Receptor
PDB id Resolution Class Description Source Keywords
2ANY 1.4 Å EC: 3.4.21.34 EXPRESSION, CRYSTALLIZATION AND THE THREE-DIMENSIONAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN PLASMA K ALLIKREIN: IMPLICATIONS FOR STRUCTURE-BASED DESIGN OF PR OTEASE INHIBITORS HOMO SAPIENS MUTAGENICALLY DEGLYCOSYALTED HUMAN PLASMA KALLIKREIN PROTEASE DOMAIN; TRYPSIN-LIKE SERINE PROTEASE BLOOD CLOTTING HYDROLASE
Ref.: EXPRESSION, CRYSTALLIZATION, AND THREE-DIMENSIONAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN PLASMA KALLIKREIN. J.BIOL.CHEM. V. 280 41077 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BAM A:1;
Valid;
none;
submit data
121.16 C7 H9 N2 c1ccc...
PO4 A:2;
A:3;
A:4;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TZ9 1.7 Å EC: 3.4.21.34 STRUCTURE OF PLASMA KALLIKREIN PROTEASE DOMAIN WITH INHIBITO HOMO SAPIENS SERINE PROTEASE SMALL MOLECULE INHIBITOR HYDROLASE
Ref.: STRUCTURE-GUIDED DESIGN OF NOVEL, POTENT, AND SELEC MACROCYCLIC PLASMA KALLIKREIN INHIBITORS. ACS MED CHEM LETT V. 8 185 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2ANW - BAM C7 H9 N2 c1ccc(cc1)....
2 2ANY - BAM C7 H9 N2 c1ccc(cc1)....
3 5TZ9 ic50 = 2.4 nM 7SD C23 H25 N7 O Cc1cc(nc(c....
4 5TJX - GBT C29 H33 N7 O3 Cc1c2c(cc(....
70% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5TKU Ki = 3.2 nM 7DK C28 H28 Cl N9 O4 COC(=O)Nc1....
2 4NA8 Ki = 1.5 nM 1T6 C31 H28 N4 O3 [H]/N=C(/c....
3 5WB6 Ki = 0.02 nM 9ZM C31 H26 Cl F N10 O4 COC(=O)Nc1....
4 5Q0H Ki = 12 nM 9F1 C27 H26 Cl F2 N5 O4 Cc1cc(c(c(....
5 5TKT Ki = 5.2 nM 7DS C28 H26 Cl N9 O4 COC(=O)Nc1....
6 4CRG - J4X C22 H18 N6 O [H]/N=C(c1....
7 5EXL Ki = 3.7 nM 5SS C28 H31 N5 O2 c1ccc(cc1)....
8 5E2O Ki = 2 nM 5JM C26 H21 Cl N6 O4 c1ccc(cc1)....
9 4CRB Ki = 0.0022 uM 7P0 C28 H24 Cl N7 O4 c1ccc(cc1)....
10 5TKS Ki = 68 nM 7DL C29 H30 Cl2 N8 O3 COC(=O)Nc1....
11 5Q0E Ki = 0.69 nM 9FD C29 H30 Cl N9 O4 C[C@H]1CCC....
12 4CRE - MVN C10 H8 Cl N O CC1=CC(=O)....
13 4CRA Ki = 0.06 uM XJ8 C29 H25 N5 O4 c1ccc(cc1)....
14 1ZHR - BEN C7 H8 N2 [H]/N=C(c1....
15 5E2P Ki = 1.6 nM 7P0 C28 H24 Cl N7 O4 c1ccc(cc1)....
16 3BG8 - BEN C7 H8 N2 [H]/N=C(c1....
17 4X6P Ki = 5 nM 3YU C28 H23 Cl N10 O c1ccc(cc1)....
18 5Q0D Ki = 1 nM 9EY C27 H26 Cl N9 O4 COC(=O)Nc1....
19 4X6O Ki = 1.9 nM 3Y4 C29 H26 Cl2 N8 O3 COC(=O)Nc1....
20 5EXN Ki = 23 nM 5SU C31 H26 Cl N7 O3 COC(=O)Nc1....
21 4CR9 Ki = 80 uM OTW C10 H11 N3 Cc1cc(nc2c....
22 4CRC Ki = 0.0019 uM OTM C26 H21 Cl N10 O2 c1ccc(cc1)....
23 1ZHM - BEN C7 H8 N2 [H]/N=C(c1....
24 5EXM Ki = 6.3 nM 5ST C29 H34 N4 O3 COC(=O)Nc1....
25 4TY7 Ki = 0.3 nM 39F C26 H30 Cl N7 O c1ccc(cc1)....
26 4CRF Ki = 0.0005 uM R9B C29 H23 Cl N4 O5 c1ccc(cc1)....
27 4X6M Ki = 5.8 nM 3Y3 C27 H26 Cl2 N8 O c1ccc(cc1)....
28 4CR5 Ki = 70 uM 0TU C9 H6 Cl N O c1cc2c(cc1....
29 4CRD Ki = 0.08 uM OTJ C22 H22 Cl2 N8 O3 COC(=O)Nc1....
30 2ANW - BAM C7 H9 N2 c1ccc(cc1)....
31 2ANY - BAM C7 H9 N2 c1ccc(cc1)....
32 5TZ9 ic50 = 2.4 nM 7SD C23 H25 N7 O Cc1cc(nc(c....
33 5TJX - GBT C29 H33 N7 O3 Cc1c2c(cc(....
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: BAM; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BAM 1 1
2 BEN 0.52 0.941176
3 PBZ 0.428571 0.85
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TZ9; Ligand: 7SD; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 5tz9.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3R4S SIA 0.01426 0.41867 2.28137
2 5JWI ARG GLU 0.001078 0.43711 3.04183
3 3C3D FO1 0.01513 0.41185 4.18251
4 2XYA 7L4 0.006528 0.41144 4.3956
5 2RBK VN4 0.0274 0.40354 5.36398
6 4IF4 BEF 0.01346 0.4213 6.25
7 2OUA AES 0.000009123 0.57252 11.1702
8 5JXF ARG ASP 0.0007242 0.45409 11.7871
9 4SGA ACE PRO ALA PRO PHE 0.001853 0.43547 13.2597
10 1HPG BOC ALA ALA PRO GLU 0.00324 0.42879 15.508
11 1RDL MMA 0.01328 0.42806 26.5487
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