Receptor
PDB id Resolution Class Description Source Keywords
1xug 1.5 Å EC: 3.4.21.4 TRYPSIN-BABIM-ZN+2, PH 8.2 BOS TAURUS COMPLEX TRYPSIN-ZN+2-SMALL MOLECULE LIGAND DESIGNED SMALL MOLECULE LIGAND WITH NANOMOLAR AFFINITY SERINE PROTEASE
Ref.: DESIGN OF POTENT SELECTIVE ZINC-MEDIATED SERINE PROTEASE INHIBITORS. NATURE V. 391 608 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data Chemaxon Viewer Molecular Weight (Da) Formula SMILES
BAB A:246;
Valid;
none;
Ki = 0.09 uM 335.386 C17 H19 N8 c1cc2...
CA A:247;
Part of Protein;
none;
submit data 40.078 Ca [Ca+2...
ZN A:409;
Part of Protein;
none;
submit data 65.409 Zn [Zn+2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XUJ 1.92 Å EC: 3.4.21.4 TRYPSIN-KETO-BABIM-ZN+2, PH 8.2 BOS TAURUS COMPLEX TRYPSIN-SULFATE-SMALL MOLECULE LIGAND DESIGNED SMALL MOLECULE LIGAND WITH MICROMOLAR AFFINITY SERINE PROTEASE
Ref.: DESIGN OF POTENT SELECTIVE ZINC-MEDIATED SERINE PROTEASE INHIBITORS. NATURE V. 391 608 1998
Members (195)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1V2V Ki = 427 uM BEN C7 H8 N2 [N+]=C(N)c....
2 2ZDN - 49U C21 H30 N4 O2 [H]/N=C(c1....
3 2ZQ1 - 11U C21 H31 N5 O2 [H]/N=C(/c....
4 2BY7 - BAM C7 H9 N2 c1ccc(cc1)....
5 3GY8 Kd = 1.8 uM BRN C14 H15 N7 N(=Nc1ccc(....
6 1TNH Ki = 0.43 mM FBA C7 H9 F N c1cc(ccc1C....
7 2BYA - BAM C7 H9 N2 c1ccc(cc1)....
8 3ITI ic50 = 0.27 uM BRV C8 H4 Br3 N O4 c1(c(c(c(c....
9 2ZFS - 12U C22 H33 N5 O2 [H]/N=C(/c....
10 1Y5A Ki = 1.33 uM TL2 C20 H22 N4 O4 [H]/N=C(c1....
11 3GY6 Kd = 1.8 uM BRN C14 H15 N7 N(=Nc1ccc(....
12 2AYW - ONO C28 H31 N5 O6 CC(C)(C)[C....
13 1Y3Y Ki = 2300 nM UIR C27 H30 N4 O3 c1cc(ccc1[....
14 1O3L - 678 C17 H13 Br N3 O3 c1cc2c(cc1....
15 1BJU Ki = 6.2 uM GP6 C14 H13 Cl N4 O [H]/N=C(c1....
16 3PTB - BEN C7 H8 N2 [N+]=C(N)c....
17 1XUJ Ki < 1 nM BOZ C17 H18 N8 O Zn c1cc2c(cc1....
18 1TX7 Ki = 25 uM 4CM C8 H11 N2 O2 P C[P@](=O)(....
19 1O2I Ki = 0.052 uM 655 C19 H20 N4 O2 c1cc(c(c(c....
20 1GI6 Ki = 4 uM 124 C15 H14 N3 O c1ccc(c(c1....
21 3M35 - M35 C25 H20 F4 N4 O3 S CS(=O)(=O)....
22 1MTU - BX3 C27 H30 N4 O3 CC(=N)N1CC....
23 1O3D Ki = 0.074 uM 780 C20 H16 N4 O c1ccc(cc1)....
24 1O32 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
25 3T27 - BEN C7 H8 N2 [N+]=C(N)c....
26 1O2Q Ki = 0.021 uM 991 C20 H20 Cl N3 O2 c1cc(c(c(c....
27 1Y59 Ki = 1.19 uM TL1 C20 H22 N4 O4 c1cc(cc(c1....
28 1O39 Ki = 0.074 uM 780 C20 H16 N4 O c1ccc(cc1)....
29 1K1J Kd = 28 nM FD2 C27 H30 N4 O5 S [H]/N=C(/c....
30 1QL7 Ki = 13.4 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
31 2ZDM - 46U C21 H30 N4 O3 [H]/N=C(/c....
32 1C1S - BAB C17 H19 N8 c1cc2c(cc1....
33 1QBO Ki = 18 nM 711 C27 H31 N6 O Cc1[nH]c2c....
34 3NK8 - JKZ C9 H8 F3 N O C1CC2=C(C1....
35 1C2I - BAK C17 H16 N8 O c1cc2c(cc1....
36 1C2E - BAK C17 H16 N8 O c1cc2c(cc1....
37 1G3C Ki = 1.6 uM 109 FE 109 n/a n/a
38 1V2R Ki = 278.96 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
39 1C5R - ESI C9 H8 I N2 S Ic1c2c(sc(....
40 1K1O - IGN C21 H38 N6 O4 C1CCC(CC1)....
41 1YP9 Ki = 7700 nM UIZ C31 H32 N4 O3 [H]/N=C(/c....
42 2ZFT - 10U C20 H29 N5 O2 c1cc(ccc1C....
43 1V2L Ki = 51 uM BEN C7 H8 N2 [N+]=C(N)c....
44 1Y3X Ki = 7315 nM UIB C26 H32 N4 O3 CC[C@@H]1[....
45 1TIO - BAM C7 H9 N2 c1ccc(cc1)....
46 1V2U Ki = 427 uM BEN C7 H8 N2 [N+]=C(N)c....
47 1OYQ Ki = 110 nM T87 C29 H31 N7 O3 [H]/N=C(/c....
48 1MTV - BX3 C27 H30 N4 O3 CC(=N)N1CC....
49 1XUG Ki = 0.09 uM BAB C17 H19 N8 c1cc2c(cc1....
50 1Y5B Kd = 1.26 uM TL3 C20 H22 N4 O4 c1cc(ccc1C....
51 1G36 Ki = 67 nM R11 C25 H25 N7 [H]/N=C(/c....
52 3AAU Ki = 9 uM GZC CU n/a n/a
53 1C5S Ki = 1 uM ESX C9 H9 N2 S c1ccc2c(c1....
54 1O2L - 762 C20 H15 Cl N4 O c1ccc(cc1)....
55 1TX8 Ki = 1800 uM AM4 C8 H10 N2 O2 S CS(=O)(=O)....
56 1V2N Ki = 1.25 uM BBA C23 H28 N4 O c1cc(ccc1C....
57 1XUH - BAO C17 H14 N8 O c1cc2c(cc1....
58 2G8T - MI2 C16 H15 N3 [H]/N=C(c1....
59 1GI1 Ki = 3.6 uM BMZ C14 H13 N4 O c1ccc(c(c1....
60 1V2W Ki = 97.79 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
61 1O3H Ki = 0.05 uM 907 C16 H14 Br N3 O Cc1cc(c(c(....
62 1O35 - 802 C14 H11 F N4 O c1cc2c(cc1....
63 1TNI Ki = 0.1 mM PBN C10 H15 N c1ccc(cc1)....
64 1PPC Ki = 0.69 uM MID C27 H31 N5 O4 S [S+2]([O-]....
65 2BY8 - BAM C7 H9 N2 c1ccc(cc1)....
66 1XUK Ki = 19 uM BAB C17 H19 N8 c1cc2c(cc1....
67 1V2S Ki = 68 uM BEN C7 H8 N2 [N+]=C(N)c....
68 1V2J Ki = 566 uM BEN C7 H8 N2 [N+]=C(N)c....
69 1LQE Ki = 1507 nM IMA C34 H36 N5 O2 C[N+](C)(C....
70 1O2S Ki = 3.4 uM CR4 C14 H12 N4 O c1ccc(c(c1....
71 1O3M - 785 C15 H11 F3 N4 O2 c1cc2c(cc1....
72 1O2X Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
73 1O38 Ki = 0.15 uM 653 C22 H22 N5 O c1ccc(cc1)....
74 1G3B Ki = 1.8 uM 108 C11 H15 N3 O3 C[C@@H](C(....
75 1BJV Ki = 13 uM GP8 C20 H18 N4 O2 c1ccc(cc1)....
76 1K1N Kd = 153 nM CCR C29 H39 N5 O7 S [S+2]([O-]....
77 1C1P - BAI C16 H14 N6 c1ccc2c(c1....
78 1V2M Ki = 51 uM BEN C7 H8 N2 [N+]=C(N)c....
79 1C2J - BAK C17 H16 N8 O c1cc2c(cc1....
80 1C1T - BAB C17 H19 N8 c1cc2c(cc1....
81 1C2F - BAH C17 H18 N8 O2 c1cc2c(cc1....
82 1G3E Ki = 4.2 uM 109 C11 H15 N3 O3 O=C([O-])C....
83 3LJJ Kd = 300 nM 10U C20 H29 N5 O2 c1cc(ccc1C....
84 1O3I Ki = 0.05 uM 907 C16 H14 Br N3 O Cc1cc(c(c(....
85 1Y3V Ki = 2300 nM UIR C27 H30 N4 O3 c1cc(ccc1[....
86 1UTP Kd = 36 mM PBN C10 H15 N c1ccc(cc1)....
87 2BLV - BEN C7 H8 N2 [N+]=C(N)c....
88 1TNJ Ki = 11 mM PEA C8 H12 N c1ccc(cc1)....
89 2FX6 Ki = 200 uM 270 C7 H7 N3 C1=CC2=NC(....
90 3GY2 Kd = 1.8 uM BRN C14 H15 N7 N(=Nc1ccc(....
91 2ZQ2 Kd = 276 nM 13U C23 H35 N5 O2 [H]/N=C(/c....
92 1MTW - DX9 C26 H28 N4 O3 [H]/N=C(C)....
93 1O2P - 972 C18 H19 Cl N4 O2 CC(C)COc1c....
94 1K1I Kd = 264 nM FD1 C26 H28 N4 O5 S [H]/N=C(c1....
95 1GJ6 Ki = 0.23 uM 132 C21 H17 Cl N3 O c1ccc(cc1)....
96 3LJO Kd = 239 nM 11U C21 H31 N5 O2 [H]/N=C(/c....
97 1QA0 - 270 C7 H7 N3 C1=CC2=NC(....
98 1F0T Ki = 1000 nM PR1 C19 H19 N5 O4 S2 c1cc2c(cc(....
99 1O2Y Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
100 1O31 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
101 2BY5 - BAM C7 H9 N2 c1ccc(cc1)....
102 1XUI - BAO C17 H14 N8 O c1cc2c(cc1....
103 1O3E Ki = 0.011 uM 696 C21 H17 N3 O c1ccc(cc1)....
104 1C5T Ki = 80 uM ESP C8 H8 N3 S c1cc2cc(sc....
105 1EB2 Ki = 16 nM BPO C28 H28 N4 O3 [H]/N=C(c1....
106 1AZ8 - IN4 C20 H24 N4 O2 [H]/N=C(c1....
107 1Y3W Ki = 1680 nM UIP C26 H30 N4 O3 CC[C@@H]1[....
108 1O2K Ki = 0.12 uM 656 C18 H20 N4 O2 CC(C)COc1c....
109 1GI0 - BMZ C14 H13 N4 O c1ccc(c(c1....
110 2BY9 - BAM C7 H9 N2 c1ccc(cc1)....
111 1V2P Ki = 18.45 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
112 1QB6 Ki = 870 nM 623 C20 H18 F2 N5 O2 [H]/N=C(/c....
113 1O3N - 785 C15 H11 F3 N4 O2 c1cc2c(cc1....
114 3GY3 Kd = 2.36 uM PNT C19 H24 N4 O2 O(c1ccc(C(....
115 1TPS ic50 = 10 nM OSL DLE THR ARG GLU LEU YNM VAL n/a n/a
116 3NKK ic50 = 8.6 uM JLZ C8 H9 F N2 [H]/N=C(/c....
117 1N6Y - ABN C7 H9 N c1ccc(cc1)....
118 1O34 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
119 2ZDL - 45U C20 H28 N4 O3 [H]/N=C(/c....
120 1PPH Ki = 1.2 uM 0ZG C22 H28 N4 O3 S [S+2]([O-]....
121 2G5N - 23M C16 H15 N3 [H]/N=C(c1....
122 1G3D Ki = 2.8 uM 108 C11 H15 N3 O3 C[C@@H](C(....
123 1O2U Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
124 3GY4 Kd = 8 uM PBZ C7 H10 N3 [N+]C([N+]....
125 1TNL Ki = 13.3 mM TPA C9 H12 N c1ccc(cc1)....
126 1C2K - ABI C8 H9 N4 c1cc2c(cc1....
127 1V2K Ki = 0.65 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
128 1O2R - CR9 C21 H23 F N4 O2 C[C@H]1CCC....
129 3QK1 - BEN C7 H8 N2 [N+]=C(N)c....
130 1O3J Ki = 0.17 uM 334 C15 H13 Br N4 O Cc1cc(c(c(....
131 2BZA Ki = 1.58 mM ABN C7 H9 N c1ccc(cc1)....
132 2ZDK - 50U C22 H32 N4 O2 [H]/N=C(/c....
133 1C5P Ki = 21 uM BAM C7 H9 N2 c1ccc(cc1)....
134 3T29 - BEN C7 H8 N2 [N+]=C(N)c....
135 1O2H Ki = 0.068 uM CR3 C20 H21 N3 O2 c1cc(c(c(c....
136 1K1M Kd = 40 nM FD4 C26 H29 N5 O4 S CC(=O)N1CC....
137 1QB9 Ki = 36 nM 806 C31 H31 N5 O [H]/N=C(/C....
138 2BLW - BEN C7 H8 N2 [N+]=C(N)c....
139 1MTS - BX3 C27 H30 N4 O3 CC(=N)N1CC....
140 1O3B Ki = 0.074 uM 780 C20 H16 N4 O c1ccc(cc1)....
141 1UTO Kd = 5.32 mM PEA C8 H12 N c1ccc(cc1)....
142 3AAS Kd = 31 uM GUS C11 H14 N4 O3 [H]/N=C(N)....
143 1TNK Ki = 32.5 mM PRA C9 H14 N c1ccc(cc1)....
144 1O2Z Ki = 0.78 uM 312 C25 H20 N4 O6 COc1ccccc1....
145 3GY7 Kd = 30 uM BEN C7 H8 N2 [N+]=C(N)c....
146 1O30 Ki = 0.17 uM 693 C24 H17 F N4 O5 c1ccc(c(c1....
147 1K1L Kd = 125 nM FD3 C24 H27 N5 O3 S [H]/N=C(/c....
148 2BY6 - BAM C7 H9 N2 c1ccc(cc1)....
149 1O2O Ki = 0.44 uM 950 C18 H19 F N4 O2 CC(C)COc1c....
150 2AGG - SIN ALA ALA PRO LYS n/a n/a
151 1C1Q - BAI C16 H14 N6 c1ccc2c(c1....
152 1F0U Ki = 69 nM RPR C27 H30 N4 O3 C[C@H]([C@....
153 1C2G - BAH C17 H18 N8 O2 c1cc2c(cc1....
154 1O37 Ki = 0.15 uM 653 C22 H22 N5 O c1ccc(cc1)....
155 1O3F Ki = 0.011 uM 696 C21 H17 N3 O c1ccc(cc1)....
156 1JIR - AML C5 H13 N CCCCCN
157 1O2N Ki = 0.81 uM 762 C20 H15 Cl N4 O c1ccc(cc1)....
158 3GY5 Kd = 1.8 uM BRN C14 H15 N7 N(=Nc1ccc(....
159 1S0R - BEN C7 H8 N2 [N+]=C(N)c....
160 1O3O - 785 C15 H11 F3 N4 O2 c1cc2c(cc1....
161 1C5Q Ki = 0.44 uM ESI C9 H8 I N2 S Ic1c2c(sc(....
162 1CE5 Ki = 18.4 uM BEN C7 H8 N2 [N+]=C(N)c....
163 3T25 - BEN C7 H8 N2 [N+]=C(N)c....
164 1GHZ Ki = 16 uM 120 C13 H12 N5 O c1cc2c(cc1....
165 1C5U - ESP C8 H8 N3 S c1cc2cc(sc....
166 1N6X - ABN C7 H9 N c1ccc(cc1)....
167 1O2V Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
168 2ZHD - 12U C22 H33 N5 O2 [H]/N=C(/c....
169 1V2Q Ki = 73.62 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
170 1O2J Ki = 0.12 uM 656 C18 H20 N4 O2 CC(C)COc1c....
171 1TNG Ki = 1.17 mM AMC C7 H16 N C1CCC(CC1)....
172 1AQ7 ic50 = 0.9 uM 34H DIL XPR AG2 n/a n/a
173 1O3K Ki = 0.17 uM 334 C15 H13 Br N4 O Cc1cc(c(c(....
174 2G5V - 22M C16 H15 N3 [H]/N=C(c1....
175 1Y5U Kd = 0.22 uM TL4 C20 H22 N4 O4 c1cc(cc(c1....
176 3T26 - BEN C7 H8 N2 [N+]=C(N)c....
177 1J8A - BEN C7 H8 N2 [N+]=C(N)c....
178 1QB1 Ki = 170 nM 974 C28 H27 F2 N6 O5 Cn1ccnc1c2....
179 1O2W Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
180 1XUF Ki = 0.09 uM BAZ C17 H16 N8 Zn [H]/N=C(c1....
181 1QBN Ki = 1400 nM 688 C22 H17 N5 O5 c1cc(cc(c1....
182 1GI4 Ki = 0.065 uM 122 C14 H13 N4 O c1ccc(c(c1....
183 1O33 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
184 1BTY - BEN C7 H8 N2 [N+]=C(N)c....
185 1K1P - MEL C22 H31 N5 O4 c1cc(ccc1C....
186 1V2T Ki = 19.56 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
187 1V2O Ki = 18.45 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
188 1O3G Ki = 0.011 uM 696 C21 H17 N3 O c1ccc(cc1)....
189 2TIO - BEN C7 H8 N2 [N+]=C(N)c....
190 1C2D Ki = 0.0052 uM BAK C17 H16 N8 O c1cc2c(cc1....
191 1C1R Ki = 0.0235 uM BAI C16 H14 N6 c1ccc2c(c1....
192 1C2H - BAK C17 H16 N8 O c1cc2c(cc1....
193 1C1N - BAM C7 H9 N2 c1ccc(cc1)....
194 1O36 Ki = 1.1 uM 607 C24 H19 N5 O5 c1ccc(c(c1....
195 1UTN Kd = 0.321 mM ABN C7 H9 N c1ccc(cc1)....