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)C[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)C[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)C[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)C[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(c1....
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 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 [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 c1cc(ccc1C....
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 [H]/N=C(c1....
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 [H]/N=C(c1....
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 c1cc2c(cc(....
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 [H]/N=C(c1....
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 [H]/N=C(c1....
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 4NCY - BEN C7 H8 N2 [H]/N=C(c1....
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(/c....
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(c1....
69 1V2J Ki = 566 uM BEN C7 H8 N2 [H]/N=C(c1....
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 C[C@@H](C(....
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(c1....
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 C[C@@H](C(....
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(ccc1[....
87 1UTP Kd = 36 mM PBN C10 H15 N c1ccc(cc1)....
88 2BLV - BEN C7 H8 N2 [H]/N=C(c1....
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 [H]/N=C(/c....
93 1MTW - DX9 C26 H28 N4 O3 [H]/N=C(C)....
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(c1....
96 1GJ6 Ki = 0.23 uM 132 C21 H17 Cl N3 O c1ccc(cc1)....
97 3LJO Kd = 239 nM 11U C21 H31 N5 O2 [H]/N=C(/c....
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(c1....
107 1AZ8 - IN4 C20 H24 N4 O2 [H]/N=C(c1....
108 1Y3W Ki = 1680 nM UIP C26 H30 N4 O3 CC[C@@H]1[....
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(/c....
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 [H]/N=C(/c....
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 [H]/N=C(/c....
121 1PPH Ki = 1.2 uM 0ZG C22 H28 N4 O3 S [H]/N=C(/c....
122 2G5N - 23M C16 H15 N3 [H]/N=C(c1....
123 1G3D Ki = 2.8 uM 108 C11 H15 N3 O3 C[C@@H](C(....
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 C[C@H]1CCC....
130 3QK1 - BEN C7 H8 N2 [H]/N=C(c1....
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 [H]/N=C(/c....
134 1C5P Ki = 21 uM BAM C7 H9 N2 c1ccc(cc1)....
135 3T29 - BEN C7 H8 N2 [H]/N=C(c1....
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....
139 2BLW - BEN C7 H8 N2 [H]/N=C(c1....
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 [H]/N=C(N)....
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(c1....
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(/c....
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 C[C@H]([C@....
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(c1....
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(c1....
164 3T25 - BEN C7 H8 N2 [H]/N=C(c1....
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 [H]/N=C(/c....
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(c1....
176 1Y5U Kd = 0.22 uM TL4 C20 H22 N4 O4 c1cc(cc(c1....
177 3T26 - BEN C7 H8 N2 [H]/N=C(c1....
178 1J8A - BEN C7 H8 N2 [H]/N=C(c1....
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(c1....
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(c1....
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(c1....
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(c1....
199 1MBQ - BEN C7 H8 N2 [H]/N=C(c1....
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(c1....
203 2ZPS - BEN C7 H8 N2 [H]/N=C(c1....
204 2ZPR - BEN C7 H8 N2 [H]/N=C(c1....
205 2ZPQ - BEN C7 H8 N2 [H]/N=C(c1....
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)C[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)C[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@H....
221 4NA8 Ki = 1.5 nM 1T6 C31 H28 N4 O3 [H]/N=C(/c....
222 1ZHM - BEN C7 H8 N2 [H]/N=C(c1....
223 4TY7 Ki = 0.3 nM 39F C26 H32 Cl N7 O CC[C@@H](C....
224 1ZHR - BEN C7 H8 N2 [H]/N=C(c1....
225 3BG8 - BEN C7 H8 N2 [H]/N=C(c1....
226 1L2E - BEN C7 H8 N2 [H]/N=C(c1....
227 3VFE - 0HL C26 H26 N4 O4 S3 [H]/N=C(c1....
228 4D8N ic50 = 1.8 uM 0HM C24 H24 N5 O2 c1ccc(cc1)....
229 1LO6 - BEN C7 H8 N2 [H]/N=C(c1....
230 3P8G - BEN C7 H8 N2 [H]/N=C(c1....
231 1EAX - BEN C7 H8 N2 [H]/N=C(c1....
232 2GV7 Ki = 0.014 uM 672 C36 H54 N8 O4 S [H]/N=C(c1....
233 2GV6 Ki = 0.046 uM 730 C28 H35 N7 O3 S [H]/N=C(c1....
234 4O97 Ki = 3 nM NTX C29 H34 N6 O3 [H]/N=C(N)....
235 4O9V Ki = 10 nM NT4 C27 H30 N6 O3 [H]/N=C(N)....
236 3N7O Ki = 1.6 nM N7O C19 H15 Cl F2 N O3 P S C[P@@](=O)....
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 CCC[C@@H](....
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(c1....
245 1J16 Ki = 143 uM BEN C7 H8 N2 [H]/N=C(c1....
246 1J14 Ki = 32.2 uM BEN C7 H8 N2 [H]/N=C(c1....
247 1J17 Ki = 6.05 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
248 1ANC - BEN C7 H8 N2 [H]/N=C(c1....
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(c1....
251 1DPO - BEN C7 H8 N2 [H]/N=C(c1....
252 1AND - BEN C7 H8 N2 [H]/N=C(c1....
253 1J15 Ki = 143 uM BEN C7 H8 N2 [H]/N=C(c1....
254 1TRM - BEN C7 H8 N2 [H]/N=C(c1....
255 1W0Z Ki = 21 nM SI1 C18 H29 N5 O5 S [H]/N=C(c1....
256 1U6Q - 745 C20 H18 N2 [H]/N=C(/c....
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(/c....
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 CC[C@H]1CN....
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(/c....
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....
269 1OWH Ki ~ 40 nM 239 C19 H18 N4 O [H]/N=C(/c....
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....
272 2R2W Ki = 34 uM 4PG C15 H15 N3 O [H]/N=C(/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(c1....
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(C[C@@H](....
284 1FY4 - GLY ALA ARG n/a n/a
285 1PQ5 - ARG C6 H15 N4 O2 C(C[C@@H](....
286 1H4W Ki = 22 uM BEN C7 H8 N2 [H]/N=C(c1....
287 1T32 Ki = 38 nM OHH C40 H35 N2 O6 P CN(C1CCN(C....
288 1A0J - BEN C7 H8 N2 [H]/N=C(c1....
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(c1....
292 3BEU - BEN C7 H8 N2 [H]/N=C(c1....
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(c1....
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(c1....
300 2OQ5 - BEN C7 H8 N2 [H]/N=C(c1....
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(c1....
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
Pocket no: 1; Query (leader) PDB : 1ELE; Ligand: 0QN; Similar sites found: 110
This union binding pocket (no: 1) in the query (biounit: 1ele.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 1ELE 0QN 2.925e-18 1
2 1A2C 34H 5.693e-08 0.62588
3 1XUJ BOZ 1.337e-07 0.6243
4 1GJC 130 1.117e-07 0.60691
5 1YF4 CYS 1.375e-08 0.60156
6 1UHB GLY 2.192e-08 0.59343
7 2ANM CDO 1.726e-06 0.57377
8 1EB1 ZAL 1.128e-06 0.57117
9 1W13 SM1 4.394e-07 0.5653
10 4D8N 0HM 3.46e-08 0.56129
11 4ISH 1GE 1.773e-06 0.55537
12 4TY7 39F 1.774e-07 0.55251
13 2ZGJ SER 8.354e-08 0.53717
14 2B7D C1B 5.401e-06 0.53682
15 3TJV PRO 4.728e-07 0.53649
16 3VXE DPN 4.779e-06 0.52175
17 4BTI 7R9 3.412e-06 0.51713
18 4TY6 39D 3.97e-07 0.51677
19 3C1K T15 8.236e-06 0.51611
20 2P3T 993 6.775e-06 0.5157
21 2H9E DTY 3.617e-07 0.51533
22 1TMT DPN 6.665e-06 0.51396
23 2P8O BVA 2.946e-07 0.51142
24 4O97 NTX 9.716e-06 0.51137
25 2EC9 24X 4.289e-07 0.50401
26 1O5E 132 6.999e-08 0.49788
27 1T32 OHH 1.309e-07 0.49569
28 1O0D 163 1.569e-05 0.49133
29 1TA6 177 3.545e-05 0.48882
30 1PQ7 ARG 7.767e-08 0.48658
31 1SL3 170 4.148e-05 0.48609
32 1BHX R56 4.22e-05 0.48399
33 1UTJ ABN 5.62e-06 0.48293
34 1ETS MID 4.541e-05 0.48272
35 1OSS BEN 2.664e-05 0.48219
36 3N7O N7O 4.014e-06 0.48164
37 2VH6 GSV 1.472e-05 0.48024
38 1P11 BOC 7.714e-06 0.47971
39 4AX9 N5N 6.641e-05 0.47789
40 1D9I 00P 0.00013 0.47246
41 3MMG GLU 4.949e-05 0.46779
42 3LC3 IYX 2.702e-06 0.46548
43 1J17 ZEN 0.0001645 0.46372
44 1LVB THR 0.0002126 0.45922
45 1C4U IH1 0.0001951 0.45573
46 1YGC 905 2.411e-05 0.45536
47 1C4V IH2 0.0002056 0.45483
48 3Q77 2HY 5.074e-07 0.4524
49 1IAU ACE 2.006e-06 0.4521
50 1W7G MIU 0.0001665 0.447
51 1NFU RRP 4.273e-06 0.44357
52 3MMG GLU 0.0002042 0.44078
53 3WOL VAL 0.0003617 0.43871
54 2V3O I26 0.0003138 0.43612
55 1RIW OSC 3.22e-05 0.43237
56 1NZQ 162 0.0005411 0.43195
57 2ANK N12 0.0005804 0.43069
58 1OYT FSN 0.0009221 0.4273
59 1FIW PBZ 0.0001671 0.42728
60 2A2X NA9 0.000317 0.42603
61 3SUD SUE 0.001228 0.42239
62 2ANY BAM 4.334e-07 0.41815
63 3P8N L4T 0.0007402 0.41768
64 2OQ5 BEN 6.415e-07 0.41225
65 1H4W BEN 8.955e-07 0.41175
66 4NWK 2R8 0.0009288 0.41064
67 2BDG PBZ 5.359e-06 0.41055
68 2FES 3SP 0.001526 0.40995
69 3KEE 30B 0.0008684 0.40611
70 1RTF BEN 1.705e-06 0.39561
71 1LVM ACE 0.003264 0.39479
72 2FEQ 34P 0.004144 0.38486
73 2XCF BBQ 0.0008563 0.38371
74 2PKA BEN 3.02e-05 0.38273
75 4NFE BEN 0.001098 0.37866
76 2HAL ACE 0.006873 0.37083
77 4OMC 2UC 0.03233 0.366
78 4SGA ACE 3.314e-05 0.36492
79 2AIQ BEN 5.546e-05 0.3638
80 2OUA AES 1.764e-06 0.35887
81 1NLU IVA 0.01244 0.35676
82 1A0J BEN 6.045e-05 0.35241
83 4AZ3 S35 0.0308 0.34681
84 1HPG BOC 3.191e-05 0.34586
85 1V59 NAD 0.02097 0.34484
86 2W65 CIR 0.04931 0.34367
87 4I2D APC 0.04731 0.34192
88 4CNE SAH 0.04598 0.32997
89 2XYA 7L4 0.00246 0.32724
90 3ZHF ASN 0.02191 0.32479
91 4ISS TAR 0.009753 0.3233
92 1HFE CYS 0.03025 0.32322
93 4B4Q A2G 0.01413 0.31741
94 2VN9 GVD 0.03525 0.31667
95 3ZZH ARG 0.01852 0.31603
96 1CBK ROI 0.02088 0.31171
97 3SJK LYS 0.007489 0.30999
98 3QBC B55 0.008941 0.30948
99 4A15 DT 0.03401 0.30205
100 2WBV SIA 0.0338 0.29603
101 4CU1 H4B 0.04454 0.2958
102 4NS0 PIO 0.04863 0.29482
103 1U4L H1S 0.009084 0.29248
104 4DS0 A2G 0.03817 0.29191
105 3AJ4 SEP 0.04176 0.29024
106 1G6H ADP 0.04181 0.28984
107 4QEK GLC 0.02525 0.28739
108 1Z0N BCD 0.02487 0.28633
109 2VOH CIT 0.0417 0.2828
110 1ULM NAG 0.04204 0.27864
Feedback