Receptor
PDB id Resolution Class Description Source Keywords
1ela 2 Å EC: 3.4.21.36 ANALOGOUS INHIBITORS OF ELASTASE DO NOT ALWAYS BIND ANALOGOU SUS SCROFA HYDROLASE-HYDROLASE INHIBITOR COMPLEX SERINE PROTEINASE
Ref.: ANALOGOUS INHIBITORS OF ELASTASE DO NOT ALWAYS BIND ANALOGOUSLY. NAT.STRUCT.BIOL. V. 1 55 1994
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0Z1 A:256;
Valid;
none;
Ki = 0.44 uM
457.51 C22 H32 F3 N4 O3 CC(C)...
ACY A:300;
Invalid;
none;
submit data
60.052 C2 H4 O2 CC(=O...
CA A:280;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
SO4 A:290;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ELE 2 Å EC: 3.4.21.36 STRUCTURAL ANALYSIS OF THE ACTIVE SITE OF PORCINE PANCREATIC BASED ON THE X-RAY CRYSTAL STRUCTURES OF COMPLEXES WITH T RIFLUOROACETYL-DIPEPTIDE-ANILIDE INHIBITORS SUS SCROFA HYDROLASE-HYDROLASE INHIBITOR COMPLEX SERINE PROTEINASE
Ref.: STRUCTURAL ANALYSIS OF THE ACTIVE SITE OF PORCINE P ELASTASE BASED ON THE X-RAY CRYSTAL STRUCTURES OF C WITH TRIFLUOROACETYL-DIPEPTIDE-ANILIDE INHIBITORS. BIOCHEMISTRY V. 34 3193 1995
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2BDB - ALA ALA n/a n/a
2 1ELC - 0Z3 C26 H34 F3 N4 O3 CC(C)c1ccc....
3 1BMA Ki = 26 uM 0QH C27 H36 F3 N4 O3 NULL
4 2EST - 2Z5 C18 H23 F6 N4 O3 NULL
5 1ELD Ki = 0.2 uM 0Z0 C21 H19 F6 N3 O3 NULL
6 1ELA Ki = 0.44 uM 0Z1 C22 H32 F3 N4 O3 CC(C)c1ccc....
7 7EST - 0Z2 C18 H21 F6 N3 O3 CC(C)CC(C(....
8 2BD4 - TYR PRO PHE VAL GLU PRO ILE LYS n/a n/a
9 1ELB Ki = 70 nM 0Z4 C23 H36 F3 N4 O3 CC(C)CC(C(....
10 1ELE Ki = 0.14 uM 0QN C17 H19 F6 N3 O3 NULL
11 4GVU ic50 = 30 nM 6NA GLN THR DBU GLJ PHE YNM VAL n/a n/a
12 1NES - ACE ALA PRO ALA n/a n/a
13 1QR3 ic50 = 0.26 uM ALQ CIR THR DBU GLJ PHE TYJ VAL n/a n/a
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2BDB - ALA ALA n/a n/a
2 1ELC - 0Z3 C26 H34 F3 N4 O3 CC(C)c1ccc....
3 1BMA Ki = 26 uM 0QH C27 H36 F3 N4 O3 NULL
4 2EST - 2Z5 C18 H23 F6 N4 O3 NULL
5 1ELD Ki = 0.2 uM 0Z0 C21 H19 F6 N3 O3 NULL
6 1ELA Ki = 0.44 uM 0Z1 C22 H32 F3 N4 O3 CC(C)c1ccc....
7 7EST - 0Z2 C18 H21 F6 N3 O3 CC(C)CC(C(....
8 2BD4 - TYR PRO PHE VAL GLU PRO ILE LYS n/a n/a
9 1ELB Ki = 70 nM 0Z4 C23 H36 F3 N4 O3 CC(C)CC(C(....
10 1ELE Ki = 0.14 uM 0QN C17 H19 F6 N3 O3 NULL
11 4GVU ic50 = 30 nM 6NA GLN THR DBU GLJ PHE YNM VAL n/a n/a
12 1NES - ACE ALA PRO ALA n/a n/a
13 1QR3 ic50 = 0.26 uM ALQ CIR THR DBU GLJ PHE TYJ VAL n/a n/a
50% Homology Family (311)
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(c1c....
2 2ZDN - 49U C21 H30 N4 O2 c1cc(ccc1C....
3 2ZQ1 - 11U C21 H31 N5 O2 c1cc(ccc1C....
4 2BY7 - BAM C7 H9 N2 c1ccc(cc1)....
5 3GY8 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
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 c1cc(ccc1C....
10 1Y5A Ki = 1.33 uM TL2 C20 H22 N4 O4 [H]N=C(c1c....
11 3GY6 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
12 2AYW - ONO C28 H31 N5 O6 CC(C)(C)C(....
13 1Y3Y Ki = 2300 nM UIR C27 H30 N4 O3 c1cc(ccc1C....
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(c1c....
16 3PTB - BEN C7 H8 N2 [H]N=C(c1c....
17 1XUJ Ki < 1 nM BOZ C17 H18 N8 O Zn c1cc2c(cc1....
18 1TX7 Ki = 25 uM 4CM C8 H11 N2 O2 P CP(=O)(c1c....
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 [H]N=C(c1c....
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(c1c....
30 1QL7 Ki = 13.4 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
31 2ZDM - 46U C21 H30 N4 O3 c1cc(ccc1C....
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 c1cc2c(cc(....
40 1K1O - IGN C21 H38 N6 O4 C1CCC(CC1)....
41 1YP9 Ki = 7700 nM UIZ C31 H32 N4 O3 [H]N=C(c1c....
42 2ZFT - 10U C20 H29 N5 O2 c1cc(ccc1C....
43 1V2L Ki = 51 uM BEN C7 H8 N2 [H]N=C(c1c....
44 1Y3X Ki = 7315 nM UIB C26 H32 N4 O3 CCC1C2C(C(....
45 1TIO - BAM C7 H9 N2 c1ccc(cc1)....
46 1V2U Ki = 427 uM BEN C7 H8 N2 [H]N=C(c1c....
47 1OYQ Ki = 110 nM T87 C29 H31 N7 O3 [H]N=C(c1c....
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(c1c....
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(c1c....
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 4NCY - BEN C7 H8 N2 [H]N=C(c1c....
63 1O35 - 802 C14 H11 F N4 O c1cc2c(cc1....
64 1TNI Ki = 0.1 mM PBN C10 H15 N c1ccc(cc1)....
65 1PPC Ki = 0.69 uM MID C27 H31 N5 O4 S [H]N=C(c1c....
66 2BY8 - BAM C7 H9 N2 c1ccc(cc1)....
67 1XUK Ki = 19 uM BAB C17 H19 N8 c1cc2c(cc1....
68 1V2S Ki = 68 uM BEN C7 H8 N2 [H]N=C(c1c....
69 1V2J Ki = 566 uM BEN C7 H8 N2 [H]N=C(c1c....
70 1LQE Ki = 1507 nM IMA C34 H36 N5 O2 C[N+](C)(C....
71 1O2S Ki = 3.4 uM CR4 C14 H12 N4 O c1ccc(c(c1....
72 1O3M - 785 C15 H11 F3 N4 O2 c1cc2c(cc1....
73 1O2X Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
74 1O38 Ki = 0.15 uM 653 C22 H22 N5 O c1ccc(cc1)....
75 1G3B Ki = 1.8 uM 108 C11 H15 N3 O3 CC(C(=O)O)....
76 1BJV Ki = 13 uM GP8 C20 H18 N4 O2 c1ccc(cc1)....
77 1K1N Kd = 153 nM CCR C29 H39 N5 O7 S Cc1cc(c(c(....
78 1C1P - BAI C16 H14 N6 c1ccc2c(c1....
79 1V2M Ki = 51 uM BEN C7 H8 N2 [H]N=C(c1c....
80 1C2J - BAK C17 H16 N8 O c1cc2c(cc1....
81 1C1T - BAB C17 H19 N8 c1cc2c(cc1....
82 1C2F - BAH C17 H18 N8 O2 c1cc2c(cc1....
83 1G3E Ki = 4.2 uM 109 C11 H15 N3 O3 CC(C(=O)O)....
84 3LJJ Kd = 300 nM 10U C20 H29 N5 O2 c1cc(ccc1C....
85 1O3I Ki = 0.05 uM 907 C16 H14 Br N3 O Cc1cc(c(c(....
86 1Y3V Ki = 2300 nM UIR C27 H30 N4 O3 c1cc(ccc1C....
87 1UTP Kd = 36 mM PBN C10 H15 N c1ccc(cc1)....
88 2BLV - BEN C7 H8 N2 [H]N=C(c1c....
89 1TNJ Ki = 11 mM PEA C8 H12 N c1ccc(cc1)....
90 2FX6 Ki = 200 uM 270 C7 H7 N3 C1=CC2=NC(....
91 3GY2 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
92 2ZQ2 Kd = 276 nM 13U C23 H35 N5 O2 c1cc(ccc1C....
93 1MTW - DX9 C26 H28 N4 O3 [H]N=C(C)N....
94 1O2P - 972 C18 H19 Cl N4 O2 CC(C)COc1c....
95 1K1I Kd = 264 nM FD1 C26 H28 N4 O5 S [H]N=C(c1c....
96 1GJ6 Ki = 0.23 uM 132 C21 H17 Cl N3 O c1ccc(cc1)....
97 3LJO Kd = 239 nM 11U C21 H31 N5 O2 c1cc(ccc1C....
98 1QA0 - 270 C7 H7 N3 C1=CC2=NC(....
99 1F0T Ki = 1000 nM PR1 C19 H19 N5 O4 S2 c1cc2c(cc(....
100 1O2Y Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
101 1O31 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
102 2BY5 - BAM C7 H9 N2 c1ccc(cc1)....
103 1XUI - BAO C17 H14 N8 O c1cc2c(cc1....
104 1O3E Ki = 0.011 uM 696 C21 H17 N3 O c1ccc(cc1)....
105 1C5T Ki = 80 uM ESP C8 H8 N3 S c1cc2cc(sc....
106 1EB2 Ki = 16 nM BPO C28 H28 N4 O3 [H]N=C(c1c....
107 1AZ8 - IN4 C20 H24 N4 O2 [H]N=C(c1c....
108 1Y3W Ki = 1680 nM UIP C26 H30 N4 O3 CCC1C2C3CC....
109 1O2K Ki = 0.12 uM 656 C18 H20 N4 O2 CC(C)COc1c....
110 1GI0 - BMZ C14 H13 N4 O c1ccc(c(c1....
111 2BY9 - BAM C7 H9 N2 c1ccc(cc1)....
112 1V2P Ki = 18.45 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
113 1QB6 Ki = 870 nM 623 C20 H18 F2 N5 O2 [H]N=C(c1c....
114 1O3N - 785 C15 H11 F3 N4 O2 c1cc2c(cc1....
115 3GY3 Kd = 2.36 uM PNT C19 H24 N4 O2 c1cc(ccc1C....
116 1TPS ic50 = 10 nM OSL DLE THR ARG GLU LEU YNM VAL n/a n/a
117 3NKK ic50 = 8.6 uM JLZ C8 H9 F N2 Cc1ccc(cc1....
118 1N6Y - ABN C7 H9 N c1ccc(cc1)....
119 1O34 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
120 2ZDL - 45U C20 H28 N4 O3 c1cc(ccc1C....
121 1PPH Ki = 1.2 uM 0ZG C22 H28 N4 O3 S Cc1ccc(cc1....
122 2G5N - 23M C16 H15 N3 [H]N=C(c1c....
123 1G3D Ki = 2.8 uM 108 C11 H15 N3 O3 CC(C(=O)O)....
124 1O2U Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
125 3GY4 Kd = 8 uM PBZ C7 H10 N3 c1cc(ccc1C....
126 1TNL Ki = 13.3 mM TPA C9 H12 N c1ccc(cc1)....
127 1C2K - ABI C8 H9 N4 c1cc2c(cc1....
128 1V2K Ki = 0.65 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
129 1O2R - CR9 C21 H23 F N4 O2 CC1CCCCC1O....
130 3QK1 - BEN C7 H8 N2 [H]N=C(c1c....
131 1O3J Ki = 0.17 uM 334 C15 H13 Br N4 O Cc1cc(c(c(....
132 2BZA Ki = 1.58 mM ABN C7 H9 N c1ccc(cc1)....
133 2ZDK - 50U C22 H32 N4 O2 c1cc(ccc1C....
134 1C5P Ki = 21 uM BAM C7 H9 N2 c1ccc(cc1)....
135 3T29 - BEN C7 H8 N2 [H]N=C(c1c....
136 1O2H Ki = 0.068 uM CR3 C20 H21 N3 O2 c1cc(c(c(c....
137 1K1M Kd = 40 nM FD4 C26 H29 N5 O4 S CC(=O)N1CC....
138 1QB9 Ki = 36 nM 806 C31 H31 N5 O [H]N=C(C)N....
139 2BLW - BEN C7 H8 N2 [H]N=C(c1c....
140 1MTS - BX3 C27 H30 N4 O3 CC(=N)N1CC....
141 1O3B Ki = 0.074 uM 780 C20 H16 N4 O c1ccc(cc1)....
142 1UTO Kd = 5.32 mM PEA C8 H12 N c1ccc(cc1)....
143 3AAS Kd = 31 uM GUS C11 H14 N4 O3 CC(C(=O)O)....
144 1TNK Ki = 32.5 mM PRA C9 H14 N c1ccc(cc1)....
145 1O2Z Ki = 0.78 uM 312 C25 H20 N4 O6 COc1ccccc1....
146 3GY7 Kd = 30 uM BEN C7 H8 N2 [H]N=C(c1c....
147 1O30 Ki = 0.17 uM 693 C24 H17 F N4 O5 c1ccc(c(c1....
148 1K1L Kd = 125 nM FD3 C24 H27 N5 O3 S [H]N=C(c1c....
149 2BY6 - BAM C7 H9 N2 c1ccc(cc1)....
150 1O2O Ki = 0.44 uM 950 C18 H19 F N4 O2 CC(C)COc1c....
151 2AGG - SIN ALA ALA PRO LYS n/a n/a
152 1C1Q - BAI C16 H14 N6 c1ccc2c(c1....
153 1F0U Ki = 69 nM RPR C27 H30 N4 O3 CC(C(Cc1cc....
154 1C2G - BAH C17 H18 N8 O2 c1cc2c(cc1....
155 1O37 Ki = 0.15 uM 653 C22 H22 N5 O c1ccc(cc1)....
156 1O3F Ki = 0.011 uM 696 C21 H17 N3 O c1ccc(cc1)....
157 1JIR - AML C5 H13 N CCCCCN
158 1O2N Ki = 0.81 uM 762 C20 H15 Cl N4 O c1ccc(cc1)....
159 3GY5 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
160 1S0R - BEN C7 H8 N2 [H]N=C(c1c....
161 1O3O - 785 C15 H11 F3 N4 O2 c1cc2c(cc1....
162 1C5Q Ki = 0.44 uM ESI C9 H8 I N2 S c1cc2c(cc(....
163 1CE5 Ki = 18.4 uM BEN C7 H8 N2 [H]N=C(c1c....
164 3T25 - BEN C7 H8 N2 [H]N=C(c1c....
165 1GHZ Ki = 16 uM 120 C13 H12 N5 O c1cc2c(cc1....
166 1C5U - ESP C8 H8 N3 S c1cc2cc(sc....
167 1N6X - ABN C7 H9 N c1ccc(cc1)....
168 1O2V Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
169 2ZHD - 12U C22 H33 N5 O2 c1cc(ccc1C....
170 1V2Q Ki = 73.62 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
171 1O2J Ki = 0.12 uM 656 C18 H20 N4 O2 CC(C)COc1c....
172 1TNG Ki = 1.17 mM AMC C7 H16 N C1CCC(CC1)....
173 1AQ7 ic50 = 0.9 uM 34H DIL XPR AG2 n/a n/a
174 1O3K Ki = 0.17 uM 334 C15 H13 Br N4 O Cc1cc(c(c(....
175 2G5V - 22M C16 H15 N3 [H]N=C(c1c....
176 1Y5U Kd = 0.22 uM TL4 C20 H22 N4 O4 c1cc(cc(c1....
177 3T26 - BEN C7 H8 N2 [H]N=C(c1c....
178 1J8A - BEN C7 H8 N2 [H]N=C(c1c....
179 1QB1 Ki = 170 nM 974 C28 H27 F2 N6 O5 Cn1ccnc1c2....
180 1O2W Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
181 1XUF Ki = 0.09 uM BAZ C17 H16 N8 Zn [H]N=C(c1c....
182 1QBN Ki = 1400 nM 688 C22 H17 N5 O5 c1cc(cc(c1....
183 1GI4 Ki = 0.065 uM 122 C14 H13 N4 O c1ccc(c(c1....
184 1O33 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
185 1BTY - BEN C7 H8 N2 [H]N=C(c1c....
186 1K1P - MEL C22 H31 N5 O4 c1cc(ccc1C....
187 1V2T Ki = 19.56 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
188 1V2O Ki = 18.45 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
189 1O3G Ki = 0.011 uM 696 C21 H17 N3 O c1ccc(cc1)....
190 2TIO - BEN C7 H8 N2 [H]N=C(c1c....
191 1C2D Ki = 0.0052 uM BAK C17 H16 N8 O c1cc2c(cc1....
192 1C1R Ki = 0.0235 uM BAI C16 H14 N6 c1ccc2c(c1....
193 1C2H - BAK C17 H16 N8 O c1cc2c(cc1....
194 1C1N - BAM C7 H9 N2 c1ccc(cc1)....
195 1O36 Ki = 1.1 uM 607 C24 H19 N5 O5 c1ccc(c(c1....
196 1UTN Kd = 0.321 mM ABN C7 H9 N c1ccc(cc1)....
197 1UTM Kd = 0.971 mM PEA C8 H12 N c1ccc(cc1)....
198 1BIT - BEN C7 H8 N2 [H]N=C(c1c....
199 1MBQ - BEN C7 H8 N2 [H]N=C(c1c....
200 1HJ8 - BAM C7 H9 N2 c1ccc(cc1)....
201 1UTL Kd = 3.412 mM PRA C9 H14 N c1ccc(cc1)....
202 2TBS - BEN C7 H8 N2 [H]N=C(c1c....
203 2ZPS - BEN C7 H8 N2 [H]N=C(c1c....
204 2ZPR - BEN C7 H8 N2 [H]N=C(c1c....
205 2ZPQ - BEN C7 H8 N2 [H]N=C(c1c....
206 1UTJ Kd = 0.144 mM ABN C7 H9 N c1ccc(cc1)....
207 2BDB - ALA ALA n/a n/a
208 1ELC - 0Z3 C26 H34 F3 N4 O3 CC(C)c1ccc....
209 1BMA Ki = 26 uM 0QH C27 H36 F3 N4 O3 NULL
210 2EST - 2Z5 C18 H23 F6 N4 O3 NULL
211 1ELD Ki = 0.2 uM 0Z0 C21 H19 F6 N3 O3 NULL
212 1ELA Ki = 0.44 uM 0Z1 C22 H32 F3 N4 O3 CC(C)c1ccc....
213 7EST - 0Z2 C18 H21 F6 N3 O3 CC(C)CC(C(....
214 2BD4 - TYR PRO PHE VAL GLU PRO ILE LYS n/a n/a
215 1ELB Ki = 70 nM 0Z4 C23 H36 F3 N4 O3 CC(C)CC(C(....
216 1ELE Ki = 0.14 uM 0QN C17 H19 F6 N3 O3 NULL
217 4GVU ic50 = 30 nM 6NA GLN THR DBU GLJ PHE YNM VAL n/a n/a
218 1NES - ACE ALA PRO ALA n/a n/a
219 1QR3 ic50 = 0.26 uM ALQ CIR THR DBU GLJ PHE TYJ VAL n/a n/a
220 3Q77 ic50 = 6 nM 2HY C22 H18 F3 N3 O4 CC1=C(C(NC....
221 4NA8 Ki = 1.5 nM 1T6 C31 H28 N4 O3 CC1(CC(Nc2....
222 1ZHM - BEN C7 H8 N2 [H]N=C(c1c....
223 4TY7 Ki = 0.3 nM 39F C26 H32 Cl N7 O CCC(CCCCN)....
224 1ZHR - BEN C7 H8 N2 [H]N=C(c1c....
225 3BG8 - BEN C7 H8 N2 [H]N=C(c1c....
226 1L2E - BEN C7 H8 N2 [H]N=C(c1c....
227 3VFE - 0HL C26 H26 N4 O4 S3 COc1ccc2cc....
228 4D8N ic50 = 1.8 uM 0HM C24 H24 N5 O2 c1ccc(cc1)....
229 1LO6 - BEN C7 H8 N2 [H]N=C(c1c....
230 3P8G - BEN C7 H8 N2 [H]N=C(c1c....
231 1EAX - BEN C7 H8 N2 [H]N=C(c1c....
232 2GV7 Ki = 0.014 uM 672 C36 H54 N8 O4 S [H]N=C(c1c....
233 2GV6 Ki = 0.046 uM 730 C28 H35 N7 O3 S [H]N=C(c1c....
234 4O97 Ki = 3 nM NTX C29 H34 N6 O3 c1cc(cc(c1....
235 4O9V Ki = 10 nM NT4 C27 H30 N6 O3 c1cc(ccc1C....
236 3N7O Ki = 1.6 nM N7O C19 H15 Cl F2 N O3 P S CP(=O)(C(c....
237 4K60 ic50 = 570 uM 1P8 C8 H6 Br N O c1cc2c(cc1....
238 3S0N ic50 = 180 nM 0BB C21 H20 N2 O3 S Cc1cccc2c1....
239 1T31 Ki = 2.3 nM OHH C40 H35 N2 O6 P CN(C1CCN(C....
240 4K2Y ic50 = 470 uM ES2 C8 H6 Cl N O c1cc2c(cc1....
241 4K69 ic50 = 0.04 uM 1P9 C22 H22 Br N3 O4 CCCC(CC(=O....
242 4K5Z - 1P7 C8 H6 Cl N O c1cc2c(cc1....
243 1IAU Ki = 80 nM ACE ILE GLU PRO ASJ n/a n/a
244 1ANE - BEN C7 H8 N2 [H]N=C(c1c....
245 1J16 Ki = 143 uM BEN C7 H8 N2 [H]N=C(c1c....
246 1J14 Ki = 32.2 uM BEN C7 H8 N2 [H]N=C(c1c....
247 1J17 Ki = 6.05 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
248 1ANC - BEN C7 H8 N2 [H]N=C(c1c....
249 1QL9 Ki = 4.45 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
250 1BRA Ki = 15000 uM BEN C7 H8 N2 [H]N=C(c1c....
251 1DPO - BEN C7 H8 N2 [H]N=C(c1c....
252 1AND - BEN C7 H8 N2 [H]N=C(c1c....
253 1J15 Ki = 143 uM BEN C7 H8 N2 [H]N=C(c1c....
254 1TRM - BEN C7 H8 N2 [H]N=C(c1c....
255 1W0Z Ki = 21 nM SI1 C18 H29 N5 O5 S [H]N=C(c1c....
256 1U6Q - 745 C20 H18 N2 [H]N=C(c1c....
257 2VIQ ic50 = 1.3 uM D55 C21 H28 N2 O4 CCOc1ccc(c....
258 2VIV ic50 = 520 nM VG2 C22 H28 Cl N3 O2 Cc1cc(cc(c....
259 1SC8 Ki = 36 nM 2IN C20 H25 N5 O5 S c1ccc(cc1)....
260 1OWE ic50 ~ 0.631 uM 675 C18 H15 N3 O [H]N=C(c1c....
261 2VIP ic50 = 5.2 uM L1R C18 H20 Cl2 N2 O3 CC(C)Oc1cc....
262 1VJ9 Ki = 0.028 uM 5IN C28 H33 N5 O6 S c1ccc(cc1)....
263 1F5K Ki = 180 uM BAM C7 H9 N2 c1ccc(cc1)....
264 1OWD ic50 ~ 6.3 nM 497 C23 H24 N4 O CCC1CNCc2c....
265 2VNT Ki = 9.9 nM QGG C15 H16 Cl N5 O4 S c1cc2c(cc1....
266 1SQT Ki = 0.63 uM UI3 C16 H16 N4 O3 S [H]N=C(c1c....
267 2VIO ic50 = 40 uM L1O C9 H9 Cl2 N O3 c1c(cc(c(c....
268 1W13 Ki = 2 nM SM1 C21 H28 N6 O5 S [H]N=C(N)N....
269 1OWH Ki ~ 40 nM 239 C19 H18 N4 O [H]N=C(c1c....
270 1F5L Ki = 5.3 uM AMR C6 H8 Cl N7 O c1(c(nc(c(....
271 1EJN Ki = 2.4 uM AGB C19 H27 N5 O [H]N=C(N)N....
272 2R2W Ki = 34 uM 4PG C15 H15 N3 O [H]N=C(N)N....
273 2VIW ic50 = 72 nM D56 C24 H32 Cl N3 O3 CCOc1c(cc(....
274 2VIN ic50 > 1 mM 505 C11 H17 N O Cc1cccc(c1....
275 1W11 Ki = 6 nM SK1 C21 H27 N5 O5 S [H]N=C(c1c....
276 1SQA Ki = 0.00062 uM UI1 C23 H21 N7 O c1cnc(nc1)....
277 1VJA Ki = 0.02 uM 7IN C21 H27 N5 O6 S c1ccc(cc1)....
278 1SQO Ki ~ 0.035 uM UI2 C15 H13 N5 c1cc2ccc(c....
279 1GDN - GLY ALA LYS n/a n/a
280 1PQ8 - GLY GLY ARG n/a n/a
281 1FY5 - GLY ALA LYS n/a n/a
282 1FN8 - GLY ALA ARG n/a n/a
283 1PQ7 - ARG C6 H15 N4 O2 C(CC(C(=O)....
284 1FY4 - GLY ALA ARG n/a n/a
285 1PQ5 - ARG C6 H15 N4 O2 C(CC(C(=O)....
286 1H4W Ki = 22 uM BEN C7 H8 N2 [H]N=C(c1c....
287 1T32 Ki = 38 nM OHH C40 H35 N2 O6 P CN(C1CCN(C....
288 1A0J - BEN C7 H8 N2 [H]N=C(c1c....
289 2ZGJ - SER SER GLY LYS VAL PRO LEU SER n/a n/a
290 2ZGH - SER SER GLY LYS VAL PRO LEU n/a n/a
291 1OSS Ki = 16.4 uM BEN C7 H8 N2 [H]N=C(c1c....
292 3BEU - BEN C7 H8 N2 [H]N=C(c1c....
293 1V6D - PRO ASP AIB LEU AIB LEU ALA TBF NME n/a n/a
294 1YF4 Ki = 5 nM CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 n/a n/a
295 1S6H - 4BZ C8 H10 N2 O [H]N=C(c1c....
296 1S83 - 4HA C4 H12 N O C(CCO)C[NH....
297 1S5S - PG3 C4 H12 N3 O C(CNC(=[NH....
298 2BDG - PBZ C7 H10 N3 c1cc(ccc1C....
299 2AIQ - BEN C7 H8 N2 [H]N=C(c1c....
300 2OQ5 - BEN C7 H8 N2 [H]N=C(c1c....
301 3TJV - PRO THR SER TYR ALA GLY ASP ASP SER GLY n/a n/a
302 4NFE - BEN C7 H8 N2 [H]N=C(c1c....
303 3V7T Ki = 62 nM 0GX C23 H28 Br F N2 O2 S CCCOc1c(c(....
304 2ZA5 ic50 = 3.6 nM 2FF C26 H24 N2 O3 c1ccc(cc1)....
305 2FPZ Ki = 110 uM 270 C7 H7 N3 C1=CC2=NC(....
306 2ZEB - 11M C23 H24 N2 O2 S2 CSc1c2cccc....
307 4A6L Ki = 10 nM P43 C25 H23 F N2 O2 c1ccc(c(c1....
308 2ZEC - 11N C22 H24 N2 O2 c1ccc(cc1)....
309 2BM2 Ki = 15 nM PM2 C26 H29 N3 O c1ccc(cc1)....
310 2ANW - BAM C7 H9 N2 c1ccc(cc1)....
311 2ANY - BAM C7 H9 N2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0Z1; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 0Z1 1 1
2 0Z4 0.494624 0.766667
3 0Z3 0.441176 0.754098
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ELE; Ligand: 0QN; Similar sites found: 67
This union binding pocket(no: 1) in the query (biounit: 1ele.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 2OUA AES 0.0000007249 0.65591
2 2OUA AES 0.000001404 0.63886
3 4ISH 1GE 0.00000002227 0.6377
4 2EC9 24X 0.00000002527 0.61835
5 4TY6 39D 0.00000001839 0.59368
6 1A2C 34H LEU PRJ OAR 0.0000003596 0.5906
7 2PKA BEN 0.00001672 0.57843
8 1EB1 ZAL PRO MMO 0.0000005171 0.57615
9 1HPG BOC ALA ALA PRO GLU 0.000005074 0.57287
10 2PKA BEN 0.00002159 0.57244
11 2PKA BEN 0.00002159 0.57244
12 3LC3 IYX 0.00004231 0.54287
13 1NZQ 162 0.00001257 0.53383
14 3VXE DPN PRO ARG 0.0000006624 0.53343
15 1TMT DPN PRO ARG 0.0000004686 0.53153
16 4AX9 N5N 0.00000391 0.52678
17 3LC3 IYX 0.00007109 0.52446
18 2A2X NA9 0.00001975 0.51918
19 2A2X NA9 0.00001975 0.51918
20 2ANM CDO 0.000003735 0.51782
21 1GJC 130 0.0000005044 0.51621
22 2H9E DTY ILE ARG LEU LPD 0.000007145 0.50902
23 2P8O BVA 0.000001438 0.50592
24 2P8O BVA 0.000001438 0.50592
25 4BTI 7R9 0.000019 0.5011
26 2XCF BBQ 0.0000776 0.49837
27 1SL3 170 0.000009328 0.49805
28 1TA6 177 0.00003786 0.49635
29 3C1K T15 0.00003827 0.49615
30 1O5E 132 0.000001597 0.4813
31 1D9I 00P 0.000061 0.48044
32 2B7D C1B 0.000001304 0.47913
33 4BTI 7R9 0.0000202 0.47759
34 2V3O I26 0.00001497 0.47629
35 1O0D 163 0.000009267 0.47623
36 1O0D 163 0.000009267 0.47623
37 2FEQ 34P 0.000011 0.47386
38 2FEQ 34P 0.000011 0.47386
39 3WOL VAL TYR 0.00003387 0.47315
40 1RIW OSC 0.00002974 0.47175
41 2P3T 993 0.00002928 0.47128
42 1ETS MID 0.00003323 0.47049
43 3WOL VAL TYR 0.00004068 0.47021
44 2ANK N12 0.00002165 0.4701
45 1YGC 905 0.00003701 0.4691
46 1YGC 905 0.00003701 0.4691
47 1BHX R56 0.00001899 0.46608
48 2FES 3SP 0.00001978 0.46584
49 1C4V IH2 0.00003369 0.46335
50 2VH6 GSV 0.0001079 0.4624
51 3SUD SUE 0.0002962 0.45427
52 1FIW PBZ 0.000003449 0.45175
53 1W7G MIU 0.00004977 0.45107
54 3P8N L4T 0.0003513 0.44757
55 3SUD SUE 0.0002701 0.44717
56 3SUD SUE 0.0004918 0.44694
57 4NWK 2R8 0.0003071 0.4454
58 3KEE 30B 0.0001793 0.44337
59 3KEE 30B 0.0002531 0.44304
60 3SUD SUE 0.0002624 0.44267
61 4SGA ACE PRO ALA PRO PHE 0.00006444 0.43368
62 1NFU RRP 0.00004962 0.42415
63 3P8N L4T 0.0004185 0.41921
64 4ISS TAR 0.01517 0.41882
65 1RTF BEN 0.000005479 0.41647
66 1OYT FSN 0.0003778 0.40894
67 3SJK LYS PRO VAL LEU ARG THR ALA 0.0299 0.40194
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