Receptor
PDB id Resolution Class Description Source Keywords
1NES 1.65 Å EC: 3.4.21.36 STRUCTURE OF THE PRODUCT COMPLEX OF ACETYL-ALA-PRO-ALA WITH PANCREATIC ELASTASE AT 1.65 ANGSTROMS RESOLUTION SUS SCROFA SERINE PROTEASE/INHIBITOR HYDROLASE-HYDROLASE INHIBITOR COM
Ref.: STRUCTURE OF THE PRODUCT COMPLEX OF ACETYL-ALA-PRO-PORCINE PANCREATIC ELASTASE AT 1.65 A RESOLUTION. J.MOL.BIOL. V. 189 533 1986
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE ALA PRO ALA I:600;
J:605;
Valid;
Valid;
none;
none;
submit data
298.319 n/a O=C([...
CA E:362;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
SO4 E:510;
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
4GVU 1.55 Å EC: 3.4.21.36 LYNGBYASTATIN 7-PORCINE PANCREATIC ELASTASE CO-CRYSTAL STRUC SUS SCROFA CYANOBACTERIA ELASTASE LYNGBYASTATIN 7 HYDROLASE-HYDROLASINHIBITOR COMPLEX
Ref.: POTENT ELASTASE INHIBITORS FROM CYANOBACTERIA: STRU BASIS AND MECHANISMS MEDIATING CYTOPROTECTIVE AND ANTI-INFLAMMATORY EFFECTS IN BRONCHIAL EPITHELIAL C J.MED.CHEM. V. 56 1276 2013
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1ELC - 0Z3 C26 H34 F3 N4 O3 CC(C)c1ccc....
2 1ELD Ki = 0.2 uM 0Z0 C21 H19 F6 N3 O3 NULL
3 7EST - 0Z2 C18 H21 F6 N3 O3 CC(C)C[C@@....
4 2BD4 - LYS TYR PRO PHE VAL GLU PRO ILE n/a n/a
5 1ELB Ki = 70 nM 0Z4 C23 H36 F3 N4 O3 CC(C)C[C@@....
6 1ELE Ki = 0.14 uM 0QN C17 H19 F6 N3 O3 NULL
7 4GVU ic50 = 30 nM 6NA GLN THR DBU GLJ PHE YNM VAL n/a n/a
8 1NES - ACE ALA PRO ALA n/a n/a
9 2BDB - ALA ALA n/a n/a
10 1BMA Ki = 26 uM 0QH C27 H36 F3 N4 O3 NULL
11 2EST - 2Z5 C18 H23 F6 N4 O3 NULL
12 1ELA Ki = 0.44 uM 0Z1 C22 H32 F3 N4 O3 CC(C)c1ccc....
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 1ELC - 0Z3 C26 H34 F3 N4 O3 CC(C)c1ccc....
2 1ELD Ki = 0.2 uM 0Z0 C21 H19 F6 N3 O3 NULL
3 7EST - 0Z2 C18 H21 F6 N3 O3 CC(C)C[C@@....
4 2BD4 - LYS TYR PRO PHE VAL GLU PRO ILE n/a n/a
5 1ELB Ki = 70 nM 0Z4 C23 H36 F3 N4 O3 CC(C)C[C@@....
6 1ELE Ki = 0.14 uM 0QN C17 H19 F6 N3 O3 NULL
7 4GVU ic50 = 30 nM 6NA GLN THR DBU GLJ PHE YNM VAL n/a n/a
8 1NES - ACE ALA PRO ALA n/a n/a
9 2BDB - ALA ALA n/a n/a
10 1BMA Ki = 26 uM 0QH C27 H36 F3 N4 O3 NULL
11 2EST - 2Z5 C18 H23 F6 N4 O3 NULL
12 1ELA Ki = 0.44 uM 0Z1 C22 H32 F3 N4 O3 CC(C)c1ccc....
13 1QR3 ic50 = 0.26 uM ALQ CIR THR DBU GLJ PHE TYJ VAL n/a n/a
50% Homology Family (434)
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 5MNG - BAM C7 H9 N2 c1ccc(cc1)....
8 2AYW - ONO C28 H31 N5 O6 CC(C)(C)[C....
9 1Y3Y Ki = 2300 nM UIR C27 H30 N4 O3 c1cc(ccc1[....
10 3PTB - BEN C7 H8 N2 [H]/N=C(c1....
11 5FXL - BEN C7 H8 N2 [H]/N=C(c1....
12 1O2I Ki = 0.052 uM 655 C19 H20 N4 O2 c1cc(c(c(c....
13 1GI6 Ki = 4 uM 124 C15 H14 N3 O c1ccc(c(c1....
14 5MON Kd = 3.3 mM 2AP C5 H7 N2 c1cc[nH+]c....
15 1O3D Ki = 0.074 uM 780 C20 H16 N4 O c1ccc(cc1)....
16 5F6M - BEN C7 H8 N2 [H]/N=C(c1....
17 1Y59 Ki = 1.19 uM TL1 C20 H22 N4 O4 c1cc(cc(c1....
18 1O39 Ki = 0.074 uM 780 C20 H16 N4 O c1ccc(cc1)....
19 1QL7 Ki = 13.4 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
20 2ZDM - 46U C21 H30 N4 O3 [H]/N=C(/c....
21 3NK8 - JKZ C9 H8 F3 N O C1CC2=C(C1....
22 1C2I - BAK C17 H16 N8 O c1cc2c(cc1....
23 1C2E - BAK C17 H16 N8 O c1cc2c(cc1....
24 1G3C Ki = 1.6 uM 109 FE 109 n/a n/a
25 1YP9 Ki = 7700 nM UIZ C31 H32 N4 O3 [H]/N=C(/c....
26 6B6T - BEN C7 H8 N2 [H]/N=C(c1....
27 1V2L Ki = 51 uM BEN C7 H8 N2 [H]/N=C(c1....
28 1Y3X Ki = 7315 nM UIB C26 H32 N4 O3 CC[C@@H]1[....
29 1OYQ Ki = 110 nM T87 C29 H31 N7 O3 [H]/N=C(/c....
30 1XUG Ki = 0.09 uM BAB C17 H19 N8 c1cc2c(cc1....
31 3AAU Ki = 9 uM GZC CU n/a n/a
32 1C5S Ki = 1 uM ESX C9 H9 N2 S c1ccc2c(c1....
33 1V2N Ki = 1.25 uM BBA C23 H28 N4 O c1cc(ccc1C....
34 1XUH - BAO C17 H14 N8 O c1cc2c(cc1....
35 2G8T - MI2 C16 H15 N3 [H]/N=C(c1....
36 2BY8 - BAM C7 H9 N2 c1ccc(cc1)....
37 5MN1 Kd = 3.3 mM 2AP C5 H7 N2 c1cc[nH+]c....
38 1XUK Ki = 19 uM BAB C17 H19 N8 c1cc2c(cc1....
39 1V2J Ki = 566 uM BEN C7 H8 N2 [H]/N=C(c1....
40 5EG4 Ki = 21 nM 5N7 C42 H56 N10 O6 S [H]/N=C(c1....
41 1K1N Kd = 153 nM CCR C29 H39 N5 O7 S Cc1cc(c(c(....
42 1V2M Ki = 51 uM BEN C7 H8 N2 [H]/N=C(c1....
43 1C1T - BAB C17 H19 N8 c1cc2c(cc1....
44 1G3E Ki = 4.2 uM 109 C11 H15 N3 O3 C[C@@H](C(....
45 2FX6 Ki = 200 uM 270 C7 H7 N3 C1=CC2=NC(....
46 2ZQ2 Kd = 276 nM 13U C23 H35 N5 O2 [H]/N=C(/c....
47 1MTW - DX9 C26 H28 N4 O3 [H]/N=C(C)....
48 1QA0 - 270 C7 H7 N3 C1=CC2=NC(....
49 1F0T Ki = 1000 nM PR1 C19 H19 N5 O4 S2 c1cc2c(cc(....
50 1O3E Ki = 0.011 uM 696 C21 H17 N3 O c1ccc(cc1)....
51 1AZ8 - IN4 C20 H24 N4 O2 [H]/N=C(c1....
52 1Y3W Ki = 1680 nM UIP C26 H30 N4 O3 CC[C@@H]1[....
53 2BY9 - BAM C7 H9 N2 c1ccc(cc1)....
54 1QB6 Ki = 870 nM 623 C20 H18 F2 N5 O2 [H]/N=C(/c....
55 1O3N - 785 C15 H11 F3 N4 O2 c1cc2c(cc1....
56 3GY3 Kd = 2.36 uM PNT C19 H24 N4 O2 c1cc(ccc1C....
57 3NKK ic50 = 8.6 uM JLZ C8 H9 F N2 [H]/N=C(/c....
58 3GY4 Kd = 8 uM PBZ C7 H10 N3 c1cc(ccc1C....
59 1TNL Ki = 13.3 mM TPA C9 H12 N c1ccc(cc1)....
60 1C2K - ABI C8 H9 N4 c1cc2c(cc1....
61 1V2K Ki = 0.65 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
62 1O3J Ki = 0.17 uM 334 C15 H13 Br N4 O Cc1cc(c(c(....
63 2BZA Ki = 1.58 mM ABN C7 H9 N c1ccc(cc1)....
64 2ZDK - 50U C22 H32 N4 O2 [H]/N=C(/c....
65 5MNQ Kd = 3.6 uM J3I C21 H32 N6 O2 [H]/N=C(N)....
66 1C5P Ki = 21 uM BAM C7 H9 N2 c1ccc(cc1)....
67 1K1M Kd = 40 nM FD4 C26 H29 N5 O4 S CC(=O)N1CC....
68 6B6R - BEN C7 H8 N2 [H]/N=C(c1....
69 1MTS - BX3 C27 H30 N4 O3 CC(=N)N1CC....
70 1UTO Kd = 5.32 mM PEA C8 H12 N c1ccc(cc1)....
71 3AAS Kd = 31 uM GUS C11 H14 N4 O3 [H]/N=C(N)....
72 1TNK Ki = 32.5 mM PRA C9 H13 N c1ccc(cc1)....
73 3GY7 Kd = 30 uM BEN C7 H8 N2 [H]/N=C(c1....
74 1O30 Ki = 0.17 uM 693 C24 H17 F N4 O5 c1ccc(c(c1....
75 2BY6 - BAM C7 H9 N2 c1ccc(cc1)....
76 2AGG - SIN ALA ALA PRO LYS n/a n/a
77 3GY5 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
78 1S0R - BEN C7 H8 N2 [H]/N=C(c1....
79 6B6N - BEN C7 H8 N2 [H]/N=C(c1....
80 1C5Q Ki = 0.44 uM ESI C9 H8 I N2 S c1cc2c(cc(....
81 3T25 - BEN C7 H8 N2 [H]/N=C(c1....
82 1GHZ Ki = 16 uM 120 C13 H12 N5 O c1cc2c(cc1....
83 1C5U - ESP C8 H8 N3 S c1cc2cc(sc....
84 1N6X - ABN C7 H9 N c1ccc(cc1)....
85 1O2V Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
86 1V2Q Ki = 73.62 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
87 1TNG Ki = 1.17 mM AMC C7 H16 N C1CCC(CC1)....
88 3T26 - BEN C7 H8 N2 [H]/N=C(c1....
89 6FID - BEN C7 H8 N2 [H]/N=C(c1....
90 5MNO Ki = 164 uM MRZ C6 H13 N3 [H]/N=C(N)....
91 4YTA - BEN C7 H8 N2 [H]/N=C(c1....
92 1GI4 Ki = 0.065 uM 122 C14 H13 N4 O c1ccc(c(c1....
93 1BTY - BEN C7 H8 N2 [H]/N=C(c1....
94 1K1P - MEL C22 H31 N5 O4 c1cc(ccc1C....
95 1V2T Ki = 19.56 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
96 1O3G Ki = 0.011 uM 696 C21 H17 N3 O c1ccc(cc1)....
97 2TIO - BEN C7 H8 N2 [H]/N=C(c1....
98 1C2D Ki = 0.0052 uM BAK C17 H16 N8 O c1cc2c(cc1....
99 1C1R Ki = 0.0235 uM BAI C16 H14 N6 c1ccc2c(c1....
100 1C2H - BAK C17 H16 N8 O c1cc2c(cc1....
101 1O36 Ki = 1.1 uM 607 C24 H19 N5 O5 c1ccc(c(c1....
102 2BY7 - BAM C7 H9 N2 c1ccc(cc1)....
103 3GY8 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
104 5T3H - BEN C7 H8 N2 [H]/N=C(c1....
105 3ITI ic50 = 0.27 uM BRV C8 H4 Br3 N O4 c1(c(c(c(c....
106 2ZFS - 12U C22 H33 N5 O2 [H]/N=C(/c....
107 3GY6 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
108 1O3L - 678 C17 H13 Br N3 O3 c1cc2c(cc1....
109 1BJU Ki = 6.2 uM GP6 C14 H13 Cl N4 O [H]/N=C(c1....
110 1XUJ Ki < 1 nM BOZ C17 H18 N8 O Zn c1cc2c(cc1....
111 1TX7 Ki = 25 uM 4CM C8 H11 N2 O2 P C[P@](=O)(....
112 6B6O - BEN C7 H8 N2 [H]/N=C(c1....
113 3M35 - M35 C25 H20 F4 N4 O3 S CS(=O)(=O)....
114 1MTU - BX3 C27 H30 N4 O3 CC(=N)N1CC....
115 1O32 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
116 3T27 - BEN C7 H8 N2 [H]/N=C(c1....
117 5LH4 - 6W4 C32 H34 N6 O2 c1ccc(cc1)....
118 1O2Q Ki = 0.021 uM 991 C20 H20 Cl N3 O2 c1cc(c(c(c....
119 1K1J Kd = 28 nM FD2 C27 H30 N4 O5 S [H]/N=C(/c....
120 5MNN - MRZ C6 H13 N3 [H]/N=C(N)....
121 1C1S - BAB C17 H19 N8 c1cc2c(cc1....
122 1QBO Ki = 18 nM 711 C27 H31 N6 O Cc1[nH]c2c....
123 1V2R Ki = 278.96 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
124 1C5R - ESI C9 H8 I N2 S c1cc2c(cc(....
125 1K1O - IGN C21 H38 N6 O4 C1CCC(CC1)....
126 2ZFT - 10U C20 H29 N5 O2 c1cc(ccc1C....
127 1TIO - BAM C7 H9 N2 c1ccc(cc1)....
128 1V2U Ki = 427 uM BEN C7 H8 N2 [H]/N=C(c1....
129 1MTV - BX3 C27 H30 N4 O3 CC(=N)N1CC....
130 1Y5B Kd = 1.26 uM TL3 C20 H22 N4 O4 c1cc(ccc1C....
131 1G36 Ki = 67 nM R11 C25 H25 N7 [H]/N=C(/c....
132 1O2L - 762 C20 H15 Cl N4 O c1ccc(cc1)....
133 1TX8 Ki = 1800 uM AM4 C8 H10 N2 O2 S CS(=O)(=O)....
134 1GI1 Ki = 3.6 uM BMZ C14 H13 N4 O c1ccc(c(c1....
135 1V2W Ki = 97.79 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
136 1O3H Ki = 0.05 uM 907 C16 H14 Br N3 O Cc1cc(c(c(....
137 4NCY - BEN C7 H8 N2 [H]/N=C(c1....
138 1O35 - 802 C14 H11 F N4 O c1cc2c(cc1....
139 1TNI Ki = 0.1 mM PBN C10 H15 N c1ccc(cc1)....
140 1PPC Ki = 0.69 uM MID C27 H31 N5 O4 S [H]/N=C(/c....
141 1V2S Ki = 68 uM BEN C7 H8 N2 [H]/N=C(c1....
142 1LQE Ki = 1507 nM IMA C34 H36 N5 O2 C[N+](C)(C....
143 1O2S Ki = 3.4 uM CR4 C14 H12 N4 O c1ccc(c(c1....
144 1O3M - 785 C15 H11 F3 N4 O2 c1cc2c(cc1....
145 6E5M - CYS THR LYS SER ILE PRO PRO GLN CYS n/a n/a
146 1O2X Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
147 1O38 Ki = 0.15 uM 653 C22 H22 N5 O c1ccc(cc1)....
148 1G3B Ki = 1.8 uM 108 C11 H15 N3 O3 C[C@@H](C(....
149 1BJV Ki = 13 uM GP8 C20 H18 N4 O2 c1ccc(cc1)....
150 1C1P - BAI C16 H14 N6 c1ccc2c(c1....
151 1C2J - BAK C17 H16 N8 O c1cc2c(cc1....
152 1C2F - BAH C17 H18 N8 O2 c1cc2c(cc1....
153 3LJJ Kd = 300 nM 10U C20 H29 N5 O2 c1cc(ccc1C....
154 1O3I Ki = 0.05 uM 907 C16 H14 Br N3 O Cc1cc(c(c(....
155 1Y3V Ki = 2300 nM UIR C27 H30 N4 O3 c1cc(ccc1[....
156 1UTP Kd = 36 mM PBN C10 H15 N c1ccc(cc1)....
157 2BLV - BEN C7 H8 N2 [H]/N=C(c1....
158 1TNJ Ki = 11 mM PEA C8 H12 N c1ccc(cc1)....
159 3GY2 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
160 6B6S - BEN C7 H8 N2 [H]/N=C(c1....
161 1O2P - 972 C18 H19 Cl N4 O2 CC(C)COc1c....
162 1K1I Kd = 264 nM FD1 C26 H28 N4 O5 S [H]/N=C(c1....
163 1GJ6 Ki = 0.23 uM 132 C21 H17 Cl N3 O c1ccc(cc1)....
164 3LJO Kd = 239 nM 11U C21 H31 N5 O2 [H]/N=C(/c....
165 1O2Y Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
166 1O31 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
167 2BY5 - BAM C7 H9 N2 c1ccc(cc1)....
168 1XUI - BAO C17 H14 N8 O c1cc2c(cc1....
169 1C5T Ki = 80 uM ESP C8 H8 N3 S c1cc2cc(sc....
170 1EB2 Ki = 16 nM BPO C28 H28 N4 O3 [H]/N=C(c1....
171 1O2K Ki = 0.12 uM 656 C18 H20 N4 O2 CC(C)COc1c....
172 5LGO - 6VZ C27 H36 N6 O4 CNC(=O)[C@....
173 1GI0 - BMZ C14 H13 N4 O c1ccc(c(c1....
174 1V2P Ki = 18.45 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
175 1TPS ic50 = 10 nM OSL DLE THR ARG GLU LEU YNM VAL n/a n/a
176 1N6Y - ABN C7 H9 N c1ccc(cc1)....
177 1O34 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
178 2ZDL - 45U C20 H28 N4 O3 [H]/N=C(/c....
179 1PPH Ki = 1.2 uM 0ZG C22 H28 N4 O3 S [H]/N=C(/c....
180 2G5N - 23M C16 H15 N3 [H]/N=C(c1....
181 1G3D Ki = 2.8 uM 108 C11 H15 N3 O3 C[C@@H](C(....
182 5MOO Kd = 48.5 mM WOT C6 H8 N c1ccc(cc1)....
183 1O2U Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
184 1O2R - CR9 C21 H23 F N4 O2 C[C@H]1CCC....
185 3QK1 - BEN C7 H8 N2 [H]/N=C(c1....
186 5MNH Ki = 13.8 uM BAM C7 H9 N2 c1ccc(cc1)....
187 6B6P - BEN C7 H8 N2 [H]/N=C(c1....
188 3T29 - BEN C7 H8 N2 [H]/N=C(c1....
189 6EAT - CYS THR LYS SER ILE PRO PRO GLN CYS n/a n/a
190 1O2H Ki = 0.068 uM CR3 C20 H21 N3 O2 c1cc(c(c(c....
191 1QB9 Ki = 36 nM 806 C31 H31 N5 O [H]/N=C(/C....
192 2BLW - BEN C7 H8 N2 [H]/N=C(c1....
193 1O3B Ki = 0.074 uM 780 C20 H16 N4 O c1ccc(cc1)....
194 1O2Z Ki = 0.78 uM 312 C25 H20 N4 O6 COc1ccccc1....
195 1K1L Kd = 125 nM FD3 C24 H27 N5 O3 S [H]/N=C(/c....
196 1O2O Ki = 0.44 uM 950 C18 H19 F N4 O2 CC(C)COc1c....
197 1C1Q - BAI C16 H14 N6 c1ccc2c(c1....
198 1F0U Ki = 69 nM RPR C27 H30 N4 O3 C[C@H]([C@....
199 1C2G - BAH C17 H18 N8 O2 c1cc2c(cc1....
200 1O37 Ki = 0.15 uM 653 C22 H22 N5 O c1ccc(cc1)....
201 1O3F Ki = 0.011 uM 696 C21 H17 N3 O c1ccc(cc1)....
202 1JIR - AML C5 H13 N CCCCCN
203 1O2N Ki = 0.81 uM 762 C20 H15 Cl N4 O c1ccc(cc1)....
204 1O3O - 785 C15 H11 F3 N4 O2 c1cc2c(cc1....
205 1CE5 Ki = 18.4 uM BEN C7 H8 N2 [H]/N=C(c1....
206 5MNB Kd = 3.3 mM 2AP C5 H7 N2 c1cc[nH+]c....
207 6DZF - BEN C7 H8 N2 [H]/N=C(c1....
208 5LH8 - 6WH C31 H38 N6 O3 COc1cc(ccc....
209 2ZHD - 12U C22 H33 N5 O2 [H]/N=C(/c....
210 1O2J Ki = 0.12 uM 656 C18 H20 N4 O2 CC(C)COc1c....
211 1AQ7 ic50 = 0.9 uM 34H DIL XPR AG2 n/a n/a
212 1O3K Ki = 0.17 uM 334 C15 H13 Br N4 O Cc1cc(c(c(....
213 2G5V - 22M C16 H15 N3 [H]/N=C(c1....
214 1Y5U Kd = 0.22 uM TL4 C20 H22 N4 O4 c1cc(cc(c1....
215 1J8A - BEN C7 H8 N2 [H]/N=C(c1....
216 6B6Q - BEN C7 H8 N2 [H]/N=C(c1....
217 1QB1 Ki = 170 nM 974 C28 H27 F2 N6 O5 Cn1ccnc1c2....
218 1O2W Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
219 1XUF Ki = 0.09 uM BAZ C17 H16 N8 Zn [H]/N=C(c1....
220 1QBN Ki = 1400 nM 688 C22 H17 N5 O5 c1cc(cc(c1....
221 1O33 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
222 1V2O Ki = 18.45 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
223 1C1N - BAM C7 H9 N2 c1ccc(cc1)....
224 1UTN Kd = 0.321 mM ABN C7 H9 N c1ccc(cc1)....
225 4NA8 Ki = 1.5 nM 1T6 C31 H28 N4 O3 [H]/N=C(/c....
226 5WB6 Ki = 0.02 nM 9ZM C31 H26 Cl F N10 O4 COC(=O)Nc1....
227 5Q0H Ki = 12 nM 9F1 C27 H26 Cl F2 N5 O4 Cc1cc(c(c(....
228 5TKT Ki = 5.2 nM 7DS C28 H26 Cl N9 O4 COC(=O)Nc1....
229 4CRG - J4X C22 H18 N6 O [H]/N=C(c1....
230 5EXL Ki = 3.7 nM 5SS C28 H31 N5 O2 c1ccc(cc1)....
231 5E2O Ki = 2 nM 5JM C26 H21 Cl N6 O4 c1ccc(cc1)....
232 4CRB Ki = 0.0022 uM 7P0 C28 H24 Cl N7 O4 c1ccc(cc1)....
233 5TKS Ki = 68 nM 7DL C29 H30 Cl2 N8 O3 COC(=O)Nc1....
234 5Q0E Ki = 0.69 nM 9FD C29 H30 Cl N9 O4 C[C@H]1CCC....
235 4CRE - MVN C10 H8 Cl N O CC1=CC(=O)....
236 4CRA Ki = 0.06 uM XJ8 C29 H25 N5 O4 c1ccc(cc1)....
237 1ZHR - BEN C7 H8 N2 [H]/N=C(c1....
238 5E2P Ki = 1.6 nM 7P0 C28 H24 Cl N7 O4 c1ccc(cc1)....
239 3BG8 - BEN C7 H8 N2 [H]/N=C(c1....
240 4X6P Ki = 5 nM 3YU C28 H23 Cl N10 O c1ccc(cc1)....
241 5Q0D Ki = 1 nM 9EY C27 H26 Cl N9 O4 COC(=O)Nc1....
242 4X6O Ki = 1.9 nM 3Y4 C29 H26 Cl2 N8 O3 COC(=O)Nc1....
243 5EXN Ki = 23 nM 5SU C31 H26 Cl N7 O3 COC(=O)Nc1....
244 4CR9 Ki = 80 uM OTW C10 H11 N3 Cc1cc(nc2c....
245 4CRC Ki = 0.0019 uM OTM C26 H21 Cl N10 O2 c1ccc(cc1)....
246 5QCL Ki = 11 nM BUY C27 H21 Cl N6 O4 c1ccc2c(c1....
247 1ZHM - BEN C7 H8 N2 [H]/N=C(c1....
248 5EXM Ki = 6.3 nM 5ST C29 H34 N4 O3 COC(=O)Nc1....
249 4TY7 Ki = 0.3 nM 39F C26 H30 Cl N7 O c1ccc(cc1)....
250 5QTT Ki = 3.4 nM QEY C30 H29 Cl F N7 O4 C[C@@H]1CC....
251 5QQP Ki = 5.3 nM NR7 C29 H30 Cl N5 O4 COC(=O)Nc1....
252 6C0S Ki = 89 nM EEJ C31 H31 Cl2 N9 O4 CC(=O)N1CC....
253 4CRF Ki = 0.0005 uM R9B C29 H23 Cl N4 O5 c1ccc(cc1)....
254 5QCN Ki = 6 nM BVM C36 H34 Cl N7 O7 CCOC(=O)[C....
255 4X6M Ki = 5.8 nM 3Y3 C27 H26 Cl2 N8 O c1ccc(cc1)....
256 4CR5 Ki = 70 uM 0TU C9 H6 Cl N O c1cc2c(cc1....
257 4CRD Ki = 0.08 uM OTJ C22 H22 Cl2 N8 O3 COC(=O)Nc1....
258 5QCM Ki = 110 nM BVJ C28 H23 Cl F N7 O4 COC(=O)Nc1....
259 5NB6 ic50 = 0.5 uM 8S2 C22 H21 F3 N6 O4 c1ccc2c(c1....
260 6FTY - E7H C20 H24 N4 O2 c1cc2c(cc(....
261 6QMR ic50 = 0.012 uM J6T C23 H23 N O4 c1ccc(c(c1....
262 5NAW ic50 = 0.05 uM 8RZ C23 H20 F3 N5 O4 c1ccc2c(c1....
263 5MT0 Kd = 500 uM QJS C19 H15 F N2 O3 c1ccc(cc1)....
264 6FUG ic50 = 20 uM E85 C18 H17 N7 O c1cc(cc(c1....
265 5NAR ic50 = 0.5 uM 8RW C22 H20 F3 N5 O4 c1ccc2c(c1....
266 5FBE ic50 = 14 uM 5W5 C22 H22 F3 N3 O5 COC(=O)c1c....
267 6FUH ic50 = 75 uM E88 C20 H23 N5 O2 CC(C)[C@@H....
268 5FBI Kd = 1600 uM 5WD C17 H14 N2 O4 c1cc(cc(c1....
269 6QMT ic50 = 0.12 uM J7B C22 H20 N2 O3 c1ccc(c(c1....
270 6FUT ic50 = 54 uM E82 C24 H24 N2 O c1ccc2c(c1....
271 6FUJ ic50 = 120 uM E8B C18 H22 N2 O CC(C)CC(=O....
272 5FCK ic50 = 0.03 uM 5WC C23 H22 Cl F N6 O3 C[C@H](c1c....
273 5NB7 ic50 = 0.006 uM 8NQ C21 H19 Br N6 O3 c1ccc2c(c1....
274 5MT4 Kd = 500 uM M7O C15 H14 N2 O3 c1ccc(cc1)....
275 5NBA ic50 = 0.05 uM 8S5 C22 H19 F4 N5 O4 c1ccc2c(c1....
276 6FUI ic50 = 84 uM E7W C22 H25 N5 O2 c1ccc2c(c1....
277 6FTZ Kd = 1000 uM E7E C17 H16 N4 O2 c1cc(cc(c1....
278 6A8N Ki = 6.8 nM CYS PRO ALA TYR SER ARG TYR ILE GLY CYS n/a n/a
279 1ELC - 0Z3 C26 H34 F3 N4 O3 CC(C)c1ccc....
280 1ELD Ki = 0.2 uM 0Z0 C21 H19 F6 N3 O3 NULL
281 7EST - 0Z2 C18 H21 F6 N3 O3 CC(C)C[C@@....
282 2BD4 - LYS TYR PRO PHE VAL GLU PRO ILE n/a n/a
283 1ELB Ki = 70 nM 0Z4 C23 H36 F3 N4 O3 CC(C)C[C@@....
284 1ELE Ki = 0.14 uM 0QN C17 H19 F6 N3 O3 NULL
285 4GVU ic50 = 30 nM 6NA GLN THR DBU GLJ PHE YNM VAL n/a n/a
286 1NES - ACE ALA PRO ALA n/a n/a
287 2BDB - ALA ALA n/a n/a
288 1BMA Ki = 26 uM 0QH C27 H36 F3 N4 O3 NULL
289 2EST - 2Z5 C18 H23 F6 N4 O3 NULL
290 1ELA Ki = 0.44 uM 0Z1 C22 H32 F3 N4 O3 CC(C)c1ccc....
291 1QR3 ic50 = 0.26 uM ALQ CIR THR DBU GLJ PHE TYJ VAL n/a n/a
292 1BIT - BEN C7 H8 N2 [H]/N=C(c1....
293 1HJ8 - BAM C7 H9 N2 c1ccc(cc1)....
294 1UTL Kd = 3.412 mM PRA C9 H13 N c1ccc(cc1)....
295 2TBS - BEN C7 H8 N2 [H]/N=C(c1....
296 2ZPQ - BEN C7 H8 N2 [H]/N=C(c1....
297 1UTJ Kd = 0.144 mM ABN C7 H9 N c1ccc(cc1)....
298 1UTM Kd = 0.971 mM PEA C8 H12 N c1ccc(cc1)....
299 1MBQ - BEN C7 H8 N2 [H]/N=C(c1....
300 2ZPS - BEN C7 H8 N2 [H]/N=C(c1....
301 2ZPR - BEN C7 H8 N2 [H]/N=C(c1....
302 1L2E - BEN C7 H8 N2 [H]/N=C(c1....
303 3VFE - 0HL C26 H26 N4 O4 S3 [H]/N=C(c1....
304 6QH9 - J3B C13 H16 N4 O2 [H]/N=C(/c....
305 6QFH ic50 = 1.38 uM J08 C23 H22 N6 O [H]/N=C(/c....
306 6QHB - J2W C15 H15 N3 O3 [H]/N=C(/c....
307 6SKC - BEN C7 H8 N2 [H]/N=C(c1....
308 1LO6 - BEN C7 H8 N2 [H]/N=C(c1....
309 6QFF ic50 = 2.04 uM J08 C23 H22 N6 O [H]/N=C(/c....
310 6QHC - 135 C14 H13 N3 O2 [H]/N=C(c1....
311 4D8N ic50 = 1.8 uM 0HM C24 H24 N5 O2 c1ccc(cc1)....
312 6QFG ic50 = 3.01 uM J08 C23 H22 N6 O [H]/N=C(/c....
313 6QHA - J2Q C16 H17 N3 O3 [H]/N=C(/c....
314 3P8G - BEN C7 H8 N2 [H]/N=C(c1....
315 1EAX - BEN C7 H8 N2 [H]/N=C(c1....
316 2GV6 Ki = 0.046 uM 730 C28 H35 N7 O3 S [H]/N=C(c1....
317 4R0I Ki = 0.3 uM 3KM C27 H33 N5 O4 S [H]/N=C(c1....
318 4O97 Ki = 3 nM NTX C29 H34 N6 O3 [H]/N=C(N)....
319 2GV7 Ki = 0.014 uM 672 C36 H54 N8 O4 S [H]/N=C(c1....
320 4O9V Ki = 10 nM NT4 C27 H30 N6 O3 [H]/N=C(N)....
321 1IAU Ki = 80 nM ACE ILE GLU PRO ASJ n/a n/a
322 1ANE - BEN C7 H8 N2 [H]/N=C(c1....
323 1J16 Ki = 143 uM BEN C7 H8 N2 [H]/N=C(c1....
324 1J14 Ki = 32.2 uM BEN C7 H8 N2 [H]/N=C(c1....
325 1BRA Ki = 15000 uM BEN C7 H8 N2 [H]/N=C(c1....
326 1J15 Ki = 143 uM BEN C7 H8 N2 [H]/N=C(c1....
327 1TRM - BEN C7 H8 N2 [H]/N=C(c1....
328 1J17 Ki = 6.05 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
329 1ANC - BEN C7 H8 N2 [H]/N=C(c1....
330 1QL9 Ki = 4.45 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
331 1DPO - BEN C7 H8 N2 [H]/N=C(c1....
332 1AND - BEN C7 H8 N2 [H]/N=C(c1....
333 1W0Z Ki = 21 nM SI1 C18 H29 N5 O5 S [H]/N=C(c1....
334 4ZHL Kd = 0.0147 uM CYS PRO ALA TYR SER ARG TYR ILE GLY CYS n/a n/a
335 2VIV ic50 = 520 nM VG2 C22 H28 Cl N3 O2 Cc1cc(cc(c....
336 1SC8 Ki = 36 nM 2IN C20 H25 N5 O5 S c1ccc(cc1)....
337 1OWE ic50 ~ 0.631 uM 675 C18 H15 N3 O [H]/N=C(/c....
338 4X1Q - CYS PRO ALA TYR SER ARG TYR LEU ASP CYS n/a n/a
339 2VIP ic50 = 5.2 uM L1R C18 H20 Cl2 N2 O3 CC(C)Oc1cc....
340 5ZAF Ki = 166 nM 28I C16 H21 N7 O2 [H]/N=C(N)....
341 1SQT Ki = 0.63 uM UI3 C16 H16 N4 O3 S [H]/N=C(/c....
342 1W13 Ki = 2 nM SM1 C21 H28 N6 O5 S [H]/N=C(/N....
343 1OWH Ki ~ 40 nM 239 C19 H18 N4 O [H]/N=C(/c....
344 1EJN Ki = 2.4 uM AGB C19 H27 N5 O [H]/N=C(/N....
345 4ZHM Kd = 0.00081 uM MRZ CYS PRO ALA TYR SER ALA TYR ILE GLY CYS n/a n/a
346 2VIN ic50 > 1 mM 505 C11 H17 N O Cc1cccc(c1....
347 5ZA8 Ki = 508 nM 27I C16 H23 N9 O [H]/N=C(/N....
348 5ZA7 Ki = 1356 nM HMX C12 H18 Cl N7 O C1CCCN(CC1....
349 4X0W - MRZ CYS PRO ALA TYR SER DAL TYR LEU ASP CYS n/a n/a
350 1U6Q - 745 C20 H18 N2 [H]/N=C(/c....
351 5ZA9 Ki = 183 nM 50I C20 H23 N7 O2 [H]/N=C(/N....
352 2VIQ ic50 = 1.3 uM D55 C21 H28 N2 O4 CCOc1ccc(c....
353 4X1P - CYS PRO ALA TYR SER DAL TYR LEU ASP CYS MRZ n/a n/a
354 6NMB Ki = 2.01 mM AMH C8 H15 N O2 C1CC(CCC1C....
355 5ZAG Ki = 108 nM 94I C16 H21 N9 O [H]/N=C(N)....
356 5ZC5 Ki = 88 nM 09I C20 H22 F N7 O2 [H]/N=C(/N....
357 1VJ9 Ki = 0.028 uM 5IN C28 H33 N5 O6 S c1ccc(cc1)....
358 1F5K Ki = 180 uM BAM C7 H9 N2 c1ccc(cc1)....
359 5ZAE Ki = 156 nM EAU C16 H21 N7 O2 [H]/N=C(/N....
360 1OWD ic50 ~ 6.3 nM 497 C23 H24 N4 O CC[C@H]1CN....
361 2VNT Ki = 9.9 nM QGG C15 H16 Cl N5 O4 S c1cc2c(cc1....
362 2VIO ic50 = 40 uM L1O C9 H9 Cl2 N O3 c1c(cc(c(c....
363 1F5L Ki = 5.3 uM AMR C6 H8 Cl N7 O c1(c(nc(c(....
364 5ZAJ Ki = 46 nM 32I C18 H25 N9 O3 [H]/N=C(/N....
365 2R2W Ki = 34 uM 4PG C15 H15 N3 O [H]/N=C(/N....
366 2VIW ic50 = 72 nM D56 C24 H32 Cl N3 O3 CCOc1c(cc(....
367 1W11 Ki = 6 nM SK1 C21 H27 N5 O5 S [H]/N=C(c1....
368 1SQA Ki = 0.00062 uM UI1 C23 H21 N7 O c1cnc(nc1)....
369 1VJA Ki = 0.02 uM 7IN C21 H27 N5 O6 S c1ccc(cc1)....
370 1SQO Ki ~ 0.035 uM UI2 C15 H13 N5 c1cc2ccc(c....
371 1GDN - GLY ALA LYS n/a n/a
372 1FY5 - GLY ALA LYS n/a n/a
373 1FY4 - GLY ALA ARG n/a n/a
374 1PQ8 - GLY GLY ARG n/a n/a
375 1FN8 - GLY ALA ARG n/a n/a
376 1PQ7 - ARG C6 H15 N4 O2 C(C[C@@H](....
377 1PQ5 - ARG C6 H15 N4 O2 C(C[C@@H](....
378 1H4W Ki = 22 uM BEN C7 H8 N2 [H]/N=C(c1....
379 5TP0 Ki = 3.66 uM BRN C14 H15 N7 c1cc(ccc1C....
380 1T32 Ki = 38 nM OHH C40 H35 N2 O6 P CN(C1CCN(C....
381 4K60 ic50 = 570 uM 1P8 C8 H6 Br N O c1cc2c(cc1....
382 1T31 Ki = 2.3 nM OHH C40 H35 N2 O6 P CN(C1CCN(C....
383 4K5Z - 1P7 C8 H6 Cl N O c1cc2c(cc1....
384 3N7O Ki = 1.6 nM N7O C19 H15 Cl F2 N O3 P S C[P@@](=O)....
385 3S0N ic50 = 180 nM 0BB C21 H20 N2 O3 S Cc1cccc2c1....
386 5YJM ic50 = 0.0089 uM 8W3 C30 H32 Cl N5 O6 CC[C@H](c1....
387 4K2Y ic50 = 470 uM ES2 C8 H6 Cl N O c1cc2c(cc1....
388 5YJP ic50 = 0.24 uM 8W6 C26 H31 Cl N4 O6 CC[C@H](c1....
389 4K69 ic50 = 0.04 uM 1P9 C22 H22 Br N3 O4 CCC[C@@H](....
390 1OSS Ki = 16.4 uM BEN C7 H8 N2 [H]/N=C(c1....
391 3BEU - BEN C7 H8 N2 [H]/N=C(c1....
392 5XWL - ACE THR ARG GLU n/a n/a
393 5XWJ - ACE THR ARG GLU n/a n/a
394 1V6D - PRO ASP AIB LEU AIB LEU ALA TBF NME n/a n/a
395 1YF4 Ki = 5 nM CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 n/a n/a
396 1S6H - 4BZ C8 H10 N2 O [H]/N=C(c1....
397 1S83 - 4HA C4 H12 N O C(CCO)C[NH....
398 1S5S - PG3 C4 H12 N3 O C(CNC(=[NH....
399 5A09 ic50 = 3.5 nM JJD C23 H18 F3 N3 O4 CC1=C([C@H....
400 5A8X ic50 = 6.5 nM IUY C24 H20 F3 N4 O2 CCOC(=O)C1....
401 5ABW ic50 = 17 nM WQQ C26 H24 Cl N3 O5 S Cc1c(c(on1....
402 5A8Y ic50 = 0.17 nM VBM C23 H16 F3 N7 O2 CC1=C([C@H....
403 5A0B ic50 = 5 nM JJX C29 H29 F3 N6 O2 CC1=C([C@H....
404 5A8Z ic50 = 28 nM IUL C21 H16 F3 N5 O2 CN1CC2=C([....
405 3Q77 ic50 = 6 nM 2HY C22 H18 F3 N3 O4 CC1=C([C@H....
406 5A0C ic50 = 0.54 nM JJV C21 H15 F3 N4 O3 S CC1=C([C@H....
407 5A0A Ki = 15 nM JJS C20 H15 F3 N4 O2 CC1=C([C@H....
408 2AIQ - BEN C7 H8 N2 [H]/N=C(c1....
409 2OQ5 - BEN C7 H8 N2 [H]/N=C(c1....
410 5F03 - 5TA C24 H20 Cl N3 O3 c1cc(cc(c1....
411 2ZA5 ic50 = 3.6 nM 2FF C26 H24 N2 O3 c1ccc(cc1)....
412 2FPZ Ki = 110 uM 270 C7 H7 N3 C1=CC2=NC(....
413 2BM2 Ki = 15 nM PM2 C26 H29 N3 O c1ccc(cc1)....
414 3V7T Ki = 62 nM 0GX C23 H28 Br F N2 O2 S CCCOc1c(c(....
415 2ZEB - 11M C23 H24 N2 O2 S2 CSc1c2cccc....
416 4A6L Ki = 10 nM P43 C25 H23 F N2 O2 c1ccc(c(c1....
417 2ZEC - 11N C22 H24 N2 O2 c1ccc(cc1)....
418 4NFE - BEN C7 H8 N2 [H]/N=C(c1....
419 2ANW - BAM C7 H9 N2 c1ccc(cc1)....
420 2ANY - BAM C7 H9 N2 c1ccc(cc1)....
421 5TJX - GBT C29 H33 N7 O3 Cc1c2c(cc(....
422 6O1S - 7SD C23 H25 N7 O Cc1cc(nc(c....
423 6QFE ic50 = 0.08 uM J08 C23 H22 N6 O [H]/N=C(/c....
424 6B74 - BEN C7 H8 N2 [H]/N=C(c1....
425 1A0J - BEN C7 H8 N2 [H]/N=C(c1....
426 2ZGJ - SER SER GLY LYS VAL PRO LEU SER n/a n/a
427 2ZGH - SER SER GLY LYS VAL PRO LEU n/a n/a
428 2BDG - PBZ C7 H10 N3 c1cc(ccc1C....
429 5Y9L ic50 = 1.9 uM 8R3 C24 H28 Cl N5 O5 CN(C)/N=C1....
430 5YJK ic50 = 0.82 uM 8VX C24 H30 Cl N5 O5 S CN(C)/N=C1....
431 5FAH ic50 = 0.7 uM 5VT C26 H29 N3 O3 COc1ccc(cc....
432 3TJV - PRO THR SER TYR ALA GLY ASP ASP SER GLY n/a n/a
433 6AHS ic50 = 1.5 uM 9YO C19 H18 Cl N3 O2 S Cc1ccc2c(c....
434 5ZFI ic50 = 1.2 uM 9C9 C26 H29 Cl2 N7 O2 Cn1cc(cn1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACE ALA PRO ALA; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE ALA PRO ALA 1 1
2 ALA VAL PRO ALA 0.584615 0.916667
3 ACE PRO ALA PRO PHE 0.4875 0.849057
4 ALA PRO THR 0.476923 0.9
5 ACE PRO ALA PRO TYR 0.47561 0.789474
6 ASP SER THR THR PRO ALA PRO THR 0.468354 0.8
7 ILE PRO ILE 0.442857 0.897959
8 PRO GLY PRO LEU PRO ALA 0.44186 0.785714
9 SIN ALA ALA PRO LYS 0.414634 0.843137
10 BOC ALA ALA PRO GLU 0.413793 0.789474
11 ACE GLU VAL ASN ALA PRO VAL LPD 0.40625 0.789474
12 BOC ALA ALA PRO PVA LAC ALA 0.404255 0.737705
13 ALA VAL PRO ILE 0.402597 0.862745
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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