)N1CC....
107 1O32 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
108 3T27 - BEN C7 H8 N2 [H]/N=C(c1....
109 1O2Q Ki = 0.021 uM 991 C20 H20 Cl N3 O2 c1cc(c(c(c....
110 1K1J Kd = 28 nM FD2 C27 H30 N4 O5 S [H]/N=C(/c....
111 1C1S - BAB C17 H19 N8 c1cc2c(cc1....
112 1QBO Ki = 18 nM 711 C27 H31 N6 O Cc1[nH]c2c....
113 1V2R Ki = 278.96 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
114 1C5R - ESI C9 H8 I N2 S c1cc2c(cc(....
115 1K1O - IGN C21 H38 N6 O4 C1CCC(CC1)....
116 2ZFT - 10U C20 H29 N5 O2 c1cc(ccc1C....
117 1TIO - BAM C7 H9 N2 c1ccc(cc1)....
118 1V2U Ki = 427 uM BEN C7 H8 N2 [H]/N=C(c1....
119 1MTV - BX3 C27 H30 N4 O3 CC(=N)N1CC....
120 1Y5B Kd = 1.26 uM TL3 C20 H22 N4 O4 c1cc(ccc1C....
121 1G36 Ki = 67 nM R11 C25 H25 N7 [H]/N=C(/c....
122 1O2L - 762 C20 H15 Cl N4 O c1ccc(cc1)....
123 1TX8 Ki = 1800 uM AM4 C8 H10 N2 O2 S CS(=O)(=O)....
124 1GI1 Ki = 3.6 uM BMZ C14 H13 N4 O c1ccc(c(c1....
125 1V2W Ki = 97.79 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
126 1O3H Ki = 0.05 uM 907 C16 H14 Br N3 O Cc1cc(c(c(....
127 4NCY - BEN C7 H8 N2 [H]/N=C(c1....
128 1O35 - 802 C14 H11 F N4 O c1cc2c(cc1....
129 1TNI Ki = 0.1 mM PBN C10 H15 N c1ccc(cc1)....
130 1PPC Ki = 0.69 uM MID C27 H31 N5 O4 S [H]/N=C(/c....
131 1V2S Ki = 68 uM BEN C7 H8 N2 [H]/N=C(c1....
132 1LQE Ki = 1507 nM IMA C34 H36 N5 O2 C[N+](C)(C....
133 1O2S Ki = 3.4 uM CR4 C14 H12 N4 O c1ccc(c(c1....
134 1O3M - 785 C15 H11 F3 N4 O2 c1cc2c(cc1....
135 1O2X Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
136 1O38 Ki = 0.15 uM 653 C22 H22 N5 O c1ccc(cc1)....
137 1G3B Ki = 1.8 uM 108 C11 H15 N3 O3 C[C@@H](C(....
138 1BJV Ki = 13 uM GP8 C20 H18 N4 O2 c1ccc(cc1)....
139 1C1P - BAI C16 H14 N6 c1ccc2c(c1....
140 1C2J - BAK C17 H16 N8 O c1cc2c(cc1....
141 1C2F - BAH C17 H18 N8 O2 c1cc2c(cc1....
142 3LJJ Kd = 300 nM 10U C20 H29 N5 O2 c1cc(ccc1C....
143 1O3I Ki = 0.05 uM 907 C16 H14 Br N3 O Cc1cc(c(c(....
144 1Y3V Ki = 2300 nM UIR C27 H30 N4 O3 c1cc(ccc1[....
145 1UTP Kd = 36 mM PBN C10 H15 N c1ccc(cc1)....
146 2BLV - BEN C7 H8 N2 [H]/N=C(c1....
147 1TNJ Ki = 11 mM PEA C8 H12 N c1ccc(cc1)....
148 3GY2 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
149 1O2P - 972 C18 H19 Cl N4 O2 CC(C)COc1c....
150 1K1I Kd = 264 nM FD1 C26 H28 N4 O5 S [H]/N=C(c1....
151 1GJ6 Ki = 0.23 uM 132 C21 H17 Cl N3 O c1ccc(cc1)....
152 3LJO Kd = 239 nM 11U C21 H31 N5 O2 [H]/N=C(/c....
153 1O2Y Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
154 1O31 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
155 2BY5 - BAM C7 H9 N2 c1ccc(cc1)....
156 1XUI - BAO C17 H14 N8 O c1cc2c(cc1....
157 1C5T Ki = 80 uM ESP C8 H8 N3 S c1cc2cc(sc....
158 1EB2 Ki = 16 nM BPO C28 H28 N4 O3 [H]/N=C(c1....
159 1O2K Ki = 0.12 uM 656 C18 H20 N4 O2 CC(C)COc1c....
160 5LGO - 6VZ C27 H36 N6 O4 CNC(=O)[C@....
161 1GI0 - BMZ C14 H13 N4 O c1ccc(c(c1....
162 1V2P Ki = 18.45 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
163 1TPS ic50 = 10 nM OSL DLE THR ARG GLU LEU YNM VAL n/a n/a
164 1N6Y - ABN C7 H9 N c1ccc(cc1)....
165 1O34 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
166 2ZDL - 45U C20 H28 N4 O3 [H]/N=C(/c....
167 1PPH Ki = 1.2 uM 0ZG C22 H28 N4 O3 S [H]/N=C(/c....
168 2G5N - 23M C16 H15 N3 [H]/N=C(c1....
169 1G3D Ki = 2.8 uM 108 C11 H15 N3 O3 C[C@@H](C(....
170 5MOO Kd = 48.5 mM WOT C6 H8 N c1ccc(cc1)....
171 1O2U Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
172 1O2R - CR9 C21 H23 F N4 O2 C[C@H]1CCC....
173 3QK1 - BEN C7 H8 N2 [H]/N=C(c1....
174 3T29 - BEN C7 H8 N2 [H]/N=C(c1....
175 1O2H Ki = 0.068 uM CR3 C20 H21 N3 O2 c1cc(c(c(c....
176 1QB9 Ki = 36 nM 806 C31 H31 N5 O [H]/N=C(/C....
177 2BLW - BEN C7 H8 N2 [H]/N=C(c1....
178 1O3B Ki = 0.074 uM 780 C20 H16 N4 O c1ccc(cc1)....
179 1O2Z Ki = 0.78 uM 312 C25 H20 N4 O6 COc1ccccc1....
180 1K1L Kd = 125 nM FD3 C24 H27 N5 O3 S [H]/N=C(/c....
181 1O2O Ki = 0.44 uM 950 C18 H19 F N4 O2 CC(C)COc1c....
182 1C1Q - BAI C16 H14 N6 c1ccc2c(c1....
183 1F0U Ki = 69 nM RPR C27 H30 N4 O3 C[C@H]([C@....
184 1C2G - BAH C17 H18 N8 O2 c1cc2c(cc1....
185 1O37 Ki = 0.15 uM 653 C22 H22 N5 O c1ccc(cc1)....
186 1O3F Ki = 0.011 uM 696 C21 H17 N3 O c1ccc(cc1)....
187 1JIR - AML C5 H13 N CCCCCN
188 1O2N Ki = 0.81 uM 762 C20 H15 Cl N4 O c1ccc(cc1)....
189 1O3O - 785 C15 H11 F3 N4 O2 c1cc2c(cc1....
190 1CE5 Ki = 18.4 uM BEN C7 H8 N2 [H]/N=C(c1....
191 5MNB Kd = 3.3 mM 2AP C5 H7 N2 c1cc[nH+]c....
192 5LH8 - 6WH C31 H38 N6 O3 COc1cc(ccc....
193 2ZHD - 12U C22 H33 N5 O2 [H]/N=C(/c....
194 1O2J Ki = 0.12 uM 656 C18 H20 N4 O2 CC(C)COc1c....
195 1AQ7 ic50 = 0.9 uM 34H DIL XPR AG2 n/a n/a
196 1O3K Ki = 0.17 uM 334 C15 H13 Br N4 O Cc1cc(c(c(....
197 2G5V - 22M C16 H15 N3 [H]/N=C(c1....
198 1Y5U Kd = 0.22 uM TL4 C20 H22 N4 O4 c1cc(cc(c1....
199 1J8A - BEN C7 H8 N2 [H]/N=C(c1....
200 1QB1 Ki = 170 nM 974 C28 H27 F2 N6 O5 Cn1ccnc1c2....
201 1O2W Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
202 1XUF Ki = 0.09 uM BAZ C17 H16 N8 Zn [H]/N=C(c1....
203 1QBN Ki = 1400 nM 688 C22 H17 N5 O5 c1cc(cc(c1....
204 1O33 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
205 1V2O Ki = 18.45 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
206 1C1N - BAM C7 H9 N2 c1ccc(cc1)....
207 1UTN Kd = 0.321 mM ABN C7 H9 N c1ccc(cc1)....
208 4NA8 Ki = 1.5 nM 1T6 C31 H28 N4 O3 [H]/N=C(/c....
209 5WB6 Ki = 0.02 nM 9ZM C31 H26 Cl F N10 O4 COC(=O)Nc1....
210 5Q0H Ki = 12 nM 9F1 C27 H26 Cl F2 N5 O4 Cc1cc(c(c(....
211 5TKT Ki = 5.2 nM 7DS C28 H26 Cl N9 O4 COC(=O)Nc1....
212 4CRG - J4X C22 H18 N6 O [H]/N=C(c1....
213 5EXL Ki = 3.7 nM 5SS C28 H31 N5 O2 c1ccc(cc1)....
214 5E2O Ki = 2 nM 5JM C26 H21 Cl N6 O4 c1ccc(cc1)....
215 4CRB Ki = 0.0022 uM 7P0 C28 H24 Cl N7 O4 c1ccc(cc1)....
216 5TKS Ki = 68 nM 7DL C29 H30 Cl2 N8 O3 COC(=O)Nc1....
217 5Q0E Ki = 0.69 nM 9FD C29 H30 Cl N9 O4 C[C@H]1CCC....
218 4CRE - MVN C10 H8 Cl N O CC1=CC(=O)....
219 4CRA Ki = 0.06 uM XJ8 C29 H25 N5 O4 c1ccc(cc1)....
220 1ZHR - BEN C7 H8 N2 [H]/N=C(c1....
221 5E2P Ki = 1.6 nM 7P0 C28 H24 Cl N7 O4 c1ccc(cc1)....
222 3BG8 - BEN C7 H8 N2 [H]/N=C(c1....
223 4X6P Ki = 5 nM 3YU C28 H23 Cl N10 O c1ccc(cc1)....
224 5Q0D Ki = 1 nM 9EY C27 H26 Cl N9 O4 COC(=O)Nc1....
225 4X6O Ki = 1.9 nM 3Y4 C29 H26 Cl2 N8 O3 COC(=O)Nc1....
226 5EXN Ki = 23 nM 5SU C31 H26 Cl N7 O3 COC(=O)Nc1....
227 4CR9 Ki = 80 uM OTW C10 H11 N3 Cc1cc(nc2c....
228 4CRC Ki = 0.0019 uM OTM C26 H21 Cl N10 O2 c1ccc(cc1)....
229 1ZHM - BEN C7 H8 N2 [H]/N=C(c1....
230 5EXM Ki = 6.3 nM 5ST C29 H34 N4 O3 COC(=O)Nc1....
231 4TY7 Ki = 0.3 nM 39F C26 H30 Cl N7 O c1ccc(cc1)....
232 4CRF Ki = 0.0005 uM R9B C29 H23 Cl N4 O5 c1ccc(cc1)....
233 4X6M Ki = 5.8 nM 3Y3 C27 H26 Cl2 N8 O c1ccc(cc1)....
234 4CR5 Ki = 70 uM 0TU C9 H6 Cl N O c1cc2c(cc1....
235 4CRD Ki = 0.08 uM OTJ C22 H22 Cl2 N8 O3 COC(=O)Nc1....
236 5NB6 ic50 = 0.5 uM 8S2 C22 H21 F3 N6 O4 c1ccc2c(c1....
237 5NAW ic50 = 0.05 uM 8RZ C23 H20 F3 N5 O4 c1ccc2c(c1....
238 5MT0 Kd = 500 uM QJS C19 H15 F N2 O3 c1ccc(cc1)....
239 5NAR ic50 = 0.5 uM 8RW C22 H20 F3 N5 O4 c1ccc2c(c1....
240 5FBE ic50 = 14 uM 5W5 C22 H22 F3 N3 O5 COC(=O)c1c....
241 5FBI Kd = 1600 uM 5WD C17 H14 N2 O4 c1cc(cc(c1....
242 5FCK ic50 = 0.03 uM 5WC C23 H22 Cl F N6 O3 C[C@H](c1c....
243 5NB7 ic50 = 0.006 uM 8NQ C21 H19 Br N6 O3 c1ccc2c(c1....
244 5MT4 Kd = 500 uM M7O C15 H14 N2 O3 c1ccc(cc1)....
245 5NBA ic50 = 0.05 uM 8S5 C22 H19 F4 N5 O4 c1ccc2c(c1....
246 1ELC - 0Z3 C26 H34 F3 N4 O3 CC(C)c1ccc....
247 1ELD Ki = 0.2 uM 0Z0 C21 H19 F6 N3 O3 NULL
248 7EST - 0Z2 C18 H21 F6 N3 O3 CC(C)C[C@@....
249 2BD4 - TYR PRO PHE VAL GLU PRO ILE LYS n/a n/a
250 1ELB Ki = 70 nM 0Z4 C23 H36 F3 N4 O3 CC(C)C[C@@....
251 1ELE Ki = 0.14 uM 0QN C17 H19 F6 N3 O3 NULL
252 4GVU ic50 = 30 nM 6NA GLN THR DBU GLJ PHE YNM VAL n/a n/a
253 1NES - ACE ALA PRO ALA n/a n/a
254 2BDB - ALA ALA n/a n/a
255 1BMA Ki = 26 uM 0QH C27 H36 F3 N4 O3 NULL
256 2EST - 2Z5 C18 H23 F6 N4 O3 NULL
257 1ELA Ki = 0.44 uM 0Z1 C22 H32 F3 N4 O3 CC(C)c1ccc....
258 1QR3 ic50 = 0.26 uM ALQ CIR THR DBU GLJ PHE TYJ VAL n/a n/a
259 1BIT - BEN C7 H8 N2 [H]/N=C(c1....
260 1HJ8 - BAM C7 H9 N2 c1ccc(cc1)....
261 1UTL Kd = 3.412 mM PRA C9 H14 N c1ccc(cc1)....
262 2TBS - BEN C7 H8 N2 [H]/N=C(c1....
263 2ZPQ - BEN C7 H8 N2 [H]/N=C(c1....
264 1UTJ Kd = 0.144 mM ABN C7 H9 N c1ccc(cc1)....
265 1UTM Kd = 0.971 mM PEA C8 H12 N c1ccc(cc1)....
266 1MBQ - BEN C7 H8 N2 [H]/N=C(c1....
267 2ZPS - BEN C7 H8 N2 [H]/N=C(c1....
268 2ZPR - BEN C7 H8 N2 [H]/N=C(c1....
269 1L2E - BEN C7 H8 N2 [H]/N=C(c1....
270 3VFE - 0HL C26 H26 N4 O4 S3 [H]/N=C(c1....
271 1LO6 - BEN C7 H8 N2 [H]/N=C(c1....
272 4D8N ic50 = 1.8 uM 0HM C24 H24 N5 O2 c1ccc(cc1)....
273 3P8G - BEN C7 H8 N2 [H]/N=C(c1....
274 1EAX - BEN C7 H8 N2 [H]/N=C(c1....
275 2GV6 Ki = 0.046 uM 730 C28 H35 N7 O3 S [H]/N=C(c1....
276 4R0I Ki = 0.3 uM 3KM C27 H33 N5 O4 S [H]/N=C(c1....
277 4O97 Ki = 3 nM NTX C29 H34 N6 O3 [H]/N=C(N)....
278 2GV7 Ki = 0.014 uM 672 C36 H54 N8 O4 S [H]/N=C(c1....
279 4O9V Ki = 10 nM NT4 C27 H30 N6 O3 [H]/N=C(N)....
280 1IAU Ki = 80 nM ACE ILE GLU PRO ASJ n/a n/a
281 1ANE - BEN C7 H8 N2 [H]/N=C(c1....
282 1J16 Ki = 143 uM BEN C7 H8 N2 [H]/N=C(c1....
283 1J14 Ki = 32.2 uM BEN C7 H8 N2 [H]/N=C(c1....
284 1BRA Ki = 15000 uM BEN C7 H8 N2 [H]/N=C(c1....
285 1J15 Ki = 143 uM BEN C7 H8 N2 [H]/N=C(c1....
286 1TRM - BEN C7 H8 N2 [H]/N=C(c1....
287 1J17 Ki = 6.05 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
288 1ANC - BEN C7 H8 N2 [H]/N=C(c1....
289 1QL9 Ki = 4.45 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
290 1DPO - BEN C7 H8 N2 [H]/N=C(c1....
291 1AND - BEN C7 H8 N2 [H]/N=C(c1....
292 1W0Z Ki = 21 nM SI1 C18 H29 N5 O5 S [H]/N=C(c1....
293 4ZHL Kd = 0.0147 uM CYS PRO ALA TYR SER ARG TYR ILE GLY CYS n/a n/a
294 2VIV ic50 = 520 nM VG2 C22 H28 Cl N3 O2 Cc1cc(cc(c....
295 1SC8 Ki = 36 nM 2IN C20 H25 N5 O5 S c1ccc(cc1)....
296 1OWE ic50 ~ 0.631 uM 675 C18 H15 N3 O [H]/N=C(/c....
297 4X1Q - CYS PRO ALA TYR SER ARG TYR LEU ASP CYS n/a n/a
298 2VIP ic50 = 5.2 uM L1R C18 H20 Cl2 N2 O3 CC(C)Oc1cc....
299 1SQT Ki = 0.63 uM UI3 C16 H16 N4 O3 S [H]/N=C(/c....
300 1W13 Ki = 2 nM SM1 C21 H28 N6 O5 S [H]/N=C(/N....
301 1OWH Ki ~ 40 nM 239 C19 H18 N4 O [H]/N=C(/c....
302 1EJN Ki = 2.4 uM AGB C19 H27 N5 O [H]/N=C(/N....
303 4ZHM Kd = 0.00081 uM MRZ CYS PRO ALA TYR SER ALA TYR ILE GLY CYS n/a n/a
304 2VIN ic50 > 1 mM 505 C11 H17 N O Cc1cccc(c1....
305 4X0W - MRZ CYS PRO ALA TYR SER DAL TYR LEU ASP CYS n/a n/a
306 1U6Q - 745 C20 H18 N2 [H]/N=C(/c....
307 2VIQ ic50 = 1.3 uM D55 C21 H28 N2 O4 CCOc1ccc(c....
308 4X1P - CYS PRO ALA TYR SER DAL TYR LEU ASP CYS MRZ n/a n/a
309 1VJ9 Ki = 0.028 uM 5IN C28 H33 N5 O6 S c1ccc(cc1)....
310 1F5K Ki = 180 uM BAM C7 H9 N2 c1ccc(cc1)....
311 1OWD ic50 ~ 6.3 nM 497 C23 H24 N4 O CC[C@H]1CN....
312 2VNT Ki = 9.9 nM QGG C15 H16 Cl N5 O4 S c1cc2c(cc1....
313 2VIO ic50 = 40 uM L1O C9 H9 Cl2 N O3 c1c(cc(c(c....
314 1F5L Ki = 5.3 uM AMR C6 H8 Cl N7 O c1(c(nc(c(....
315 2R2W Ki = 34 uM 4PG C15 H15 N3 O [H]/N=C(/N....
316 2VIW ic50 = 72 nM D56 C24 H32 Cl N3 O3 CCOc1c(cc(....
317 1W11 Ki = 6 nM SK1 C21 H27 N5 O5 S [H]/N=C(c1....
318 1SQA Ki = 0.00062 uM UI1 C23 H21 N7 O c1cnc(nc1)....
319 1VJA Ki = 0.02 uM 7IN C21 H27 N5 O6 S c1ccc(cc1)....
320 1SQO Ki ~ 0.035 uM UI2 C15 H13 N5 c1cc2ccc(c....
321 1GDN - GLY ALA LYS n/a n/a
322 1FY5 - GLY ALA LYS n/a n/a
323 1FY4 - GLY ALA ARG n/a n/a
324 1PQ8 - GLY GLY ARG n/a n/a
325 1FN8 - GLY ALA ARG n/a n/a
326 1PQ7 - ARG C6 H15 N4 O2 C(C[C@@H](....
327 1PQ5 - ARG C6 H15 N4 O2 C(C[C@@H](....
328 1H4W Ki = 22 uM BEN C7 H8 N2 [H]/N=C(c1....
329 5TP0 Ki = 3.66 uM BRN C14 H15 N7 c1cc(ccc1C....
330 1T32 Ki = 38 nM OHH C40 H35 N2 O6 P CN(C1CCN(C....
331 4K60 ic50 = 570 uM 1P8 C8 H6 Br N O c1cc2c(cc1....
332 1T31 Ki = 2.3 nM OHH C40 H35 N2 O6 P CN(C1CCN(C....
333 4K5Z - 1P7 C8 H6 Cl N O c1cc2c(cc1....
334 3N7O Ki = 1.6 nM N7O C19 H15 Cl F2 N O3 P S C[P@@](=O)....
335 3S0N ic50 = 180 nM 0BB C21 H20 N2 O3 S Cc1cccc2c1....
336 4K2Y ic50 = 470 uM ES2 C8 H6 Cl N O c1cc2c(cc1....
337 4K69 ic50 = 0.04 uM 1P9 C22 H22 Br N3 O4 CCC[C@@H](....
338 5FAH ic50 = 0.7 uM 5VT C26 H29 N3 O3 COc1ccc(cc....
339 1OSS Ki = 16.4 uM BEN C7 H8 N2 [H]/N=C(c1....
340 3BEU - BEN C7 H8 N2 [H]/N=C(c1....
341 1V6D - PRO ASP AIB LEU AIB LEU ALA TBF NME n/a n/a
342 1YF4 Ki = 5 nM CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 n/a n/a
343 1S6H - 4BZ C8 H10 N2 O [H]/N=C(c1....
344 1S83 - 4HA C4 H12 N O C(CCO)C[NH....
345 1S5S - PG3 C4 H12 N3 O C(CNC(=[NH....
346 5A09 ic50 = 3.5 nM JJD C23 H18 F3 N3 O4 CC1=C([C@H....
347 5A8X ic50 = 6.5 nM IUY C24 H20 F3 N4 O2 CCOC(=O)C1....
348 5ABW ic50 = 17 nM WQQ C26 H24 Cl N3 O5 S Cc1c(c(on1....
349 5A8Y ic50 = 0.17 nM VBM C23 H16 F3 N7 O2 CC1=C([C@H....
350 5A0B ic50 = 5 nM JJX C29 H29 F3 N6 O2 CC1=C([C@H....
351 5A8Z ic50 = 28 nM IUL C21 H16 F3 N5 O2 CN1CC2=C([....
352 3Q77 ic50 = 6 nM 2HY C22 H18 F3 N3 O4 CC1=C([C@H....
353 5A0C ic50 = 0.54 nM JJV C21 H15 F3 N4 O3 S CC1=C([C@H....
354 5A0A Ki = 15 nM JJS C20 H15 F3 N4 O2 CC1=C([C@H....
355 2AIQ - BEN C7 H8 N2 [H]/N=C(c1....
356 2OQ5 - BEN C7 H8 N2 [H]/N=C(c1....
357 5F03 - 5TA C24 H20 Cl N3 O3 c1cc(cc(c1....
358 2ZA5 ic50 = 3.6 nM 2FF C26 H24 N2 O3 c1ccc(cc1)....
359 2FPZ Ki = 110 uM 270 C7 H7 N3 C1=CC2=NC(....
360 2BM2 Ki = 15 nM PM2 C26 H29 N3 O c1ccc(cc1)....
361 3V7T Ki = 62 nM 0GX C23 H28 Br F N2 O2 S CCCOc1c(c(....
362 2ZEB - 11M C23 H24 N2 O2 S2 CSc1c2cccc....
363 4A6L Ki = 10 nM P43 C25 H23 F N2 O2 c1ccc(c(c1....
364 2ZEC - 11N C22 H24 N2 O2 c1ccc(cc1)....
365 4NFE - BEN C7 H8 N2 [H]/N=C(c1....
366 2ANW - BAM C7 H9 N2 c1ccc(cc1)....
367 2ANY - BAM C7 H9 N2 c1ccc(cc1)....
368 5TZ9 ic50 = 2.4 nM 7SD C23 H25 N7 O Cc1cc(nc(c....
369 5TJX - GBT C29 H33 N7 O3 Cc1c2c(cc(....
370 1A0J - BEN C7 H8 N2 [H]/N=C(c1....
371 2ZGJ - SER SER GLY LYS VAL PRO LEU SER n/a n/a
372 2ZGH - SER SER GLY LYS VAL PRO LEU n/a n/a
373 2BDG - PBZ C7 H10 N3 c1cc(ccc1C....
374 3TJV - PRO THR SER TYR ALA GLY ASP ASP SER GLY n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BEN; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BEN 1 1
2 BAM 0.52 0.941176
3 NTN 0.481481 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1A0J; Ligand: BEN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1a0j.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1A0J; Ligand: BEN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1a0j.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1A0J; Ligand: BEN; Similar sites found: 30
This union binding pocket(no: 3) in the query (biounit: 1a0j.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4QJL COA 0.02301 0.41403 2.24215
2 1TLL FMN 0.036 0.40029 3.13901
3 2HNK SAH 0.02514 0.40492 3.34728
4 4GOJ GNP 0.01146 0.42352 3.75
5 1GUZ NAD 0.03131 0.40886 4.03587
6 4ASE AV9 0.03409 0.40622 4.03587
7 2X61 CH 0.01856 0.40539 4.03587
8 4B74 1LH 0.02608 0.40263 4.03587
9 3UYK 0CX 0.02631 0.41963 4.4843
10 4BAS GNP 0.01945 0.41097 4.52261
11 5M3E APR 0.03088 0.408 4.84848
12 1T57 FMN 0.02326 0.40819 4.85437
13 1A27 NAP 0.04788 0.40117 4.93274
14 3BC1 GNP 0.03221 0.40306 5.08475
15 1L5Y BEF 0.01132 0.40499 5.16129
16 1GV0 NAD 0.04504 0.40169 5.38117
17 1NB9 RBF 0.04247 0.4104 5.44218
18 1NB9 ADP 0.04247 0.4104 5.44218
19 1OFD FMN 0.03682 0.4116 5.8296
20 1OFD AKG 0.03384 0.4116 5.8296
21 1KYQ NAD 0.02228 0.40253 8.07175
22 2OUA AES 0.0006544 0.45051 9.04255
23 1AG9 FMN 0.008533 0.42662 9.14286
24 3B20 NAD 0.01118 0.43029 9.86547
25 4SGA ACE PRO ALA PRO PHE 0.003646 0.43787 9.94475
26 1P9P SAH 0.01074 0.4255 10.3139
27 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.001871 0.47233 11.6592
28 4IF4 BEF 0.008084 0.41809 12.9808
29 1CZR FMN 0.01777 0.40945 17.7515
30 2D2I NAP 0.01333 0.42478 20
Pocket No.: 4; Query (leader) PDB : 1A0J; Ligand: BEN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1a0j.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1A0J; Ligand: BEN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1a0j.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1A0J; Ligand: BEN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1a0j.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1A0J; Ligand: BEN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1a0j.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1A0J; Ligand: BEN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1a0j.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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