Receptor
PDB id Resolution Class Description Source Keywords
6QH9 2.27 Å EC: 3.4.21.- CRYSTAL STRUCTURE OF HUMAN KALLIKREIN 6 IN COMPLEX WITH GSK3 HOMO SAPIENS PROTEASE INHIBITOR COMPLEX HYDROLASE
Ref.: KALLIKREIN 5 INHIBITORS IDENTIFIED THROUGH STRUCTUR DRUG DESIGN IN SEARCH FOR A TREATMENT FOR NETHERTON SYNDROME. BIOORG. MED. CHEM. LETT. V. 29 821 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
UNX A:301;
Invalid;
none;
submit data
n/a X *
J3B A:303;
B:303;
Valid;
Valid;
none;
none;
submit data
260.292 C13 H16 N4 O2 [H]/N...
J2N A:302;
B:302;
Valid;
Valid;
none;
none;
submit data
260.292 C13 H16 N4 O2 [H]/N...
GOL B:301;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6QFH 1.65 Å EC: 3.4.21.- CRYSTAL STRUCTURE OF HUMAN KALLIKREIN 6 (N217D/I218Y/K224R) WITH GSK144. HOMO SAPIENS PROTEASE INHIBITOR COMPLEX HYDROLASE
Ref.: EVALUATION OF A CRYSTALLOGRAPHIC SURROGATE FOR KALL IN THE DISCOVERY OF NOVEL INHIBITORS FOR NETHERTON ACTA CRYSTALLOGR.,SECT.F V. 75 385 2019
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1L2E - BEN C7 H8 N2 [H]/N=C(c1....
2 3VFE - 0HL C26 H26 N4 O4 S3 [H]/N=C(c1....
3 6QH9 - J3B C13 H16 N4 O2 [H]/N=C(/c....
4 6QFH ic50 = 1.38 uM J08 C23 H22 N6 O [H]/N=C(/c....
5 6QHB - J2W C15 H15 N3 O3 [H]/N=C(/c....
6 6SKC - BEN C7 H8 N2 [H]/N=C(c1....
7 1LO6 - BEN C7 H8 N2 [H]/N=C(c1....
8 6QFF ic50 = 2.04 uM J08 C23 H22 N6 O [H]/N=C(/c....
9 6QHC - 135 C14 H13 N3 O2 [H]/N=C(c1....
10 4D8N ic50 = 1.8 uM 0HM C24 H24 N5 O2 c1ccc(cc1)....
11 6QFG ic50 = 3.01 uM J08 C23 H22 N6 O [H]/N=C(/c....
12 6QHA - J2Q C16 H17 N3 O3 [H]/N=C(/c....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1L2E - BEN C7 H8 N2 [H]/N=C(c1....
2 3VFE - 0HL C26 H26 N4 O4 S3 [H]/N=C(c1....
3 6QH9 - J3B C13 H16 N4 O2 [H]/N=C(/c....
4 6QFH ic50 = 1.38 uM J08 C23 H22 N6 O [H]/N=C(/c....
5 6QHB - J2W C15 H15 N3 O3 [H]/N=C(/c....
6 6SKC - BEN C7 H8 N2 [H]/N=C(c1....
7 1LO6 - BEN C7 H8 N2 [H]/N=C(c1....
8 6QFF ic50 = 2.04 uM J08 C23 H22 N6 O [H]/N=C(/c....
9 6QHC - 135 C14 H13 N3 O2 [H]/N=C(c1....
10 4D8N ic50 = 1.8 uM 0HM C24 H24 N5 O2 c1ccc(cc1)....
11 6QFG ic50 = 3.01 uM J08 C23 H22 N6 O [H]/N=C(/c....
12 6QHA - J2Q C16 H17 N3 O3 [H]/N=C(/c....
50% Homology Family (468)
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 6SV0 - BEN C7 H8 N2 [H]/N=C(c1....
7 1Y5A Ki = 1.33 uM TL2 C20 H22 N4 O4 [H]/N=C(c1....
8 5MNG - BAM C7 H9 N2 c1ccc(cc1)....
9 6SW0 - BEN C7 H8 N2 [H]/N=C(c1....
10 2AYW - ONO C28 H31 N5 O6 CC(C)(C)[C....
11 6SV9 - BEN C7 H8 N2 [H]/N=C(c1....
12 6SVR - BEN C7 H8 N2 [H]/N=C(c1....
13 1Y3Y Ki = 2300 nM UIR C27 H30 N4 O3 c1cc(ccc1[....
14 3PTB - BEN C7 H8 N2 [H]/N=C(c1....
15 5FXL - BEN C7 H8 N2 [H]/N=C(c1....
16 1O2I Ki = 0.052 uM 655 C19 H20 N4 O2 c1cc(c(c(c....
17 1GI6 Ki = 1.7 uM 124 C15 H14 N3 O c1ccc(c(c1....
18 5MON Kd = 3.3 mM 2AP C5 H7 N2 c1cc[nH+]c....
19 1O3D Ki = 0.074 uM 780 C20 H16 N4 O c1ccc(cc1)....
20 5F6M - BEN C7 H8 N2 [H]/N=C(c1....
21 1Y59 Ki = 1.19 uM TL1 C20 H22 N4 O4 c1cc(cc(c1....
22 1O39 Ki = 0.074 uM 780 C20 H16 N4 O c1ccc(cc1)....
23 1QL7 Kd = 15 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
24 2ZDM - 46U C21 H30 N4 O3 [H]/N=C(/c....
25 3NK8 - JKZ C9 H8 F3 N O C1CC2=C(C1....
26 1C2I - BAK C17 H16 N8 O c1cc2c(cc1....
27 1C2E - BAK C17 H16 N8 O c1cc2c(cc1....
28 1G3C Ki = 1.6 uM 109 FE 109 n/a n/a
29 1YP9 Ki = 7700 nM UIZ C31 H32 N4 O3 [H]/N=C(/c....
30 6B6T - BEN C7 H8 N2 [H]/N=C(c1....
31 1V2L Ki = 51 uM BEN C7 H8 N2 [H]/N=C(c1....
32 1Y3X Ki = 7315 nM UIB C26 H32 N4 O3 CC[C@@H]1[....
33 1OYQ Ki = 110 nM T87 C29 H31 N7 O3 [H]/N=C(/c....
34 6SY3 Ki = 497 uM LXW C26 H28 N4 O2 c1ccc(cc1)....
35 1XUG Ki = 0.09 uM BAB C17 H19 N8 c1cc2c(cc1....
36 3AAU Ki = 9 uM GZC CU n/a n/a
37 1C5S Ki = 1 uM ESX C9 H9 N2 S c1ccc2c(c1....
38 1V2N Ki = 1.25 uM BBA C23 H28 N4 O c1cc(ccc1C....
39 1XUH - BAO C17 H14 N8 O c1cc2c(cc1....
40 2G8T - MI2 C16 H15 N3 [H]/N=C(c1....
41 2BY8 - BAM C7 H9 N2 c1ccc(cc1)....
42 5MN1 Kd = 3.3 mM 2AP C5 H7 N2 c1cc[nH+]c....
43 1XUK Ki = 19 uM BAB C17 H19 N8 c1cc2c(cc1....
44 1V2J Ki = 566 uM BEN C7 H8 N2 [H]/N=C(c1....
45 5EG4 Ki = 21 nM 5N7 C42 H56 N10 O6 S [H]/N=C(c1....
46 6SVJ - BEN C7 H8 N2 [H]/N=C(c1....
47 1K1N Kd = 153 nM CCR C29 H39 N5 O7 S Cc1cc(c(c(....
48 1V2M Ki = 51 uM BEN C7 H8 N2 [H]/N=C(c1....
49 1C1T - BAB C17 H19 N8 c1cc2c(cc1....
50 1G3E Ki = 4.2 uM 109 C11 H15 N3 O3 C[C@@H](C(....
51 2FX6 Ki = 200 uM 270 C7 H7 N3 C1=CC2=NC(....
52 2ZQ2 Kd = 276 nM 13U C23 H35 N5 O2 [H]/N=C(/c....
53 1MTW - DX9 C26 H28 N4 O3 [H]/N=C(C)....
54 1QA0 - 270 C7 H7 N3 C1=CC2=NC(....
55 1F0T Ki = 1000 nM PR1 C19 H19 N5 O4 S2 c1cc2c(cc(....
56 1O3E Ki = 0.011 uM 696 C21 H17 N3 O c1ccc(cc1)....
57 1AZ8 - IN4 C20 H24 N4 O2 [H]/N=C(c1....
58 1Y3W Ki = 1680 nM UIP C26 H30 N4 O3 CC[C@@H]1[....
59 2BY9 - BAM C7 H9 N2 c1ccc(cc1)....
60 1QB6 Ki = 870 nM 623 C20 H18 F2 N5 O2 [H]/N=C(/c....
61 1O3N - 785 C15 H11 F3 N4 O2 c1cc2c(cc1....
62 3GY3 Kd = 2.36 uM PNT C19 H24 N4 O2 c1cc(ccc1C....
63 3NKK Kd = 20 uM JLZ C8 H9 F N2 [H]/N=C(/c....
64 3GY4 Kd = 8 uM PBZ C7 H10 N3 c1cc(ccc1C....
65 1TNL Ki = 13.3 mM TPA C9 H12 N c1ccc(cc1)....
66 1C2K - ABI C8 H9 N4 c1cc2c(cc1....
67 1V2K Ki = 0.65 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
68 1O3J Ki = 0.17 uM 334 C15 H13 Br N4 O Cc1cc(c(c(....
69 2BZA Ki = 1.58 mM ABN C7 H9 N c1ccc(cc1)....
70 2ZDK - 50U C22 H32 N4 O2 [H]/N=C(/c....
71 5MNQ Kd = 3.6 uM J3I C21 H32 N6 O2 [H]/N=C(N)....
72 1C5P Ki = 21 uM BAM C7 H9 N2 c1ccc(cc1)....
73 1K1M Kd = 40 nM FD4 C26 H29 N5 O4 S CC(=O)N1CC....
74 6B6R - BEN C7 H8 N2 [H]/N=C(c1....
75 1MTS - BX3 C27 H30 N4 O3 CC(=N)N1CC....
76 1UTO Kd = 5.32 mM PEA C8 H12 N c1ccc(cc1)....
77 3AAS Ki = 31 uM GUS C11 H14 N4 O3 [H]/N=C(N)....
78 1TNK Ki = 32.5 mM PRA C9 H13 N c1ccc(cc1)....
79 3GY7 Kd = 30 uM BEN C7 H8 N2 [H]/N=C(c1....
80 1O30 Ki = 0.17 uM 693 C24 H17 F N4 O5 c1ccc(c(c1....
81 2BY6 - BAM C7 H9 N2 c1ccc(cc1)....
82 2AGG - SIN ALA ALA PRO LYS n/a n/a
83 6T5W Ki = 47 uM J5K C20 H25 N5 O2 c1ccc(cc1)....
84 3GY5 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
85 1S0R - BEN C7 H8 N2 [H]/N=C(c1....
86 6B6N - BEN C7 H8 N2 [H]/N=C(c1....
87 1C5Q Ki = 0.44 uM ESI C9 H8 I N2 S c1cc2c(cc(....
88 3T25 - BEN C7 H8 N2 [H]/N=C(c1....
89 1GHZ Ki = 16 uM 120 C13 H12 N5 O c1cc2c(cc1....
90 1C5U - ESP C8 H8 N3 S c1cc2cc(sc....
91 1N6X - ABN C7 H9 N c1ccc(cc1)....
92 1O2V Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
93 1V2Q Ki = 73.62 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
94 6SV8 - BEN C7 H8 N2 [H]/N=C(c1....
95 1TNG Ki = 1.17 mM AMC C7 H16 N C1CCC(CC1)....
96 3T26 - BEN C7 H8 N2 [H]/N=C(c1....
97 6FID - BEN C7 H8 N2 [H]/N=C(c1....
98 5MNO Kd = 143 uM MRZ C6 H13 N3 [H]/N=C(N)....
99 4YTA - BEN C7 H8 N2 [H]/N=C(c1....
100 1GI4 Ki = 0.065 uM 122 C14 H13 N4 O c1ccc(c(c1....
101 1BTY - BEN C7 H8 N2 [H]/N=C(c1....
102 1K1P - MEL C22 H31 N5 O4 c1cc(ccc1C....
103 1V2T Ki = 19.56 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
104 1O3G Ki = 0.011 uM 696 C21 H17 N3 O c1ccc(cc1)....
105 2TIO - BEN C7 H8 N2 [H]/N=C(c1....
106 1C2D Ki = 0.0052 uM BAK C17 H16 N8 O c1cc2c(cc1....
107 1C1R Ki = 0.0235 uM BAI C16 H14 N6 c1ccc2c(c1....
108 1C2H - BAK C17 H16 N8 O c1cc2c(cc1....
109 1O36 Ki = 1.1 uM 607 C24 H19 N5 O5 c1ccc(c(c1....
110 2BY7 - BAM C7 H9 N2 c1ccc(cc1)....
111 3GY8 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
112 5T3H - BEN C7 H8 N2 [H]/N=C(c1....
113 3ITI ic50 = 0.27 uM BRV C8 H4 Br3 N O4 c1(c(c(c(c....
114 2ZFS - 12U C22 H33 N5 O2 [H]/N=C(/c....
115 3GY6 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
116 1O3L - 678 C17 H13 Br N3 O3 c1cc2c(cc1....
117 1BJU Ki = 6.2 uM GP6 C14 H13 Cl N4 O [H]/N=C(c1....
118 1XUJ Ki < 1 nM BOZ C17 H18 N8 O Zn c1cc2c(cc1....
119 1TX7 Ki = 25 uM 4CM C8 H11 N2 O2 P C[P@](=O)(....
120 6B6O - BEN C7 H8 N2 [H]/N=C(c1....
121 3M35 - M35 C25 H20 F4 N4 O3 S CS(=O)(=O)....
122 1MTU - BX3 C27 H30 N4 O3 CC(=N)N1CC....
123 1O32 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
124 3T27 - BEN C7 H8 N2 [H]/N=C(c1....
125 5LH4 - 6W4 C32 H34 N6 O2 c1ccc(cc1)....
126 1O2Q Ki = 0.021 uM 991 C20 H20 Cl N3 O2 c1cc(c(c(c....
127 1K1J Kd = 28 nM FD2 C27 H30 N4 O5 S [H]/N=C(/c....
128 5MNN - MRZ C6 H13 N3 [H]/N=C(N)....
129 1C1S - BAB C17 H19 N8 c1cc2c(cc1....
130 1QBO Ki = 18 nM 711 C27 H31 N6 O Cc1[nH]c2c....
131 1V2R Ki = 278.96 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
132 1C5R - ESI C9 H8 I N2 S c1cc2c(cc(....
133 6SVV - BEN C7 H8 N2 [H]/N=C(c1....
134 1K1O - IGN C21 H38 N6 O4 C1CCC(CC1)....
135 2ZFT - 10U C20 H29 N5 O2 c1cc(ccc1C....
136 1TIO - BAM C7 H9 N2 c1ccc(cc1)....
137 1V2U Ki = 427 uM BEN C7 H8 N2 [H]/N=C(c1....
138 1MTV - BX3 C27 H30 N4 O3 CC(=N)N1CC....
139 1Y5B Kd = 1.26 uM TL3 C20 H22 N4 O4 c1cc(ccc1C....
140 1G36 Ki = 67 nM R11 C25 H25 N7 [H]/N=C(/c....
141 6SVZ - BEN C7 H8 N2 [H]/N=C(c1....
142 1O2L - 762 C20 H15 Cl N4 O c1ccc(cc1)....
143 1TX8 Ki = 1800 uM AM4 C8 H10 N2 O2 S CS(=O)(=O)....
144 1GI1 Ki = 3.6 uM BMZ C14 H13 N4 O c1ccc(c(c1....
145 1V2W Ki = 97.79 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
146 6SV6 - BEN C7 H8 N2 [H]/N=C(c1....
147 1O3H Ki = 0.05 uM 907 C16 H14 Br N3 O Cc1cc(c(c(....
148 4NCY - BEN C7 H8 N2 [H]/N=C(c1....
149 1O35 - 802 C14 H11 F N4 O c1cc2c(cc1....
150 1PPC Ki = 0.69 uM MID C27 H31 N5 O4 S [H]/N=C(/c....
151 1TNI Ki = 0.1 mM PBN C10 H15 N c1ccc(cc1)....
152 6SVU - BEN C7 H8 N2 [H]/N=C(c1....
153 1V2S Ki = 68 uM BEN C7 H8 N2 [H]/N=C(c1....
154 1LQE Ki = 1507 nM IMA C34 H36 N5 O2 C[N+](C)(C....
155 1O2S Ki = 3.4 uM CR4 C14 H12 N4 O c1ccc(c(c1....
156 1O3M - 785 C15 H11 F3 N4 O2 c1cc2c(cc1....
157 6E5M - CYS THR LYS SER ILE PRO PRO GLN CYS n/a n/a
158 1O2X Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
159 1O38 Ki = 0.15 uM 653 C22 H22 N5 O c1ccc(cc1)....
160 1G3B Ki = 1.8 uM 108 C11 H15 N3 O3 C[C@@H](C(....
161 1BJV Ki = 13 uM GP8 C20 H18 N4 O2 c1ccc(cc1)....
162 1C1P - BAI C16 H14 N6 c1ccc2c(c1....
163 1C2J - BAK C17 H16 N8 O c1cc2c(cc1....
164 1C2F - BAH C17 H18 N8 O2 c1cc2c(cc1....
165 3LJJ Kd = 300 nM 10U C20 H29 N5 O2 c1cc(ccc1C....
166 1O3I Ki = 0.05 uM 907 C16 H14 Br N3 O Cc1cc(c(c(....
167 1Y3V Ki = 2300 nM UIR C27 H30 N4 O3 c1cc(ccc1[....
168 1UTP Kd = 36 mM PBN C10 H15 N c1ccc(cc1)....
169 2BLV - BEN C7 H8 N2 [H]/N=C(c1....
170 6SVG - BEN C7 H8 N2 [H]/N=C(c1....
171 1TNJ Ki = 11 mM PEA C8 H12 N c1ccc(cc1)....
172 3GY2 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
173 6T0M Ki = 39 uM GOZ C20 H26 N6 O2 c1ccc(cc1)....
174 6B6S - BEN C7 H8 N2 [H]/N=C(c1....
175 1O2P - 972 C18 H19 Cl N4 O2 CC(C)COc1c....
176 1K1I Kd = 264 nM FD1 C26 H28 N4 O5 S [H]/N=C(c1....
177 1GJ6 Ki = 0.23 uM 132 C21 H17 Cl N3 O c1ccc(cc1)....
178 3LJO Kd = 239 nM 11U C21 H31 N5 O2 [H]/N=C(/c....
179 1O2Y Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
180 6SVN - BEN C7 H8 N2 [H]/N=C(c1....
181 1O31 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
182 2BY5 - BAM C7 H9 N2 c1ccc(cc1)....
183 1XUI - BAO C17 H14 N8 O c1cc2c(cc1....
184 1C5T Ki = 80 uM ESP C8 H8 N3 S c1cc2cc(sc....
185 1EB2 Ki = 16 nM BPO C28 H28 N4 O3 [H]/N=C(c1....
186 6SVB - BEN C7 H8 N2 [H]/N=C(c1....
187 1O2K Ki = 0.12 uM 656 C18 H20 N4 O2 CC(C)COc1c....
188 5LGO - 6VZ C27 H36 N6 O4 CNC(=O)[C@....
189 1GI0 - BMZ C14 H13 N4 O c1ccc(c(c1....
190 1V2P Ki = 18.45 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
191 1TPS ic50 = 10 nM OSL DLE THR ARG GLU LEU YNM VAL n/a n/a
192 1N6Y - ABN C7 H9 N c1ccc(cc1)....
193 1O34 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
194 6SUX - BEN C7 H8 N2 [H]/N=C(c1....
195 2ZDL - 45U C20 H28 N4 O3 [H]/N=C(/c....
196 1PPH Ki = 1.2 uM 0ZG C22 H28 N4 O3 S [H]/N=C(/c....
197 2G5N - 23M C16 H15 N3 [H]/N=C(c1....
198 1G3D Ki = 2.8 uM 108 C11 H15 N3 O3 C[C@@H](C(....
199 5MOO Kd = 48.5 mM WOT C6 H8 N c1ccc(cc1)....
200 1O2U Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
201 1O2R - CR9 C21 H23 F N4 O2 C[C@H]1CCC....
202 3QK1 - BEN C7 H8 N2 [H]/N=C(c1....
203 6SVX - BEN C7 H8 N2 [H]/N=C(c1....
204 5MNH Kd = 20.7 uM BAM C7 H9 N2 c1ccc(cc1)....
205 6B6P - BEN C7 H8 N2 [H]/N=C(c1....
206 3T29 - BEN C7 H8 N2 [H]/N=C(c1....
207 6EAT - CYS THR LYS SER ILE PRO PRO GLN CYS n/a n/a
208 1O2H Ki = 0.068 uM CR3 C20 H21 N3 O2 c1cc(c(c(c....
209 1QB9 Ki = 36 nM 806 C31 H31 N5 O [H]/N=C(/C....
210 2BLW - BEN C7 H8 N2 [H]/N=C(c1....
211 1O3B Ki = 0.074 uM 780 C20 H16 N4 O c1ccc(cc1)....
212 1O2Z Ki = 0.78 uM 312 C25 H20 N4 O6 COc1ccccc1....
213 1K1L Kd = 125 nM FD3 C24 H27 N5 O3 S [H]/N=C(/c....
214 1O2O Ki = 0.44 uM 950 C18 H19 F N4 O2 CC(C)COc1c....
215 1C1Q - BAI C16 H14 N6 c1ccc2c(c1....
216 1F0U Ki = 69 nM RPR C27 H30 N4 O3 C[C@H]([C@....
217 1C2G - BAH C17 H18 N8 O2 c1cc2c(cc1....
218 1O37 Ki = 0.15 uM 653 C22 H22 N5 O c1ccc(cc1)....
219 1O3F Ki = 0.011 uM 696 C21 H17 N3 O c1ccc(cc1)....
220 1JIR - AML C5 H13 N CCCCCN
221 1O2N Ki = 0.81 uM 762 C20 H15 Cl N4 O c1ccc(cc1)....
222 1O3O - 785 C15 H11 F3 N4 O2 c1cc2c(cc1....
223 1CE5 Ki = 18.4 uM BEN C7 H8 N2 [H]/N=C(c1....
224 5MNB Kd = 3.3 mM 2AP C5 H7 N2 c1cc[nH+]c....
225 6DZF - BEN C7 H8 N2 [H]/N=C(c1....
226 5LH8 - 6WH C31 H38 N6 O3 COc1cc(ccc....
227 2ZHD - 12U C22 H33 N5 O2 [H]/N=C(/c....
228 1O2J Ki = 0.12 uM 656 C18 H20 N4 O2 CC(C)COc1c....
229 1AQ7 ic50 = 0.9 uM 34H DIL XPR AG2 n/a n/a
230 1O3K Ki = 0.17 uM 334 C15 H13 Br N4 O Cc1cc(c(c(....
231 2G5V - 22M C16 H15 N3 [H]/N=C(c1....
232 1Y5U Kd = 0.22 uM TL4 C20 H22 N4 O4 c1cc(cc(c1....
233 6SVI - BEN C7 H8 N2 [H]/N=C(c1....
234 1J8A - BEN C7 H8 N2 [H]/N=C(c1....
235 6B6Q - BEN C7 H8 N2 [H]/N=C(c1....
236 1QB1 Ki = 170 nM 974 C28 H27 F2 N6 O5 Cn1ccnc1c2....
237 1O2W Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
238 1XUF Ki = 0.09 uM BAZ C17 H16 N8 Zn [H]/N=C(c1....
239 1QBN Ki = 1400 nM 688 C22 H17 N5 O5 c1cc(cc(c1....
240 1O33 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
241 1V2O Ki = 18.45 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
242 1C1N - BAM C7 H9 N2 c1ccc(cc1)....
243 1UTN Kd = 0.321 mM ABN C7 H9 N c1ccc(cc1)....
244 6SVD - BEN C7 H8 N2 [H]/N=C(c1....
245 6T0P Ki = 62 uM M6Q C20 H25 N5 O2 c1ccc(cc1)....
246 6SVW - BEN C7 H8 N2 [H]/N=C(c1....
247 4NA8 Ki = 1.5 nM 1T6 C31 H28 N4 O3 [H]/N=C(/c....
248 5WB6 Ki = 0.02 nM 9ZM C31 H26 Cl F N10 O4 COC(=O)Nc1....
249 5Q0H Ki = 12 nM 9F1 C27 H26 Cl F2 N5 O4 Cc1cc(c(c(....
250 5TKT Ki = 3.2 nM 7DS C28 H26 Cl N9 O4 COC(=O)Nc1....
251 4CRG - J4X C22 H18 N6 O [H]/N=C(c1....
252 5EXL Ki = 3.7 nM 5SS C28 H31 N5 O2 c1ccc(cc1)....
253 6TS5 ic50 = 0.003 uM NW2 C27 H29 N O5 CC(C)c1cc(....
254 6VLU Ki = 149.1 nM R2Y C27 H37 F2 N5 O2 CC(C)C[C@H....
255 5E2O Ki = 2 nM 5JM C26 H21 Cl N6 O4 c1ccc(cc1)....
256 4CRB Ki = 0.027 uM 7P0 C28 H24 Cl N7 O4 c1ccc(cc1)....
257 6TS6 ic50 = 0.004 uM NW5 C27 H26 N2 O4 CC(C)(C#N)....
258 5TKS Ki = 68 nM 7DL C29 H30 Cl2 N8 O3 COC(=O)Nc1....
259 5QTY Ki = 2.5 nM QLJ C32 H33 Cl N8 O5 CCOC(=O)[C....
260 5Q0E Ki = 0.69 nM 9FD C29 H30 Cl N9 O4 C[C@H]1CCC....
261 4CRE - MVN C10 H8 Cl N O CC1=CC(=O)....
262 4CRA Ki = 0.06 uM XJ8 C29 H25 N5 O4 c1ccc(cc1)....
263 1ZHR - BEN C7 H8 N2 [H]/N=C(c1....
264 5E2P Ki = 1.6 nM 7P0 C28 H24 Cl N7 O4 c1ccc(cc1)....
265 3BG8 - BEN C7 H8 N2 [H]/N=C(c1....
266 4X6P Ki = 5 nM 3YU C28 H23 Cl N10 O c1ccc(cc1)....
267 5Q0D Ki = 1 nM 9EY C27 H26 Cl N9 O4 COC(=O)Nc1....
268 4X6O Ki = 1.9 nM 3Y4 C29 H26 Cl2 N8 O3 COC(=O)Nc1....
269 5EXN Ki = 23 nM 5SU C31 H26 Cl N7 O3 COC(=O)Nc1....
270 4CR9 Ki = 80 uM OTW C10 H11 N3 Cc1cc(nc2c....
271 6TS4 ic50 = 2.8 uM J7B C22 H20 N2 O3 c1ccc(c(c1....
272 6USY Ki = 0.0004 uM QGS C28 H28 N2 O4 CC(C)c1cc(....
273 4CRC Ki = 0.0019 uM OTM C26 H21 Cl N10 O2 c1ccc(cc1)....
274 5QCL Ki = 11 nM BUY C27 H21 Cl N6 O4 c1ccc2c(c1....
275 1ZHM - BEN C7 H8 N2 [H]/N=C(c1....
276 5EXM Ki = 6.3 nM 5ST C29 H34 N4 O3 COC(=O)Nc1....
277 4TY7 Ki = 0.3 nM 39F C26 H30 Cl N7 O c1ccc(cc1)....
278 5QTT Ki = 3.4 nM QEY C30 H29 Cl F N7 O4 C[C@@H]1CC....
279 6W50 Ki = 0.3 nM SWP C31 H29 Cl F2 N4 O4 C[C@@H]1CC....
280 5QQP Ki = 5.3 nM NR7 C29 H30 Cl N5 O4 COC(=O)Nc1....
281 6C0S Ki = 89 nM EEJ C31 H31 Cl2 N9 O4 CC(=O)N1CC....
282 4CRF Ki = 0.0005 uM R9B C29 H23 Cl N4 O5 c1ccc(cc1)....
283 5QCN Ki = 6 nM BVM C36 H34 Cl N7 O7 CCOC(=O)[C....
284 6VLV Ki = 5.33 nM R3A C19 H25 Cl N6 O4 S [H]/N=C(/N....
285 5QTV Ki = 1.1 nM QLS C28 H27 Cl F3 N9 O3 COC(=O)Nc1....
286 4X6M Ki = 5.8 nM 3Y3 C27 H26 Cl2 N8 O c1ccc(cc1)....
287 5QTW Ki = 0.46 nM QLM C29 H30 Cl N9 O5 COC(=O)[C@....
288 4CR5 Ki = 70 uM 0TU C9 H6 Cl N O c1cc2c(cc1....
289 4CRD Ki = 0.08 uM OTJ C22 H22 Cl2 N8 O3 COC(=O)Nc1....
290 5QCM Ki = 110 nM BVJ C28 H23 Cl F N7 O4 COC(=O)Nc1....
291 5NB6 ic50 = 0.5 uM 8S2 C22 H21 F3 N6 O4 c1ccc2c(c1....
292 6FTY - E7H C20 H24 N4 O2 c1cc2c(cc(....
293 6QMR ic50 = 0.012 uM J6T C23 H23 N O4 c1ccc(c(c1....
294 5NAW ic50 = 0.05 uM 8RZ C23 H20 F3 N5 O4 c1ccc2c(c1....
295 5MT0 Kd ~ 500 uM QJS C19 H15 F N2 O3 c1ccc(cc1)....
296 6FUG Kd = 50 uM E85 C18 H17 N7 O c1cc(cc(c1....
297 5NAR ic50 = 0.5 uM 8RW C22 H20 F3 N5 O4 c1ccc2c(c1....
298 5FBE ic50 = 14 uM 5W5 C22 H22 F3 N3 O5 COC(=O)c1c....
299 6FUH Kd = 170 uM E88 C20 H23 N5 O2 CC(C)[C@@H....
300 5FBI Kd = 1600 uM 5WD C17 H14 N2 O4 c1cc(cc(c1....
301 6QMT ic50 = 0.12 uM J7B C22 H20 N2 O3 c1ccc(c(c1....
302 6FUT Kd = 20 uM E82 C24 H24 N2 O c1ccc2c(c1....
303 6FUJ ic50 = 120 uM E8B C18 H22 N2 O CC(C)CC(=O....
304 5FCK Kd = 0.006 uM 5WC C23 H22 Cl F N6 O3 C[C@H](c1c....
305 5NB7 ic50 = 0.006 uM 8NQ C21 H19 Br N6 O3 c1ccc2c(c1....
306 5MT4 Kd ~ 500 uM M7O C15 H14 N2 O3 c1ccc(cc1)....
307 5NBA ic50 = 0.05 uM 8S5 C22 H19 F4 N5 O4 c1ccc2c(c1....
308 6FUI Kd = 35 uM E7W C22 H25 N5 O2 c1ccc2c(c1....
309 6FTZ Kd = 1000 uM E7E C17 H16 N4 O2 c1cc(cc(c1....
310 6A8N Ki = 6.8 nM CYS PRO ALA TYR SER ARG TYR ILE GLY CYS n/a n/a
311 1ELC - 0Z3 C26 H34 F3 N4 O3 CC(C)c1ccc....
312 1ELD Ki = 0.2 uM 0Z0 C21 H19 F6 N3 O3 NULL
313 7EST - 0Z2 C18 H21 F6 N3 O3 CC(C)C[C@@....
314 2BD4 - LYS TYR PRO PHE VAL GLU PRO ILE n/a n/a
315 1ELB Ki = 70 nM 0Z4 C23 H36 F3 N4 O3 CC(C)C[C@@....
316 6TH7 ic50 = 1.18 nM O4Q 5XU ABA ILE ABA VAL N9K PHA AA4 n/a n/a
317 1ELE Ki = 0.14 uM 0QN C17 H19 F6 N3 O3 NULL
318 4GVU ic50 = 30 nM 6NA GLN THR DBU GLJ PHE YNM VAL n/a n/a
319 1NES - ACE ALA PRO ALA n/a n/a
320 2BDB - ALA ALA n/a n/a
321 1BMA Ki = 26 uM 0QH C27 H36 F3 N4 O3 NULL
322 2EST - 2Z5 C18 H23 F6 N4 O3 NULL
323 1ELA Ki = 0.44 uM 0Z1 C22 H32 F3 N4 O3 CC(C)c1ccc....
324 1QR3 ic50 = 0.26 uM ALQ CIR THR DBU GLJ PHE TYJ VAL n/a n/a
325 1BIT - BEN C7 H8 N2 [H]/N=C(c1....
326 1HJ8 - BAM C7 H9 N2 c1ccc(cc1)....
327 1UTL Ka = 293 M^-1 PRA C9 H13 N c1ccc(cc1)....
328 2TBS - BEN C7 H8 N2 [H]/N=C(c1....
329 2ZPQ - BEN C7 H8 N2 [H]/N=C(c1....
330 1UTJ Kd = 0.144 mM ABN C7 H9 N c1ccc(cc1)....
331 1UTM Ka = 243 M^-1 PEA C8 H12 N c1ccc(cc1)....
332 1MBQ - BEN C7 H8 N2 [H]/N=C(c1....
333 2ZPS - BEN C7 H8 N2 [H]/N=C(c1....
334 2ZPR - BEN C7 H8 N2 [H]/N=C(c1....
335 1L2E - BEN C7 H8 N2 [H]/N=C(c1....
336 3VFE - 0HL C26 H26 N4 O4 S3 [H]/N=C(c1....
337 6QH9 - J3B C13 H16 N4 O2 [H]/N=C(/c....
338 6QFH ic50 = 1.38 uM J08 C23 H22 N6 O [H]/N=C(/c....
339 6QHB - J2W C15 H15 N3 O3 [H]/N=C(/c....
340 6SKC - BEN C7 H8 N2 [H]/N=C(c1....
341 1LO6 - BEN C7 H8 N2 [H]/N=C(c1....
342 6QFF ic50 = 2.04 uM J08 C23 H22 N6 O [H]/N=C(/c....
343 6QHC - 135 C14 H13 N3 O2 [H]/N=C(c1....
344 4D8N ic50 = 1.8 uM 0HM C24 H24 N5 O2 c1ccc(cc1)....
345 6QFG ic50 = 3.01 uM J08 C23 H22 N6 O [H]/N=C(/c....
346 6QHA - J2Q C16 H17 N3 O3 [H]/N=C(/c....
347 3P8G - BEN C7 H8 N2 [H]/N=C(c1....
348 1EAX - BEN C7 H8 N2 [H]/N=C(c1....
349 2GV6 Ki = 0.046 uM 730 C28 H35 N7 O3 S [H]/N=C(c1....
350 4R0I Ki = 0.3 uM 3KM C27 H33 N5 O4 S [H]/N=C(c1....
351 4O97 Ki = 3 nM NTX C29 H34 N6 O3 [H]/N=C(N)....
352 2GV7 Ki = 0.014 uM 672 C36 H54 N8 O4 S [H]/N=C(c1....
353 4O9V Ki = 10 nM NT4 C27 H30 N6 O3 [H]/N=C(N)....
354 1IAU Ki = 80 nM ACE ILE GLU PRO ASJ n/a n/a
355 1ANE - BEN C7 H8 N2 [H]/N=C(c1....
356 1J16 Ki = 143 uM BEN C7 H8 N2 [H]/N=C(c1....
357 1J14 Ki = 32.2 uM BEN C7 H8 N2 [H]/N=C(c1....
358 1BRA Ki = 15000 uM BEN C7 H8 N2 [H]/N=C(c1....
359 1J15 Ki = 143 uM BEN C7 H8 N2 [H]/N=C(c1....
360 1TRM - BEN C7 H8 N2 [H]/N=C(c1....
361 1J17 Ki = 6.05 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
362 1ANC - BEN C7 H8 N2 [H]/N=C(c1....
363 1QL9 Ki = 4.45 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
364 1DPO - BEN C7 H8 N2 [H]/N=C(c1....
365 1AND - BEN C7 H8 N2 [H]/N=C(c1....
366 1W0Z Ki = 21 nM SI1 C18 H29 N5 O5 S [H]/N=C(c1....
367 4ZHL Kd = 0.0147 uM CYS PRO ALA TYR SER ARG TYR ILE GLY CYS n/a n/a
368 2VIV ic50 = 520 nM VG2 C22 H28 Cl N3 O2 Cc1cc(cc(c....
369 1SC8 Ki = 0.036 uM 2IN C20 H25 N5 O5 S c1ccc(cc1)....
370 1OWE Ki = 0.631 uM 675 C18 H15 N3 O [H]/N=C(/c....
371 4X1Q - CYS PRO ALA TYR SER ARG TYR LEU ASP CYS n/a n/a
372 2VIP ic50 = 5.2 uM L1R C18 H20 Cl2 N2 O3 CC(C)Oc1cc....
373 5ZAF Ki = 166 nM 28I C16 H21 N7 O2 [H]/N=C(N)....
374 1SQT Ki = 0.63 uM UI3 C16 H16 N4 O3 S [H]/N=C(/c....
375 1W13 Ki = 2 nM SM1 C21 H28 N6 O5 S [H]/N=C(/N....
376 1OWH Ki = 40 nM 239 C19 H18 N4 O [H]/N=C(/c....
377 1EJN Ki = 2.4 uM AGB C19 H27 N5 O [H]/N=C(/N....
378 4ZHM Kd = 0.00081 uM MRZ CYS PRO ALA TYR SER ALA TYR ILE GLY CYS n/a n/a
379 2VIN ic50 > 1 mM 505 C11 H17 N O Cc1cccc(c1....
380 5ZA8 Ki = 508 nM 27I C16 H23 N9 O [H]/N=C(/N....
381 5ZA7 Ki = 1356 nM HMX C12 H18 Cl N7 O C1CCCN(CC1....
382 4X0W - MRZ CYS PRO ALA TYR SER DAL TYR LEU ASP CYS n/a n/a
383 1U6Q - 745 C20 H18 N2 [H]/N=C(/c....
384 5ZA9 Ki = 183 nM 50I C20 H23 N7 O2 [H]/N=C(/N....
385 2VIQ ic50 = 1.3 uM D55 C21 H28 N2 O4 CCOc1ccc(c....
386 4X1P - CYS PRO ALA TYR SER DAL TYR LEU ASP CYS MRZ n/a n/a
387 6NMB Ki = 2.01 mM AMH C8 H15 N O2 C1CC(CCC1C....
388 5ZAG Ki = 108 nM 94I C16 H21 N9 O [H]/N=C(N)....
389 5ZC5 Ki = 88 nM 09I C20 H22 F N7 O2 [H]/N=C(/N....
390 1VJ9 Ki = 0.028 uM 5IN C28 H33 N5 O6 S c1ccc(cc1)....
391 1F5K Ki = 180 uM BAM C7 H9 N2 c1ccc(cc1)....
392 5ZAE Ki = 156 nM EAU C16 H21 N7 O2 [H]/N=C(/N....
393 1OWD Ki = 6.3 nM 497 C23 H24 N4 O CC[C@H]1CN....
394 2VNT Ki = 9.9 nM QGG C15 H16 Cl N5 O4 S c1cc2c(cc1....
395 2VIO ic50 = 40 uM L1O C9 H9 Cl2 N O3 c1c(cc(c(c....
396 1F5L Ki = 5.3 uM AMR C6 H8 Cl N7 O c1(c(nc(c(....
397 5ZAJ Ki = 42 nM 32I C18 H25 N9 O3 [H]/N=C(/N....
398 2R2W Ki = 34 uM 4PG C15 H15 N3 O [H]/N=C(/N....
399 2VIW ic50 = 72 nM D56 C24 H32 Cl N3 O3 CCOc1c(cc(....
400 1W11 Ki = 6 nM SK1 C21 H27 N5 O5 S [H]/N=C(c1....
401 1SQA Ki = 0.00062 uM UI1 C23 H21 N7 O c1cnc(nc1)....
402 1VJA Ki = 0.02 uM 7IN C21 H27 N5 O6 S c1ccc(cc1)....
403 1SQO Ki = 0.035 uM UI2 C15 H13 N5 c1cc2ccc(c....
404 1GDN - GLY ALA LYS n/a n/a
405 1FY5 - GLY ALA LYS n/a n/a
406 1FY4 - GLY ALA ARG n/a n/a
407 1PQ8 - GLY GLY ARG n/a n/a
408 1FN8 - GLY ALA ARG n/a n/a
409 1PQ7 - ARG C6 H15 N4 O2 C(C[C@@H](....
410 1PQ5 - ARG C6 H15 N4 O2 C(C[C@@H](....
411 1H4W Ki = 22 uM BEN C7 H8 N2 [H]/N=C(c1....
412 5TP0 Ki = 3.66 uM BRN C14 H15 N7 c1cc(ccc1C....
413 1T32 Ki = 38 nM OHH C40 H35 N2 O6 P CN(C1CCN(C....
414 4K60 ic50 = 570 uM 1P8 C8 H6 Br N O c1cc2c(cc1....
415 1T31 Ki = 2.3 nM OHH C40 H35 N2 O6 P CN(C1CCN(C....
416 4K5Z - 1P7 C8 H6 Cl N O c1cc2c(cc1....
417 3N7O Ki = 72 nM N7O C19 H15 Cl F2 N O3 P S C[P@@](=O)....
418 3S0N ic50 = 180 nM 0BB C21 H20 N2 O3 S Cc1cccc2c1....
419 5YJM Kd = 0.000000064 M 8W3 C30 H32 Cl N5 O6 CC[C@H](c1....
420 4K2Y ic50 = 470 uM ES2 C8 H6 Cl N O c1cc2c(cc1....
421 5YJP ic50 = 0.24 uM 8W6 C26 H31 Cl N4 O6 CC[C@H](c1....
422 4K69 ic50 = 0.04 uM 1P9 C22 H22 Br N3 O4 CCC[C@@H](....
423 1OSS Ki = 16.4 uM BEN C7 H8 N2 [H]/N=C(c1....
424 3BEU - BEN C7 H8 N2 [H]/N=C(c1....
425 5XWL - ACE THR ARG GLU n/a n/a
426 5XWJ - ACE THR ARG GLU n/a n/a
427 1V6D - PRO ASP AIB LEU AIB LEU ALA TBF NME n/a n/a
428 1YF4 Ki = 5 nM CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 n/a n/a
429 1S6H - 4BZ C8 H10 N2 O [H]/N=C(c1....
430 1S83 - 4HA C4 H12 N O C(CCO)C[NH....
431 1S5S - PG3 C4 H12 N3 O C(CNC(=[NH....
432 5A09 ic50 = 3.5 nM JJD C23 H18 F3 N3 O4 CC1=C([C@H....
433 5A8X ic50 = 6.5 nM IUY C24 H20 F3 N4 O2 CCOC(=O)C1....
434 5ABW ic50 = 17 nM WQQ C26 H24 Cl N3 O5 S Cc1c(c(on1....
435 5A8Y ic50 = 0.17 nM VBM C23 H16 F3 N7 O2 CC1=C([C@H....
436 5A0B ic50 = 5 nM JJX C29 H29 F3 N6 O2 CC1=C([C@H....
437 5A8Z ic50 = 28 nM IUL C21 H16 F3 N5 O2 CN1CC2=C([....
438 3Q77 ic50 = 6 nM 2HY C22 H18 F3 N3 O4 CC1=C([C@H....
439 5A0C ic50 = 0.54 nM JJV C21 H15 F3 N4 O3 S CC1=C([C@H....
440 5A0A Ki = 15 nM JJS C20 H15 F3 N4 O2 CC1=C([C@H....
441 2AIQ - BEN C7 H8 N2 [H]/N=C(c1....
442 2OQ5 - BEN C7 H8 N2 [H]/N=C(c1....
443 5F03 - 5TA C24 H20 Cl N3 O3 c1cc(cc(c1....
444 2ZA5 Ki = 3.7 nM 2FF C26 H24 N2 O3 c1ccc(cc1)....
445 2FPZ Ki = 110 uM 270 C7 H7 N3 C1=CC2=NC(....
446 2BM2 Ki = 15 nM PM2 C26 H29 N3 O c1ccc(cc1)....
447 3V7T Ki = 62 nM 0GX C23 H28 Br F N2 O2 S CCCOc1c(c(....
448 2ZEB - 11M C23 H24 N2 O2 S2 CSc1c2cccc....
449 4A6L Ki = 10 nM P43 C25 H23 F N2 O2 c1ccc(c(c1....
450 2ZEC - 11N C22 H24 N2 O2 c1ccc(cc1)....
451 4NFE - BEN C7 H8 N2 [H]/N=C(c1....
452 2ANW - BAM C7 H9 N2 c1ccc(cc1)....
453 2ANY - BAM C7 H9 N2 c1ccc(cc1)....
454 5TJX - GBT C29 H33 N7 O3 Cc1c2c(cc(....
455 6O1S - 7SD C23 H25 N7 O Cc1cc(nc(c....
456 6T7P Ki = 0.97 uM MU8 C26 H24 Cl N3 O3 c1ccc(cc1)....
457 6QFE ic50 = 0.08 uM J08 C23 H22 N6 O [H]/N=C(/c....
458 6B74 - BEN C7 H8 N2 [H]/N=C(c1....
459 1A0J - BEN C7 H8 N2 [H]/N=C(c1....
460 2ZGJ - SER SER GLY LYS VAL PRO LEU SER n/a n/a
461 2ZGH - SER SER GLY LYS VAL PRO LEU n/a n/a
462 2BDG - PBZ C7 H10 N3 c1cc(ccc1C....
463 5Y9L ic50 = 1.9 uM 8R3 C24 H28 Cl N5 O5 CN(C)/N=C1....
464 5YJK ic50 = 0.82 uM 8VX C24 H30 Cl N5 O5 S CN(C)/N=C1....
465 5FAH ic50 = 0.7 uM 5VT C26 H29 N3 O3 COc1ccc(cc....
466 3TJV - PRO THR SER TYR ALA GLY ASP ASP SER GLY n/a n/a
467 6AHS ic50 = 1.5 uM 9YO C19 H18 Cl N3 O2 S Cc1ccc2c(c....
468 5ZFI ic50 = 1.2 uM 9C9 C26 H29 Cl2 N7 O2 Cn1cc(cn1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: J3B; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 J3B 1 1
2 J2N 1 1
Ligand no: 2; Ligand: J2N; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 J3B 1 1
2 J2N 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: J3B; Similar ligands found: 160
No: Ligand Similarity coefficient
1 135 0.9902
2 BOS 0.9598
3 J2W 0.9394
4 6XR 0.9303
5 L8N 0.9203
6 K97 0.9202
7 4ZW 0.9155
8 A26 0.9140
9 LWA 0.9138
10 SJR 0.9114
11 MRE 0.9113
12 0NJ 0.9106
13 AZB 0.9059
14 9EG 0.9054
15 124 0.9038
16 LZ4 0.9027
17 MI2 0.9026
18 0S0 0.9022
19 06R 0.9017
20 G2V 0.9015
21 72H 0.9008
22 22M 0.9004
23 VGV 0.8992
24 Y27 0.8988
25 WF4 0.8987
26 W2E 0.8981
27 3K1 0.8978
28 WW3 0.8975
29 STL 0.8975
30 N5B 0.8962
31 4UE 0.8961
32 738 0.8959
33 120 0.8957
34 ZTW 0.8955
35 BXS 0.8951
36 1UR 0.8951
37 361 0.8947
38 31F 0.8945
39 121 0.8943
40 801 0.8943
41 CR4 0.8941
42 122 0.8941
43 BMZ 0.8941
44 CT0 0.8937
45 CIU 0.8933
46 IPJ 0.8931
47 7ZO 0.8925
48 TEF 0.8919
49 PIU 0.8918
50 GJG 0.8915
51 1UT 0.8915
52 1GV 0.8914
53 TFX 0.8911
54 205 0.8910
55 5TU 0.8894
56 BP5 0.8888
57 S45 0.8871
58 29F 0.8871
59 FJR 0.8866
60 4P9 0.8865
61 MQR 0.8862
62 U55 0.8860
63 FTK 0.8858
64 XAV 0.8857
65 BVB 0.8842
66 51P 0.8841
67 DZ1 0.8838
68 1Q2 0.8835
69 E98 0.8832
70 0LA 0.8830
71 5ET 0.8829
72 C0V 0.8822
73 M16 0.8819
74 83D 0.8817
75 PIC 0.8815
76 A64 0.8811
77 P7V 0.8803
78 K3T 0.8802
79 40N 0.8802
80 1Q1 0.8802
81 4K9 0.8801
82 397 0.8798
83 E92 0.8794
84 E8Z 0.8791
85 O53 0.8785
86 MBE 0.8782
87 2L7 0.8780
88 LZJ 0.8780
89 IW5 0.8780
90 ZUF 0.8773
91 907 0.8768
92 23M 0.8767
93 47X 0.8763
94 1HP 0.8759
95 CT7 0.8755
96 1R5 0.8754
97 HMO 0.8749
98 08C 0.8739
99 9JT 0.8730
100 HPX 0.8730
101 94X 0.8722
102 CBE 0.8716
103 VIB 0.8716
104 Q8D 0.8715
105 246 0.8713
106 5VU 0.8711
107 PNA 0.8709
108 HAU 0.8709
109 F36 0.8707
110 HPK 0.8707
111 LR2 0.8705
112 7EL 0.8695
113 LJ5 0.8692
114 NPS 0.8689
115 F08 0.8683
116 RA1 0.8680
117 D64 0.8679
118 ESJ 0.8677
119 JMM 0.8675
120 39R 0.8670
121 S6I 0.8668
122 80R 0.8666
123 JCQ 0.8661
124 NVS 0.8659
125 D26 0.8659
126 J45 0.8651
127 D09 0.8650
128 PFT 0.8648
129 1V0 0.8647
130 G1L 0.8642
131 109 0.8633
132 4FC 0.8632
133 5EZ 0.8630
134 J84 0.8628
135 BCE 0.8619
136 T1N 0.8619
137 Z3R 0.8619
138 2L1 0.8616
139 OSY 0.8608
140 TVZ 0.8600
141 IW3 0.8597
142 5RU 0.8589
143 PNG 0.8583
144 RE2 0.8581
145 J1K 0.8575
146 F7L 0.8572
147 TCT 0.8566
148 HDI 0.8562
149 613 0.8560
150 IEE 0.8559
151 TYP 0.8549
152 68C 0.8547
153 97K 0.8547
154 IW2 0.8547
155 18U 0.8537
156 IW1 0.8534
157 PNW 0.8530
158 334 0.8523
159 S0B 0.8521
160 RYJ 0.8521
Ligand no: 2; Ligand: J2N; Similar ligands found: 186
No: Ligand Similarity coefficient
1 135 0.9990
2 BOS 0.9722
3 0S0 0.9339
4 0NJ 0.9321
5 SJR 0.9270
6 Y27 0.9267
7 LWA 0.9252
8 AZB 0.9246
9 K97 0.9222
10 L8N 0.9214
11 A26 0.9214
12 J2W 0.9206
13 4ZW 0.9186
14 124 0.9126
15 MI2 0.9125
16 136 0.9108
17 MRE 0.9105
18 J2Q 0.9083
19 TEF 0.9082
20 738 0.9065
21 PIU 0.9050
22 23M 0.9048
23 3K1 0.9037
24 N5B 0.9037
25 ZTW 0.9033
26 22M 0.9019
27 TFX 0.9015
28 STL 0.8995
29 121 0.8993
30 72H 0.8983
31 G2V 0.8983
32 LZ4 0.8979
33 7ZO 0.8975
34 M16 0.8969
35 4FC 0.8964
36 4UE 0.8962
37 CT0 0.8955
38 361 0.8954
39 IW3 0.8952
40 BP5 0.8949
41 9EG 0.8938
42 BXS 0.8927
43 IW5 0.8913
44 A64 0.8911
45 397 0.8905
46 WW3 0.8905
47 WF4 0.8903
48 5S9 0.8894
49 47X 0.8894
50 122 0.8886
51 CR4 0.8886
52 BMZ 0.8886
53 120 0.8886
54 801 0.8882
55 PIT 0.8881
56 VGV 0.8879
57 IPJ 0.8872
58 O53 0.8872
59 83D 0.8866
60 CIU 0.8864
61 1Q1 0.8862
62 ZUF 0.8857
63 205 0.8856
64 5EZ 0.8855
65 F08 0.8854
66 J90 0.8853
67 1R5 0.8852
68 S45 0.8848
69 907 0.8847
70 29F 0.8836
71 0LA 0.8835
72 1GV 0.8834
73 2L7 0.8830
74 1UR 0.8827
75 GJG 0.8825
76 U55 0.8824
77 L02 0.8821
78 C0V 0.8818
79 FJR 0.8817
80 T1N 0.8817
81 NVS 0.8816
82 27F 0.8815
83 S6I 0.8810
84 7O8 0.8803
85 KHP 0.8801
86 1V0 0.8800
87 NPS 0.8793
88 PIC 0.8792
89 1UT 0.8790
90 RA1 0.8788
91 334 0.8788
92 OSY 0.8784
93 7EL 0.8784
94 14N 0.8781
95 BVB 0.8780
96 5F4 0.8780
97 LJ5 0.8778
98 ESJ 0.8771
99 5TU 0.8767
100 31F 0.8767
101 DX6 0.8766
102 FJU 0.8764
103 G1L 0.8763
104 IEE 0.8763
105 06R 0.8759
106 W2E 0.8759
107 C4F 0.8754
108 1UA 0.8751
109 5ET 0.8751
110 HMO 0.8751
111 4K9 0.8749
112 MBE 0.8748
113 1UZ 0.8744
114 AP6 0.8742
115 HAU 0.8742
116 Q8D 0.8740
117 9C8 0.8738
118 802 0.8738
119 NNF 0.8737
120 D64 0.8737
121 2OX 0.8731
122 LZJ 0.8729
123 HDI 0.8727
124 P7V 0.8727
125 JP8 0.8724
126 OGY 0.8715
127 9JT 0.8710
128 613 0.8705
129 1PB 0.8705
130 XAV 0.8701
131 1VG 0.8698
132 6H2 0.8696
133 5VU 0.8696
134 08C 0.8696
135 LJ1 0.8695
136 HPX 0.8694
137 HPK 0.8694
138 CT7 0.8693
139 Z3R 0.8692
140 IXG 0.8692
141 4YE 0.8692
142 1Q2 0.8691
143 39R 0.8685
144 697 0.8679
145 EES 0.8672
146 E98 0.8671
147 4P9 0.8670
148 CBE 0.8669
149 RYJ 0.8665
150 WCU 0.8661
151 AT2 0.8657
152 GNK 0.8656
153 RE2 0.8656
154 H75 0.8652
155 C0E 0.8649
156 D26 0.8648
157 DZ1 0.8636
158 DZ3 0.8634
159 S0B 0.8631
160 JCQ 0.8630
161 E92 0.8624
162 BUN 0.8622
163 GNZ 0.8621
164 18U 0.8619
165 TPM 0.8617
166 E8Z 0.8616
167 IY5 0.8616
168 5UN 0.8614
169 9M9 0.8614
170 RYX 0.8607
171 789 0.8594
172 91F 0.8582
173 7EH 0.8579
174 Q8G 0.8573
175 5XM 0.8566
176 DN8 0.8566
177 2ZI 0.8561
178 2JP 0.8560
179 1V8 0.8544
180 Y0R 0.8542
181 5OR 0.8540
182 HPZ 0.8535
183 IW2 0.8534
184 IW1 0.8534
185 1HP 0.8526
186 FMH 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6QFH; Ligand: J08; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 6qfh.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1FIW PBZ 47.2973
Pocket No.: 2; Query (leader) PDB : 6QFH; Ligand: J08; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6qfh.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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