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Receptor
PDB id Resolution Class Description Source Keywords
4WNO 1.56 Å EC: 2.7.11.1 STRUCTURE OF ULK1 BOUND TO AN INHIBITOR HOMO SAPIENS KINASE AUTOPHAGY INHIBITOR TRANSFERASE-TRANSFERASE INHIBICOMPLEX
Ref.: STRUCTURE OF THE HUMAN AUTOPHAGY INITIATING KINASE COMPLEX WITH POTENT INHIBITORS. ACS CHEM.BIOL. V. 10 257 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3RF A:401;
Valid;
none;
ic50 = 160 nM
357.412 C20 H19 N7 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WNP 1.88 Å EC: 2.7.11.1 STRUCTURE OF ULK1 BOUND TO A POTENT INHIBITOR HOMO SAPIENS KINASE AUTOPHAGY INHIBITOR TRANSFERASE-TRANSFERASE INHIBICOMPLEX
Ref.: STRUCTURE OF THE HUMAN AUTOPHAGY INITIATING KINASE COMPLEX WITH POTENT INHIBITORS. ACS CHEM.BIOL. V. 10 257 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 117 families.
1 4WNO ic50 = 160 nM 3RF C20 H19 N7 c1ccc2c(c1....
2 4WNP ic50 = 8 nM 3RJ C22 H20 N8 c1ccc2c(c1....
3 5CI7 ic50 = 120 nM 51W C18 H24 I N7 O c1cc(cc(c1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 91 families.
1 4WNO ic50 = 160 nM 3RF C20 H19 N7 c1ccc2c(c1....
2 4WNP ic50 = 8 nM 3RJ C22 H20 N8 c1ccc2c(c1....
3 5CI7 ic50 = 120 nM 51W C18 H24 I N7 O c1cc(cc(c1....
50% Homology Family (420)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3IGO - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 3NCG - BK1 C19 H19 N5 CC(C)n1c2c....
3 3MWU - BK3 C22 H24 N6 c1ccc2c(c1....
4 2XF0 ic50 = 30 uM 4UB C15 H11 N5 c1ccc(cc1)....
5 2YM6 ic50 = 0.88 uM YM6 C14 H16 N6 O c1cncc2c1c....
6 6FCK ic50 = 0.031 uM D4Z C20 H22 N4 O c1ccc(cc1)....
7 4QYG ic50 = 0.0041 uM 3DW C22 H21 N5 O2 CN1CCN(CC1....
8 3TKH ic50 = 47 nM 07S C23 H27 N7 O2 S c1cc(cnc1)....
9 2XEZ ic50 = 1.5 uM XEZ C12 H9 N7 c1c[nH]nc1....
10 2HXL ic50 = 12 nM 422 C23 H24 N6 c1cc2c(cc1....
11 5OQ7 ic50 = 0.8743 uM A0Q C24 H26 N4 O2 CN1CCN(CC1....
12 5F4N ic50 = 2.2 nM 5UY C17 H19 N7 O3 COC(=O)c1c....
13 2E9N ic50 = 6.2 nM 76A C29 H27 N3 O3 c1cc(ccc1c....
14 2YM3 ic50 = 1.2 uM YM3 C14 H19 N5 O3 CCOC(=O)c1....
15 2YDI - YDI C16 H20 N4 O3 S CN(C)CCOc1....
16 5OP5 ic50 = 0.4964 uM 3FE C17 H15 N5 O c1cc(cc(c1....
17 3NLB ic50 = 35 nM 5BE C21 H28 N6 O Cc1c(c([nH....
18 3JVR Ki = 1.89 uM AGX C16 H13 Cl2 N3 O2 C[C@@H](c1....
19 2WMX ic50 = 0.86 uM ZY6 C17 H19 N5 O c1ccc(cc1)....
20 2C3J Ki = 0.659 uM DBQ C11 H11 N5 O2 c1c[nH]c2c....
21 2YM7 ic50 = 0.13 uM YM7 C15 H18 N8 c1c(ncnc1N....
22 2X8I ic50 = 0.19 uM X8I C17 H13 N3 O2 CC1=CC2=NN....
23 2YDJ ic50 = 0.005 uM YDJ C17 H19 F N4 O2 S c1cc(cc(c1....
24 4QYE ic50 = 1.2 uM 3DL C17 H12 N2 O3 c1cc(cc(c1....
25 5OP7 - A1K C19 H21 Cl N6 O3 CNc1c2c(c[....
26 5OOP - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
27 5OPR ic50 = 5.8506 uM A3E C21 H26 N6 O CC(C)n1cc(....
28 2BRG ic50 = 6.1 uM DFY C21 H19 N3 O2 CN(CCO)c1c....
29 5OQ5 ic50 = 0.052 uM 4K4 C31 H38 N8 O3 CN1CCN(CC1....
30 2CGU ic50 = 13.4 uM 3A3 C17 H13 N O7 c1cc-2c(cc....
31 2WMR ic50 = 52 uM ZYR C10 H10 N2 O S C1CCc2c(c3....
32 3PA5 ic50 = 2 nM C73 C17 H19 Cl N4 O2 S c1cc(ccc1c....
33 2WMV ic50 = 9.2 uM ZYV C10 H14 N6 O c1[nH]c2c(....
34 5OQ8 ic50 = 4.0577 uM A0Q C24 H26 N4 O2 CN1CCN(CC1....
35 2CGX ic50 = 15.6 uM 3D3 C7 H8 N6 O S c1nc(c2c(n....
36 4QYF - 3DV C17 H13 N3 O3 c1cc(cc(c1....
37 5OPS ic50 = 1.9827 uM A3Q C14 H9 N3 O c1cc(cc(c1....
38 3JVS Ki = 0.146 uM AGY C22 H22 N4 O4 CC(C)(C)c1....
39 2WMW ic50 = 0.39 uM ZYW C11 H14 Br N5 O c1c2c(c(cn....
40 2BR1 Ki = 7.2 uM PFP C22 H21 N3 O4 COc1ccc(cc....
41 2C3L Ki = 0.026 uM IDZ C14 H10 N4 c1ccc2c(c1....
42 5OP2 ic50 = 0.5543 uM A0Q C24 H26 N4 O2 CN1CCN(CC1....
43 2X8E ic50 = 0.014 uM X8E C16 H12 N4 O CC1=CC2=NN....
44 2X8D ic50 = 0.8 uM X8D C11 H9 N3 O CC1=CC2=NN....
45 2YEX ic50 = 0.0001 uM YEX C15 H12 N4 O CC1=CC2=NN....
46 2BRM Ki = 1.3 uM DFZ C20 H18 N4 O c1ccc(cc1)....
47 1NVQ Ki = 5.6 nM UCN C28 H26 N4 O4 C[C@@]12[C....
48 5OOR - STU C28 H26 N4 O3 C[C@@]12[C....
49 3PA4 ic50 = 3 nM C72 C19 H19 Cl N4 O S c1cc(ccc1c....
50 4RVK ic50 = 13.5 nM 3XK C19 H13 N5 O CC(=O)Nc1c....
51 2HOG ic50 = 0.3 nM 710 C24 H25 N7 O c1cc2c(cc1....
52 6FC8 ic50 = 0.012 uM D4Q C19 H19 F N4 O S c1cc(cc(c1....
53 3LFN Ki = 3160 nM A27 C23 H21 N3 O2 CCCC(=O)Nc....
54 3PY1 Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
55 2A4L ic50 = 0.4 uM RRC C19 H26 N6 O CC[C@H](CO....
56 1Y8Y ic50 = 2 uM CT7 C13 H11 Cl N4 O2 S CS(=O)(=O)....
57 6GUH Kd = 26 nM FB8 C18 H21 N5 O2 S Cc1ncc(n1C....
58 1OIR ic50 = 0.032 uM HDY C23 H26 N6 O2 Cc1c(n2ccc....
59 1PXJ - CK2 C9 H10 N4 S Cc1c(sc(n1....
60 2VTO ic50 = 0.14 uM LZ8 C17 H13 F N4 O2 c1ccc(cc1)....
61 2BTR ic50 = 95 nM U73 C13 H15 N3 O S CC(C)C1=CN....
62 2VTA ic50 = 185 uM LZ1 C7 H6 N2 c1ccc2c(c1....
63 3EZR - EZR C26 H27 N7 O CN1CCN(CC1....
64 3ULI ic50 = 0.07 uM 1N3 C21 H25 Br N6 O2 COc1ccc(cc....
65 2DS1 ic50 = 6.4 nM 1CD C22 H21 N5 O3 C[C@@H]1C[....
66 5FP5 - 1Y6 C7 H5 F O2 c1cc(ccc1C....
67 2VTH ic50 = 120 uM LZ2 C10 H9 N O3 S c1cc2c(ccc....
68 1KE5 ic50 = 560 nM LS1 C16 H15 N3 O3 S CNS(=O)(=O....
69 3FZ1 - B98 C13 H15 N3 O2 S COc1ccc2c(....
70 1WCC ic50 = 350 uM CIG C4 H4 Cl N3 c1c(nc(cn1....
71 1PXO Ki = 2 nM CK7 C14 H12 N6 O2 S Cc1c(sc(n1....
72 1H00 ic50 = 38 uM FAP C21 H23 F2 N5 O2 CN(C)C[C@@....
73 2R3R - 6SC C18 H14 Br N5 c1ccc(cc1)....
74 1B39 Kd = 0.12 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
75 3PXF Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
76 3TI1 - B49 C22 H27 F N4 O2 CCN(CC)CCN....
77 2R3G ic50 = 800 nM SC9 C18 H14 F N5 c1ccc(c(c1....
78 2C69 ic50 = 26 uM CT8 C17 H14 Br N6 c1cc(cc(c1....
79 2VTM ic50 ~ 1 mM LZM C7 H4 N4 c1cnc2c(cn....
80 4ERW - STU C28 H26 N4 O3 C[C@@]12[C....
81 1E1V Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
82 2VV9 ic50 = 0.017 uM IM9 C23 H29 N7 O2 Cc1ncc(n1C....
83 5IEV - R0N C18 H23 F3 N4 O3 S C[C@H]([C@....
84 4D1X - ESJ C11 H8 N2 O3 S2 c1cc2c(cc1....
85 5MHQ - 8QT C19 H27 N7 O CC[C@@H]([....
86 2BTS ic50 = 20 nM U32 C12 H15 N3 O2 S2 CC(C)c1cnc....
87 1URW ic50 < 0.003 uM I1P C21 H24 N8 O2 S CN(C)CCCNS....
88 5FP6 - MFZ C11 H7 Cl2 N O c1cc(c2c(c....
89 1CKP - PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
90 1KE6 ic50 = 5.7 nM LS2 C17 H15 N5 O3 S2 CNS(=O)(=O....
91 2C6K ic50 = 0.73 uM DT2 C17 H21 N7 O2 S c1cc(ccc1N....
92 2R3Q - 5SC C19 H16 Br N5 O Cc1ccccc1c....
93 1OIT ic50 < 0.003 uM HDT C17 H14 N6 O2 S c1ccn2c(c1....
94 3NS9 ic50 = 0.003 uM NS9 C20 H27 N5 O3 CC(C)c1cnn....
95 1H01 ic50 = 22 uM FAL C21 H23 Cl2 N5 O2 CN(C)C[C@H....
96 2EXM - ZIP C10 H13 N5 CC(=CCNc1c....
97 4BGH ic50 = 4 nM 3I6 C13 H16 Br N5 O3 S C[C@H](CO)....
98 2R3F ic50 = 500 nM SC8 C18 H13 Cl2 N5 c1cc(c(c(c....
99 1GII - 1PU C17 H16 N4 O2 c1ccnc(c1)....
100 2R64 ic50 = 0.03 uM 740 C23 H27 N5 O3 S c1cc(ccc1C....
101 5A14 - LQ5 C24 H26 F3 N7 O2 CN1CCN(CC1....
102 2C6L ic50 = 0.27 uM DT4 C17 H22 N8 O2 S c1cc(ccc1N....
103 2W06 - FRV C18 H20 N6 O2 S Cc1ncc(n1C....
104 4EZ7 - STU C28 H26 N4 O3 C[C@@]12[C....
105 5D1J ic50 = 48 nM 56H C17 H24 N4 O2 S2 CC(C)(C)c1....
106 5IEY - 6AE C14 H19 N5 O3 S C[C@H]([C@....
107 2VTT ic50 = 0.044 uM LZD C16 H17 F2 N5 O2 c1cc(c(c(c....
108 2VU3 ic50 = 0.047 uM LZE C16 H17 Cl2 N5 O2 c1cc(c(c(c....
109 2B54 - D05 C20 H15 Cl3 N4 O3 CCc1c2c(n(....
110 1GZ8 - MBP C10 H13 N5 O2 CC(C)C(=O)....
111 3PY0 ic50 = 0.13 uM SU9 C13 H11 N3 O2 COc1ccc2c(....
112 2VTR ic50 = 1.5 uM LZB C10 H10 Cl N5 CC(C)Nc1cc....
113 1E1X Ki = 1.3 uM NW1 C11 H17 N5 O2 C1CCC(CC1)....
114 3UNJ ic50 = 11 uM 0BX C17 H14 N4 O2 c1ccc(cc1)....
115 2A0C - CK9 C19 H26 N6 O2 CC[C@H](CO....
116 3TIY - TIY C11 H8 O5 c1c2c(c(c(....
117 2R3I ic50 = 1000 nM SCF C18 H14 F N5 c1ccc(c(c1....
118 1VYZ ic50 = 290 nM N5B C13 H13 N3 O c1ccc(cc1)....
119 3WBL ic50 = 23 uM PDY C20 H26 N6 O CCOc1ccc(c....
120 4RJ3 ic50 = 93 nM 3QS C22 H28 N6 O COC1CCN(CC....
121 2VTN ic50 = 0.85 uM LZ7 C12 H11 F N4 O2 CC(=O)Nc1c....
122 1AQ1 - STU C28 H26 N4 O3 C[C@@]12[C....
123 2C6M ic50 = 0.35 uM DT5 C17 H20 N6 O3 S c1cc(ccc1N....
124 2R3L ic50 = 100 nM SCW C18 H14 Br N5 c1ccc(cc1)....
125 1H08 - BYP BWP n/a n/a
126 1B38 Kd = 0.254 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
127 2B52 ic50 = 8 nM D42 C21 H23 N7 O2 S Cc1c(sc(n1....
128 1PXL - CK4 C16 H13 F3 N4 S Cc1c(sc(n1....
129 3S2P ic50 = 0.068 uM PMU C17 H22 N4 O3 CC(C)c1cc(....
130 2R3O ic50 = 600 nM 2SC C19 H17 N5 O c1ccc(cc1)....
131 3IGG ic50 = 95 nM EFQ C16 H19 N3 O3 COc1ccc(cc....
132 1R78 ic50 = 3 nM FMD C20 H20 F N3 O4 C[C@H]([C@....
133 2FVD Ki = 0.003 uM LIA C18 H21 F2 N5 O4 S COc1ccc(c(....
134 2VTL ic50 = 97 uM LZ5 C10 H9 N3 O c1ccc(cc1)....
135 1KE9 ic50 = 660 nM LS5 C16 H15 N5 O3 S c1ccc2c(c1....
136 1PYE ic50 = 0.32 uM PM1 C21 H13 F2 N3 O2 c1ccc(cc1)....
137 4EZ3 - 0S0 C11 H10 N4 O4 S c1cc(ccc1/....
138 1H07 ic50 = 3 uM MFP C24 H27 Br N6 O2 Cc1ccc(c(c....
139 2B53 ic50 = 0.6 uM D23 C19 H19 F3 N4 CC(C)(C)Nc....
140 6GUK Kd = 725 nM FC8 C19 H24 Cl N7 CCn1cnc2c1....
141 2DUV ic50 = 0.087 uM 371 C19 H17 N O7 S Cc1cc2c(c(....
142 4D1Z - WG8 C13 H10 N2 O3 S c1cc2ccc(n....
143 4ACM Ki = 210 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
144 2C5Y ic50 = 0.25 uM MTW C19 H15 N7 O2 c1cc(cc(c1....
145 2R3K ic50 = 100 nM SCQ C18 H14 Br N5 c1ccc(cc1)....
146 2V0D - C53 C9 H7 N3 O S [H]/N=C1/N....
147 2W1H ic50 = 0.052 uM L0F C17 H13 N5 O c1ccc(cc1)....
148 1Y91 ic50 = 0.059 uM CT9 C23 H33 N7 O2 S CC(C)c1cnn....
149 4FII - ARG PRO LYS PRO LEU VAL ASP PRO n/a n/a
150 4NJD ic50 = 0.79 uM NJD C21 H20 N8 O COc1nc(nc(....
151 4JDK - ARG ARG ARG ARG SER TRP TYR n/a n/a
152 5XVG Ki = 0.009 uM 8FX C20 H22 Cl N7 O C[C@@H]1CN....
153 2ZV2 - 609 C19 H10 N2 O3 c1ccc2c(c1....
154 4ONA ic50 = 0.002 uM UW1 C19 H23 N5 O2 CCOc1ccc2c....
155 4JBV ic50 = 0.003 uM V68 C26 H32 N6 O CC(C)COc1c....
156 3NYV - DTQ C16 H15 N3 O3 COc1cc2c(c....
157 3T3U Ki = 0.0025 uM BK6 C22 H24 N6 O COc1ccc2cc....
158 3KU2 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
159 4M84 ic50 = 0.049 uM 21E C17 H19 N5 O CC(C)(C)n1....
160 3HX4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
161 3UPX Ki = 0.0075 uM B6A C20 H22 N4 O c1ccc(cc1)....
162 3SXF Ki = 0.0025 uM BK5 C20 H21 N5 O CCOc1ccc2c....
163 3T3V Ki = 0.003 uM BK4 C19 H19 N5 O CC(C)n1c2c....
164 3I7B ic50 = 0.066 uM BK1 C19 H19 N5 CC(C)n1c2c....
165 3V5P Ki = 0.011 uM C88 C19 H24 N6 O Cc1cc(ccc1....
166 3V51 - I76 C25 H22 Cl N5 O CC(C)n1c2c....
167 3UPZ - B5A C11 H16 N6 c1c2c(ncnc....
168 3I7C ic50 = 0.018 uM BK2 C19 H19 N5 CC(C)(C)n1....
169 3V5T - UW9 C24 H30 N6 O CCOc1ccc2c....
170 3N51 - BK3 C22 H24 N6 c1ccc2c(c1....
171 5OTO - AQW C24 H23 Cl2 N3 CCc1ccccc1....
172 3AT4 Kd = 2.26 nM CCK C20 H20 N6 O2 CC(C)Nc1cc....
173 3OWJ Ki = 0.86 uM 1EL C17 H14 N2 O2 Cc1c2c(c(c....
174 6EII - B5W C22 H23 Cl N c1ccc(cc1)....
175 5CU0 - 54R C18 H21 Cl N2 O CC(=O)NCCC....
176 5H8E ic50 < 0.003 uM 5Y3 C21 H25 N9 O CC(=O)Nc1c....
177 5OWH - B0K C10 H9 Br4 N3 c1nc2c(n1C....
178 3WAR - NIO C6 H5 N O2 c1cc(cnc1)....
179 5MOE Kd = 500 uM OQC C11 H10 Cl N O c1cc(c(cc1....
180 5OUE - AVZ C18 H19 Cl N3 c1ccc(cc1)....
181 5MOD Kd = 300 uM 86L C10 H14 Cl N O CC(C)Oc1cc....
182 5OWL - B0K C10 H9 Br4 N3 c1nc2c(n1C....
183 5CU3 Kd = 0.32 uM 54S C26 H26 Cl N3 O4 c1ccc(cc1)....
184 5OTR - AU8 C13 H12 Cl2 N c1ccc(cc1)....
185 4KWP Ki = 0.04 uM EXX C12 H10 Br4 N2 O3 c1nc2c(n1[....
186 5OSL - A9K C13 H12 Cl N O c1ccc(c(c1....
187 5N9N Ki = 0.4 nM KC5 C20 H15 Cl2 N O4 COc1ccc(cc....
188 5CSP Kd = 58 uM 54G C8 H8 O3 Cc1ccc(c(c....
189 5CTP - 54R C18 H21 Cl N2 O CC(=O)NCCC....
190 5MOW - BR9 C5 H6 Br N3 c1c(cnc(c1....
191 4UB7 Ki = 2.5 nM 3G5 C16 H8 Br2 O5 c1cc(ccc1C....
192 5MMF - JMB C16 H19 Cl N CCC[NH2+]C....
193 5OTH - AQ8 C25 H26 Cl N3 O CCc1ccccc1....
194 1PJK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
195 3NSZ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
196 5OTI - AOK C25 H26 Cl N3 CCc1ccccc1....
197 3AXW - TID C9 H7 N3 O2 S c1cc(ccc1c....
198 5MO6 - KXZ C19 H21 Cl N2 O3 c1ccc(cc1)....
199 2PVR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
200 3C13 - EMO C15 H10 O5 Cc1cc2c(c(....
201 5CS6 Kd = 630 uM K82 C10 H14 Cl N O CCCOc1ccc(....
202 3PE2 Ki = 0.175 nM E1B C20 H12 N4 O2 C#Cc1cccc(....
203 5CT0 - 54P C16 H18 Cl N O c1ccc(cc1)....
204 5CU6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
205 5M4C - 7EY C16 H14 N2 O2 S2 Cc1ccc(cc1....
206 5MO7 - YRA C16 H17 Cl N2 O c1ccc(cc1)....
207 5N9L Ki = 15 nM 8QH C20 H15 Cl2 N O3 Cc1ccc(cc1....
208 5OT5 - AWK C25 H26 Cl N3 CCc1ccccc1....
209 3OWK ic50 = 1.5 uM 18E C16 H11 Cl N2 O Cc1cnc(c2c....
210 5MMR - H83 C17 H21 Cl N2 c1ccc(cc1)....
211 5MPJ - J2P C15 H17 Cl N CC[NH2+]Cc....
212 5OQU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
213 6GIH - EZN C15 H13 Cl N2 c1cc(c2cc[....
214 5CSV - GAB C7 H7 N O2 c1cc(cc(c1....
215 5MOT - HBD C7 H7 N O2 c1cc(ccc1C....
216 3R0T ic50 = 0.91 nM FU9 C22 H16 F3 N5 O2 c1cc(cc(c1....
217 3PE1 Ki = 0.38 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
218 3JUH - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
219 5CLP - 42J C8 H9 Cl2 N c1cc(c(cc1....
220 5ORH Kd = 41 uM A4N C14 H14 Cl N Cc1ccccc1c....
221 3H30 Ki = 29.2 uM RFZ C12 H12 Cl2 N2 O4 c1c2c(cc(c....
222 2ZJW ic50 = 0.04 uM REF C14 H6 O8 c1c2c-3c(c....
223 5OSZ - AHK C24 H25 Cl N3 CCc1ccccc1....
224 4GRB ic50 = 17 nM 0XG C19 H18 N4 O4 S CN(C)C(=O)....
225 5OT6 - AJK C19 H20 Cl N2 c1ccc(cc1)....
226 6EHK - AUW C24 H23 Cl2 N3 CCc1ccccc1....
227 3MB7 ic50 = 200 nM 14I C16 H8 O6 c1cc2c(cc(....
228 5OS8 - J27 C14 H14 Cl F N Cc1cc(ccc1....
229 5OTY - AUW C24 H23 Cl2 N3 CCc1ccccc1....
230 5OTD - AOW C24 H24 Cl N4 O2 CCc1ccccc1....
231 6GMD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
232 5CVF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
233 5CX9 - 551 C20 H23 Cl N2 O3 COC(=O)CC(....
234 5OUL - AWE C13 H11 Cl F N c1cc(cc(c1....
235 3SHE - I85 C24 H22 F3 N5 O2 c1cc(cc(c1....
236 5IZJ - 6J9 C10 H13 N5 c1c[nH]c2c....
237 3AG9 Ki = 9 nM A02 C40 H70 N18 O9 [H]/N=C(N)....
238 5IZF Kd = 1.7 nM 6J9 AZ1 DAR ACA DAR NH2 n/a n/a
239 2VZ6 - FEF C20 H19 N3 O4 c1ccc2c(c1....
240 2Z7R ic50 = 3 nM STU C28 H26 N4 O3 C[C@@]12[C....
241 4J8M ic50 = 48 nM CJ5 C26 H25 F3 N8 O c1cc(cc(c1....
242 5ORO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
243 5OS4 Kd = 1665 uM A8H C14 H15 N O2 c1ccc(cc1)....
244 6HJJ ic50 = 1.7 uM G7T C26 H24 F4 N6 O2 Cc1cc(ccc1....
245 5ORS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
246 5ORL - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
247 5DR9 - 5E2 C16 H9 Br Cl N O2 c1cc(cc(c1....
248 4DEA ic50 = 256 nM NHI C18 H14 N4 O4 c1cc(ccc1C....
249 5DN3 Kd = 3.77 uM 5DN C16 H9 Br F N O2 c1cc(cc(c1....
250 5ORP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
251 4DEE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
252 5OSE Kd = 681 uM A98 C6 H9 N3 O2 S2 CCSc1nnc(s....
253 5DNR - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
254 3UOD Kd = 49 nM 0C3 C18 H13 F3 N4 O2 c1ccc(c(c1....
255 3EFW - AK8 C25 H21 F3 N6 O2 Cc1cc(ccc1....
256 5DT0 - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
257 3UO4 Kd = 299 nM 0C0 C23 H18 N4 O2 c1ccc(cc1)....
258 3UP2 Kd = 40 nM 0C8 C18 H13 F3 N4 O3 c1ccc(c(c1....
259 5ORX ic50 = 308 uM A6H C11 H8 Cl2 N2 O c1cc(c(c(c....
260 5ORN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
261 5OS5 ic50 = 108 uM A8K C12 H10 O2 S c1cc(ccc1O....
262 5DR2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
263 3DJ5 - AK5 C21 H20 Br N5 O3 S COc1ccc(cc....
264 3UOL ic50 = 3.1 nM 0C7 C17 H13 Cl N8 c1ccc(c(c1....
265 3D14 ic50 = 22 nM AK1 C19 H15 F3 N6 O S2 c1cc(cc(c1....
266 5OSD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
267 5OS2 Kd = 1821 uM A7K C13 H21 N2 O c1ccc(c(c1....
268 4BN1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
269 2NP8 ic50 = 42 nM CC3 C21 H18 F3 N5 O c1cc(cc(c1....
270 5ORR ic50 = 899 uM A5Q C9 H6 F3 N3 S c1cc(ccc1c....
271 4JBQ - VX6 C23 H28 N8 O S Cc1cc([nH]....
272 5OS3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
273 5DRD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
274 5DPV - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
275 5ORZ ic50 = 245 uM A6W C10 H9 N O2 S2 COC(=O)c1c....
276 4UYN ic50 = 2 nM Y3M C25 H22 N4 O4 S CCOC(=O)c1....
277 5DT3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
278 2WTV Ki = 1.8 nM ZZL C25 H15 Cl F2 N4 O2 c1cc(c(c(c....
279 6HJK ic50 = 25 nM G7W C25 H20 F4 N6 O2 CC(C)n1c2c....
280 3O50 - LJE C24 H17 F3 N4 O2 Cc1cc(ccc1....
281 2J4Z ic50 = 65 nM 626 C23 H24 N6 O2 S CN1CCN(CC1....
282 3LAU ic50 = 0.044 uM OFI C17 H17 N3 O2 CCCC(=O)Nc....
283 3DAJ ic50 = 2.9 uM FXG C22 H29 N7 O2 CCCCNC(=O)....
284 4JBO ic50 = 24 nM WPH C31 H32 N6 O3 CN(C)CCOc1....
285 5ORW Kd = 796 uM A6E C13 H16 F N O2 S c1cc(ccc1O....
286 2C6D - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
287 5OS0 Kd = 2792 uM A6Z C12 H15 Cl N3 c1cc(cc(c1....
288 3K5U ic50 = 309 nM PFQ C20 H17 N3 O2 c1ccc(cc1)....
289 4KS7 - X4Z C25 H28 N8 O S Cc1nc2ccsc....
290 4DGN ic50 = 0.35 uM LU2 C15 H10 O6 c1cc(c(cc1....
291 1M2Q - MNX C13 H7 N O6 c1cc(c2c(c....
292 2OXY - K17 C7 H2 Br4 N2 c1[nH]c2c(....
293 1M2R - MNY C14 H10 N2 O4 c1cc(c2c(c....
294 3KXN - K8X C7 H2 I4 N2 c1[nH]c2c(....
295 1ZOE Ki = 0.04 uM K25 C9 H7 Br4 N3 CN(C)c1[nH....
296 2PVL Ki = 0.024 uM P55 C18 H20 N8 CCN1CCN(CC....
297 1LP4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
298 2PVN Ki = 0.00035 uM P63 C20 H16 N8 O CC(=O)Nc1c....
299 3KXG - K6X C7 H Br5 N2 c12c(c(c(c....
300 3BE9 Ki = 24 nM P04 C19 H21 N7 O c1cc2cc(c1....
301 2OXX - K22 C7 H2 Br4 N2 S c12c(c(c(c....
302 3KXM - K74 C11 H9 Br4 N3 O S CNC(=O)CSc....
303 1LR4 - BEN C7 H8 N2 [H]/N=C(c1....
304 1OM1 Ki = 0.17 uM IQA C17 H12 N2 O3 c1ccc2c(c1....
305 1ZOH Ki = 0.1 uM K44 C10 H7 Br4 N3 C[N@@]1CCn....
306 2PVK Ki = 0.008 uM P45 C19 H14 Cl N7 c1ccc(cc1)....
307 1DAY - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
308 3EH9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
309 1IG1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
310 5AUW ic50 = 8.9 uM QUE C15 H10 O7 c1cc(c(cc1....
311 5AV2 - KMP C15 H10 O6 c1cc(ccc1C....
312 5AUU ic50 = 21 uM LU2 C15 H10 O6 c1cc(c(cc1....
313 3EHA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
314 5AV3 - KMP C15 H10 O6 c1cc(ccc1C....
315 5AUT Kd = 6.7 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
316 5AV0 ic50 = 280 uM 47X C15 H10 O5 c1cc(c(cc1....
317 1JKK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
318 3F5U - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
319 5AV4 - GEN C15 H10 O5 c1cc(ccc1C....
320 5AUX ic50 = 10 uM KMP C15 H10 O6 c1cc(ccc1C....
321 5AUV ic50 = 31 uM AGI C15 H10 O5 c1cc(ccc1C....
322 2XK6 - EQH C18 H21 N3 O2 S c1csc(c1C2....
323 2W5A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
324 5M55 ic50 = 0.24 uM 7GG C17 H20 N6 CCN(CC)/C=....
325 2XNM ic50 = 0.16 uM WGZ C27 H27 F3 N4 O3 S C[C@H](c1c....
326 2XKF ic50 = 0.87 uM BX1 C19 H24 N4 O5 COc1cc(cc(....
327 2JAV ic50 ~ 8 uM 5Z5 C17 H16 Cl N3 O2 Cc1c([nH]c....
328 5M53 ic50 = 0.62 uM 7GJ C21 H26 N6 O2 CN(C)C(=O)....
329 2XK8 ic50 = 2.4 uM 5R1 C21 H21 N3 O6 COc1cc(ccc....
330 2WQO - VGK C21 H20 N2 O5 COc1cc(cc(....
331 2XKE ic50 = 4.2 uM WI2 C17 H20 N4 O3 COc1cccc(c....
332 2XNN - 430 C21 H16 F3 N3 O2 S C[C@H](c1c....
333 2XK7 ic50 = 1.5 uM 30E C21 H28 N4 O5 CC[C@H]1C[....
334 1Z5M ic50 = 30 nM LI8 C23 H31 Br N8 O3 CC(C)(C(=O....
335 5HKM ic50 = 0.013 uM 61Y C16 H15 N7 CCc1cc(nc(....
336 3QD0 ic50 = 0.00000001 M 3Q4 C24 H26 N8 O C[C@@H]1CC....
337 3ORZ - BI4 C27 H26 N4 O2 C[N@]1CCC[....
338 5LVN Kd = 20 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
339 2XCH ic50 = 374 nM CKG C22 H25 N7 O c1c2c(nc(n....
340 4AW0 - MJF C18 H15 Cl O5 c1ccc(cc1)....
341 3OTU - BI4 C27 H26 N4 O2 C[N@]1CCC[....
342 3QCX ic50 = 0.00000001 M 3Q2 C16 H19 N7 O C[C@@H]1CO....
343 1UU3 ic50 = 0.75 uM LY4 C28 H28 N4 O3 CN(C)C[C@@....
344 5LVL Kd = 1.25 uM 537 C14 H8 N2 O c1ccc2c(c1....
345 3QC4 ic50 = 0.002 uM MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
346 3QCY ic50 = 0.00000001 M 3Q3 C22 H22 N8 O2 c1ccc(cc1)....
347 1UU8 ic50 = 9 uM BI1 C25 H24 N4 O2 CN(C)CCCn1....
348 4CT1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
349 4A07 - AZ7 C17 H13 Cl3 N2 O2 c1cc(ccc1[....
350 2X39 ic50 = 30 nM X39 C19 H21 Cl N6 O c1cc(ccc1C....
351 3E87 - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
352 4QNA ic50 = 0.023 uM X11 C9 H9 N5 O c1ccc(c(c1....
353 4QMO ic50 = 0.019 uM 34L C13 H8 N4 O S c1cc2c(c3c....
354 4QMW ic50 = 0.086 uM KS1 C17 H17 N7 c1c[nH]c2c....
355 3A7H - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
356 4QML - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
357 4QO9 ic50 = 0.16 uM 627 C26 H30 N6 O3 CN1CCN(CC1....
358 4QMQ ic50 = 0.26 uM 34U C24 H27 N5 O2 COCCOc1ccc....
359 4EL9 - AFE C21 H20 O10 C[C@H]1[C@....
360 5D9L ic50 = 0.024 uM 583 C15 H12 N2 O2 c1cc(ccc1c....
361 2XK9 ic50 = 0.03 nM XK9 C18 H17 N7 O4 C/C(=NNC(=....
362 2YCS ic50 = 1.36 nM NXP C18 H18 N6 O C/C(=NNC(=....
363 2WTI ic50 = 0.092 uM WTI C18 H15 N3 O3 S c1cc(ccc1c....
364 2YIR ic50 = 0.17 nM YIR C20 H19 N7 O3 [H]/N=C(N)....
365 2XBJ ic50 = 0.86 uM XBJ C23 H27 F N4 O4 CC(C)([C@@....
366 2XM9 ic50 = 0.009 uM LWH C21 H20 N6 O c1ccc2c(c1....
367 2YIQ ic50 = 12.67 nM YIQ C20 H19 N7 O C/C(=NNC(=....
368 2CN5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
369 3HZT - J60 C22 H27 Cl N4 O2 CCN(CC)CCN....
370 4FG8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
371 5L2S - 6ZV C27 H32 F2 N8 CCN1CCN(CC....
372 4AUA ic50 = 7.2 uM 4AU C12 H9 N3 O c1ccc2c(c1....
373 5K00 ic50 = 7.1 nM 6PV C32 H34 N6 O4 COc1cccc(c....
374 5MAG - 7KC C25 H30 N8 O S Cc1nc2ccsc....
375 5IHC ic50 = 0.013 uM 6BB C20 H21 F N4 O c1ccc(c(c1....
376 6BUU - GLY ARG PRO ARG THR THR ZXW PHE ALA GLU n/a n/a
377 3QKM ic50 = 0.038 uM SM9 C31 H43 N5 O4 S CCOCCN(C[C....
378 3CQU ic50 = 151 nM CQU C15 H13 N7 Cc1[nH]c(n....
379 2WEI ic50 = 3.4 nM VGG C17 H21 N5 Cc1cccc(c1....
380 3C0G - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
381 3MFR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
382 4OTI ic50 = 43 nM MI1 C16 H20 N6 O C[C@@H]1CC....
383 3OFM - 4B0 C9 H7 Br4 N3 O C(Cn1c2c(c....
384 5YF9 - NIO C6 H5 N O2 c1cc(cnc1)....
385 5ONI - 9YE C23 H25 N O3 CC(C)n1c2c....
386 3WF7 ic50 = 206 nM FS9 C18 H17 F3 N6 O c1cc(cc(c1....
387 4L3J - 5FI C19 H21 F3 N6 CCc1cncnc1....
388 3WF6 ic50 = 33 nM FZ9 C18 H16 N6 c1ccc2c(c1....
389 4AU8 ic50 = 551 nM Z3R C11 H8 N2 O2 S3 c1ccc2c(c1....
390 6B16 Ki = 32 nM C7Y C19 H20 N8 C[C@@H](c1....
391 5DFP Ki = 22 nM 59U C28 H32 Cl N7 O CCN1c2c(cn....
392 3FXZ ic50 = 130 nM FLL C30 H18 Cl F N5 O4 Ru c1ccc(cc1)....
393 5IME Ki = 4.6 nM 6BZ C22 H22 Cl N7 O2 CC1=NC=CN(....
394 4ZY6 Ki = 5 nM 4T6 C18 H17 Cl N8 c1cc2c(c(c....
395 3Q53 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
396 4EQC ic50 = 0.008 uM XR1 C29 H28 Cl N7 O S CCN1c2c(cn....
397 5JZJ - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
398 5AX9 ic50 = 8 nM 4KT C24 H24 N4 O3 COc1ccc(cc....
399 2J7T - 274 C28 H30 Cl N5 O4 S Cc1c([nH]c....
400 4JQE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
401 4MWH - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
402 4LFI - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
403 3GGF - GVD C22 H19 N7 c1ccc2c(c1....
404 4U44 ic50 = 0.008 uM 3D9 C17 H13 N5 c1ccc(cc1)....
405 3DAK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
406 1QL6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
407 1PHK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
408 3M2W ic50 < 0.003 uM L8I C23 H21 F N4 O CN1CC2(C1)....
409 3BHY - 7CP C18 H18 Cl2 N4 O Cn1c2c(ccc....
410 2J90 - IZA C18 H16 F N3 O CC(C)(C)c1....
411 5VJA - DUK C14 H12 Cl N5 O2 S C[C@H](C(=....
412 5A6N ic50 = 2.1 uM U7E C7 H7 N5 O2 S c1cc(cc(c1....
413 6CMJ ic50 = 5 nM F6J C24 H22 N2 O2 CC(C)Cc1cc....
414 2VN9 - GVD C22 H19 N7 c1ccc2c(c1....
415 4EJN ic50 = 0.005 uM 0R4 C33 H26 F N7 O2 CC(=O)Nc1c....
416 4WNO ic50 = 160 nM 3RF C20 H19 N7 c1ccc2c(c1....
417 4WNP ic50 = 8 nM 3RJ C22 H20 N8 c1ccc2c(c1....
418 5CI7 ic50 = 120 nM 51W C18 H24 I N7 O c1cc(cc(c1....
419 2V7O - DRN C25 H23 N5 O2 S [H]/N=C(/N....
420 3AQV - TAK C24 H25 N5 O c1cc(ccc1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3RF; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 3RF 1 1
2 IHH 0.731707 0.893617
3 3RJ 0.597826 0.911111
4 GVD 0.455446 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WNP; Ligand: 3RJ; Similar sites found with APoc: 455
This union binding pocket(no: 1) in the query (biounit: 4wnp.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1CBK ROI None
2 4CS9 AMP None
3 1UY4 XYP XYP XYP XYP 1.37931
4 5ZCT ANP 1.39373
5 1IOW ADP 1.39373
6 1IOW PHY 1.39373
7 3K5I AIR 1.39373
8 4PZ6 GMP 1.39373
9 3K5I ADP 1.39373
10 3PN1 IVH 1.74216
11 1E4E ADP 1.74216
12 2IV2 MGD 1.74216
13 5EZ1 ICB 1.80505
14 5EXK 5AD 1.81269
15 4XT8 NAP 1.93798
16 6BMN PAP 2.0339
17 5MW8 ATP 2.09059
18 2VPQ ANP 2.09059
19 3HQP OXL 2.09059
20 2VQD AP2 2.09059
21 1QMG DMV 2.09059
22 4XGX ADP 2.09059
23 5TH5 7C5 2.28137
24 6EDK 1YA 2.30415
25 5DZT AMP 2.43902
26 4XYM A12 2.43902
27 3DNT ATP 2.43902
28 1U6R IOM 2.43902
29 4RDL FUC GAL NDG FUC 2.43902
30 4XZ3 ACP 2.43902
31 5DXT 5H5 2.43902
32 2NYA MGD 2.43902
33 5GM1 SAH 2.43902
34 5IL1 SAM 2.43902
35 2QX0 PH2 2.51572
36 2GJN NIS 2.7439
37 5GZ9 ANP 2.78746
38 5I35 ANP 2.78746
39 6FL8 ADP 2.78746
40 6FL8 TIY 2.78746
41 5C4L 4XR 2.78746
42 6C1S EFV 2.78746
43 2V58 LZJ 2.78746
44 4PU5 ANP 2.78746
45 5C4L SIS 2.78746
46 1ZBQ NAD 2.78746
47 1T3Q FAD 2.78746
48 4ZGP ADP 2.78746
49 1GZ6 NAI 2.78746
50 2ZYI STE 2.78746
51 6EL3 NAP 2.78746
52 3H78 BE2 2.78746
53 5Y9D FAD 2.78746
54 4LI4 AMP 2.94118
55 3FSM 2NC 2.95567
56 1M26 GAL A2G 3.00752
57 2PR5 FMN 3.0303
58 2GJ5 VD3 3.08642
59 4OCJ NDG 3.13589
60 3AYI HCI 3.13589
61 3AYI FAD 3.13589
62 4O4F IHP 3.22581
63 4O4F ATP 3.22581
64 4OCV ANP 3.48432
65 5AE9 OKO 3.48432
66 3KAL ADP 3.48432
67 2Q7D ANP 3.48432
68 3BP1 GUN 3.48432
69 5TDF ADP 3.48432
70 6EZ6 C5Z 3.48432
71 3KAL HGS 3.48432
72 1MXH NAP 3.62319
73 1MXH DHF 3.62319
74 1ONI BEZ 3.62319
75 3UDZ ADP 3.65112
76 2QK4 ATP 3.83275
77 2YW2 ATP 3.83275
78 2CFM AMP 3.83275
79 5TT5 NAD 3.83275
80 3S6X SIA GAL BGC 3.83275
81 6EAC ANP 3.83275
82 4GLW 0XT 3.83275
83 4WOE 3S5 3.83275
84 3DLG GWE 3.83275
85 1HFU NAG NDG 3.83275
86 1GJW GLC 3.83275
87 3T1A 5MA 3.83275
88 1I06 TZL 3.88889
89 2PNZ 5GP 4.01606
90 2W5P CL8 4.02685
91 1DRJ RIP 4.05904
92 5O96 SAM 4.08163
93 3P7G MAN 4.10959
94 1RGE 2GP 4.16667
95 3WO0 ALA 4.18118
96 3WO0 ADP 4.18118
97 5C1P ADP 4.18118
98 5C1P DAL DAL 4.18118
99 2YRX AMP 4.18118
100 1CKM GTP 4.18118
101 3ZS7 ATP 4.18118
102 4FWE FAD 4.18118
103 4CC6 L5Y 4.18118
104 3TM0 B31 4.18251
105 3TM0 ANP 4.18251
106 1N62 FAD 4.21687
107 1P6O HPY 4.34783
108 5K2M ADP 4.3956
109 4Q5M ROC 4.4335
110 1I7L ATP 4.52962
111 1M0W ANP 4.52962
112 1AUX AGS 4.52962
113 5TT6 ATP 4.52962
114 1VRP IOM 4.52962
115 2QF7 AGS 4.52962
116 1PK8 ATP 4.52962
117 4DFU QUE 4.52962
118 2ZL4 ALA ALA ALA ALA 4.59184
119 1KYA XYD 4.60922
120 4FBL SPD 4.62633
121 1IA9 ANP 4.64286
122 4NZN ANP 4.84848
123 4NZN 2OU 4.84848
124 5OES ADP 4.87805
125 5VLQ ANP 4.87805
126 2R7K AMZ 4.87805
127 2R7K ACP 4.87805
128 4UWH JXM 4.87805
129 5IH1 6BQ 4.87805
130 5IH1 GDP 4.87805
131 5FI4 5XV 4.87805
132 5K8P 6R8 4.87805
133 2D6M LBT 4.87805
134 1EHI ADP 4.87805
135 4Y9J FAD 4.87805
136 3VPD ANP 4.98221
137 4X3H ARG ILE PRO SER TYR ARG TYR ARG TYR 5.06329
138 3NV3 GAL NAG MAN 5.07246
139 2CJF RP4 5.09554
140 3LQV ADE 5.21739
141 4R78 AMP 5.22648
142 3HAV ATP 5.22648
143 4ZS4 ATP 5.22648
144 4U98 ACP 5.22648
145 2AQX ATP 5.22648
146 4MV1 ADP 5.22648
147 3WVR AMP 5.22648
148 1FFU FAD 5.22648
149 2XN2 GLA 5.22648
150 2HGS ADP 5.27426
151 1VKF CIT 5.31915
152 3PDT ADP 5.45455
153 2PYW ADP 5.57491
154 2IF8 ADP 5.57491
155 1OBD ATP 5.57491
156 3VSV XYS 5.57491
157 4AF5 CIT 5.78947
158 2PHN GDP 5.90551
159 5EQY 5RA 5.92335
160 1GSA ADP 5.92335
161 1Z2P I3S 5.92335
162 1Z2P ACP 5.92335
163 3ORQ ADP 5.92335
164 3TY5 ATP 5.92335
165 3BMN NAP 5.92335
166 4CM9 NAP 5.92335
167 4CLR NAP 5.92335
168 3JQG NAP 5.92335
169 4CM8 NAP 5.92335
170 3JQ7 NAP 5.92335
171 3JQB NAP 5.92335
172 3JQA NAP 5.92335
173 5K6A NAP 5.92335
174 4CME NAP 5.92335
175 4CLO NAP 5.92335
176 3JQ8 NAP 5.92335
177 5JDC NAP 5.92335
178 4CM4 NAP 5.92335
179 5JDI NAP 5.92335
180 3JQ9 NAP 5.92335
181 3TY5 ADP 5.92335
182 1S68 AMP 6.0241
183 2IDO TMP 6.0241
184 4YHQ G10 6.06061
185 4WUJ FMN 6.12245
186 2UYN 2KT 6.20155
187 3P7N FMN 6.20155
188 3X01 AMP 6.27178
189 3VOT ADP 6.27178
190 4DV8 0LX 6.27178
191 1TDF FAD 6.32911
192 2WD7 NAP 6.34328
193 5O1I 9GH 6.39269
194 6BWL NAD 6.40244
195 1W2D ADP 6.41509
196 1W2D 4IP 6.41509
197 3F5A SIA GAL NAG 6.50407
198 1TZD ADP 6.54545
199 3TDV GDP 6.62021
200 3V4S ATP 6.62021
201 3V4S ADP 6.62021
202 3T4L ZEA 6.66667
203 3BF1 PAU 6.82731
204 3BF1 ADP 6.82731
205 5VZ0 ADP 6.96864
206 5IGI GMP 6.96864
207 5IGI ZIT 6.96864
208 2YFO GLA 6.96864
209 2YFO GAL 6.96864
210 2BKK ADP 7.10059
211 3JUC PCA 7.18954
212 3ETH ATP 7.31707
213 5IM3 DTP 7.31707
214 4EN4 GT0 7.31707
215 4EN4 GT1 7.31707
216 4EN4 ATP 7.31707
217 4LH7 1X8 7.66551
218 4RJK TPP 7.66551
219 3W0O HY0 8.01394
220 3W0O ADP 8.01394
221 1ZTH ADP 8.13953
222 1ZP9 ATP 8.13953
223 4NJH 2K8 8.26087
224 4NJH SAM 8.26087
225 5HWV MBN 8.46154
226 4JLS 3ZE 8.55263
227 5COU ATP 8.7108
228 5CGE 51F 8.7108
229 1OIJ AKG 8.7108
230 4GYI ADP 9.05923
231 3I0O ADP 9.05923
232 3B6R CRN 9.05923
233 3DGY 2GP 9.27835
234 2GQS ADP 9.2827
235 2GQR ADP 9.2827
236 3TII ANP 9.40767
237 1NY5 ADP 9.40767
238 4J7Q B7N 9.40767
239 2YIV NBN 9.40767
240 1T36 ADP 9.7561
241 2OVD DAO 9.89011
242 2XN3 ID8 10.1045
243 3VPB ADP 10.2837
244 3VPC ADP 10.2837
245 4OAV ACP 10.8014
246 5LXT ACP 10.8014
247 2BMB PMM 10.8014
248 4ZOH FAD 11.1511
249 6CGD GNP 11.4983
250 6CGD AKN 11.4983
251 4AZW ATP 11.4983
252 5YW5 ADE 11.7318
253 2IO8 ADP 11.8467
254 4FC7 COA 11.9134
255 4FC7 NAP 11.9134
256 5YK1 ANP 12.1951
257 4C5N PXL 12.6812
258 4C5N ACP 12.6812
259 4IP7 FLC 12.892
260 4WW7 AMP 14.1762
261 4IX4 ADP 14.2857
262 3HRD FAD 14.375
263 1TQP ATP 14.8936
264 6EOM ALA LYS 14.9826
265 3SJK LYS PRO VAL LEU ARG THR ALA 15.7895
266 2PUL ACP 17.4216
267 4YZ5 SLT 18.1185
268 5CKW ANP 18.4669
269 4O1P ANP 20.2091
270 3AB4 THR 21.9101
271 4CYI ATP 22.9965
272 1RM6 PCD 26.087
273 5QIN J2V 29.6167
274 4E1Z 0MX 30.3136
275 3LXN MI1 30.662
276 4CRL C1I 30.662
277 4GJ3 0XP 30.662
278 4IDT T28 31.0105
279 5T8O 76Z 31.7073
280 6GIN IR2 32.0557
281 3UIM ANP 32.0557
282 3H9R TAK 32.0557
283 2QLU ADE 33.101
284 3LXK MI1 33.4495
285 5Y86 HRM 33.4495
286 4XH0 ADP 33.4495
287 5ZTN CUR 33.7979
288 5OKT 9XK 34.1463
289 1VJY 460 34.1463
290 4Q5H ANP 34.4828
291 5U6C 7YS 34.4948
292 5WO4 B7V 34.4948
293 4FF8 14S 34.4948
294 6C7Y ADP 34.6154
295 5LPB ADP 34.8432
296 4UX9 ANP 34.8432
297 4KBA 1QM 34.8432
298 3PTG 932 35.1916
299 3TTI KBI 35.1916
300 5LPZ ADP 35.1916
301 4WHZ 3NL 35.1916
302 3GNI ATP 35.1916
303 1BYG STU 35.2518
304 4IZY 1J2 35.5401
305 1V0O INR 36.2369
306 3E8N VRA 36.2369
307 3E8N ATP 36.2369
308 2WU6 DKI 36.5854
309 5AWM ANP 36.5854
310 2OO8 RAJ 36.5854
311 4EWH T77 36.7273
312 3E7O 35F 36.9338
313 4FL3 ANP 37.6307
314 3KMW ATP 37.6307
315 5C03 AGS 37.6307
316 3PP0 03Q 37.9791
317 3PLS ANP 38.3275
318 3GC0 AMP 38.3275
319 5USZ SKE 38.3275
320 4E93 GUI 38.3275
321 4WNK 453 38.3275
322 4YZC STU 38.3275
323 6GWR FEW 38.676
324 4WOV 3SM 38.676
325 3EKK GS2 38.676
326 3KRL KRL 39.0244
327 4Y93 746 39.0244
328 5EFQ ADP 39.0244
329 4NST ADP 39.0244
330 3GC8 B45 39.0244
331 5EKO N17 39.0244
332 5JKG 6LF 39.0244
333 4RFM 3P6 39.0977
334 1IR3 ANP 39.3728
335 3BU5 ATP 39.3728
336 1ZY5 ANP 39.3728
337 6A1G 9OL 39.3728
338 5HCY 60D 39.3728
339 3BZ3 YAM 39.4928
340 6GQM F8H 39.7213
341 4U0I 0LI 40.0697
342 6FYL 3NG 40.0697
343 4BCN T9N 40.4181
344 4CFU 2WC 40.4181
345 2XMY CDK 40.4181
346 4BCM T7Z 40.4181
347 4BCQ TJF 40.4181
348 3RI1 3RH 40.4181
349 1CM8 ANP 40.4181
350 5LMK 6ZK 40.4181
351 2BPM 529 40.4181
352 3SRV S19 40.4332
353 3SXS PP2 40.6716
354 4Y85 499 40.7666
355 5X8I SQZ 40.7666
356 6G33 5ID 40.7666
357 5CEO 50D 40.7666
358 4AT3 LTI 40.7666
359 4F4P 0SB 41.0256
360 4OTH DRN 41.115
361 1U59 STU 41.115
362 2PVF ACP 41.115
363 3NW7 LGV 41.115
364 6ES0 BW8 41.115
365 4K33 ACP 41.115
366 6FYV 3NG 41.115
367 5JFS 6K0 41.115
368 5MY8 RXZ 41.115
369 5WNL STU 41.4634
370 2Y6O 1N1 41.4634
371 5KO1 6UY 41.6961
372 5FBN 5WF 41.6974
373 2X2M X2M 41.8118
374 4NM5 ADP 41.8118
375 2CSN CKI 41.8118
376 3F7Z 34O 41.8118
377 3TXO 07U 41.8118
378 3ZRM ZRM 41.8118
379 1O9U ADZ 41.8118
380 2JLD AG1 41.8118
381 5NKB 8ZT 41.8118
382 5HQ0 LZ9 42.1603
383 6GU6 1QK 42.1603
384 6GUE FB8 42.1603
385 4UXL 5P8 42.1603
386 3GQI ACP 42.1603
387 4QMN DB8 42.1603
388 5UR1 YY9 42.1603
389 5HES 032 42.5087
390 4BTK DTQ 42.5087
391 4CLI 5P8 42.8571
392 5EOB 5QQ 42.8571
393 2H8H H8H 42.8571
394 1K3A ACP 42.8571
395 3C1X CKK 42.8571
396 3SLS ANP 42.8571
397 3ALN ANP 42.8571
398 1Y57 MPZ 42.8571
399 3PVW QRX 42.8571
400 5UKL SIX 42.8571
401 1XJD STU 43.2056
402 2F2U M77 43.2056
403 3G5D 1N1 43.2056
404 5VC5 96M 43.554
405 4AG8 AXI 43.554
406 2HK5 1BM 43.554
407 4ASE AV9 43.554
408 3VRY B43 43.554
409 4YMJ 4EJ 43.554
410 1JPA ANP 43.554
411 4PNI KQQ 43.554
412 4L9I 8PR 43.554
413 5TO8 7FM 43.554
414 2XVD AS6 43.9024
415 2OFV 242 43.9024
416 4TWP AXI 44.2509
417 4BHN BH9 44.2509
418 5MJA 7O3 44.2509
419 5JGA 6KC 44.2509
420 6E2O S0L 44.5993
421 1OPK P16 44.9477
422 1U5R ATP 44.9477
423 5DBX ANP 44.9477
424 5N87 N66 45.2962
425 6C0T EE4 45.2962
426 5TA6 79D 45.2962
427 3VHE 42Q 45.2962
428 2WEL K88 45.2962
429 5H2U 1N1 45.2962
430 6CZ3 FLJ 45.2962
431 3FC2 IBI 45.2962
432 3HMO STU 45.6446
433 4WB7 ATP 45.6446
434 4WB6 ATP 45.6446
435 4LOO SB4 45.6446
436 2A19 ANP 45.993
437 1OUK 084 45.993
438 1UNH IXM 46.3415
439 3O0G 3O0 46.3415
440 2QCS ANP 46.6899
441 4P5Z Q7M 46.6899
442 2F57 23D 46.6899
443 4H3P ANP 46.6899
444 4H3Q ANP 46.6899
445 3FHI ANP 46.6899
446 3IDB ANP 47.0383
447 5BVE 4VG 47.0383
448 1RE8 BD2 47.0383
449 2GU8 796 47.0383
450 4QTB 38Z 47.7352
451 5EH0 5NW 48.4496
452 4CSV STI 48.7273
453 5LI1 ANP 48.7805
454 5LI9 ACP 48.7805
455 4DC2 ADE 49.8258
Pocket No.: 2; Query (leader) PDB : 4WNP; Ligand: 3RJ; Similar sites found with APoc: 72
This union binding pocket(no: 2) in the query (biounit: 4wnp.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 2Q4W FAD 1.74216
3 4O12 2QG 1.79641
4 3SIG AR6 1.80505
5 3PA8 621 1.9685
6 3LLZ GAL NGA 2.25564
7 5AE2 FYC 2.43902
8 5AE2 FAD 2.43902
9 5OLK DTP 2.43902
10 4XDZ 40E 2.78746
11 5E4R 40E 2.78746
12 4NFE BEN 2.95359
13 3KA2 2NC 2.95567
14 2B56 U5P 3.13589
15 2Z49 AMG 3.13589
16 4U03 TLL 3.13589
17 4FFG LBS 3.13589
18 3ZDS HQ9 3.13589
19 3UYW TAU 3.27103
20 3PAK MAN 3.37838
21 1KJ8 GAR 3.48432
22 1KJ8 ATP 3.48432
23 3F3E LEU 4.18118
24 5XLS URA 4.18118
25 1C0I BE2 4.18118
26 1C0I FAD 4.18118
27 5C8W PCG 4.1958
28 4B1M FRU FRU 4.32432
29 2ET1 GLV 4.47761
30 4HXY ACA 4.52962
31 2BES RES 4.65116
32 4B1L FRU 4.84848
33 4ZGR NGA GAL 4.8583
34 3UG4 AHR 4.87805
35 3HQ9 OXL 4.87805
36 1YFS ALA 4.87805
37 6E8I PTR 4.87805
38 3OCP CMP 5.03597
39 1SIV PSI 5.05051
40 1JXZ BCA 5.20446
41 1NZY BCA 5.20446
42 5FS0 5JC 5.21327
43 1GPE FAD 5.22648
44 6MJ7 ARG 5.45455
45 3O94 NCA 5.57491
46 5LX9 OLB 5.92335
47 3BMQ NAP 5.92335
48 1VL8 NAP 5.92335
49 4CMI NAP 5.92335
50 5U75 SIA GAL NDG FUC 5.95238
51 3SM2 478 6.06061
52 2P3C 3TL 6.06061
53 3I6B KDO 6.11111
54 4OIT MAN 6.19469
55 3WW2 SF9 6.25
56 3LXI CAM 6.27178
57 3M3E GAL A2G NPO 6.8323
58 4JX1 CAH 7.07965
59 1TD2 PXL 7.66551
60 5A04 BGC 8.36237
61 4L77 CNL 8.79397
62 5Z21 OXM 9.05923
63 2FXD DR7 9.09091
64 3KDM TES 9.33333
65 2UUU FAD 9.40767
66 2UUU PL3 9.40767
67 1UPR 4IP 9.7561
68 2XOC ADE 9.7561
69 4HSU FAD 10
70 1NBU PH2 16.8067
71 5NC1 NAG 17.7215
72 2DTJ THR 21.9101
Pocket No.: 3; Query (leader) PDB : 4WNP; Ligand: 3RJ; Similar sites found with APoc: 63
This union binding pocket(no: 3) in the query (biounit: 4wnp.bio4) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4AVV CD None
2 1LLU NAD 1.0453
3 3O7J 2AL 1.0582
4 2QS8 MET 1.74216
5 1RJW ETF 1.74216
6 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 1.74216
7 4N14 WR7 2.09059
8 4QIJ 1HA 2.09059
9 1XDN ATP 2.16606
10 4I4Z 2NE 2.18182
11 2TPS TPS 2.20264
12 4QC6 30N 2.23464
13 3NJ4 NAD 2.43902
14 5VKT NAP 2.43902
15 4NZF ARB 2.43902
16 4GC1 MAN MAN 2.53623
17 6DW2 HD4 2.7451
18 6F3M NAD 2.78746
19 1GPM AMP 2.78746
20 1YQD NAP 2.78746
21 3I9U DTU 2.78746
22 4IRX INS 2.78746
23 2FZW NAD 2.78746
24 2FZH DH1 2.91262
25 3LOO B4P 3.13589
26 2GCG DGY 3.13589
27 4I42 1HA 3.15789
28 3BRN SRO 3.18471
29 4GAH 0ET 3.82775
30 1IZC PYR 3.83275
31 4W6Z ETF 3.83275
32 1ZDQ MSM 3.83275
33 3TTM PUT 3.83275
34 2IHT TPP 3.83275
35 3R51 MMA 4.375
36 5AEW BNL 4.78723
37 1YVZ JPC 4.87805
38 5J5R IMP 5.14139
39 5J5R 6G1 5.14139
40 1LDN FBP 5.22648
41 3OF1 CMP 5.28455
42 3KP6 SAL 5.29801
43 1OS7 AKG 5.30035
44 4TR9 38D 5.92335
45 5JE8 NAD 5.92335
46 2GAG FOA 6.06061
47 6C8X BVR 6.06061
48 1IHU ADP 6.27178
49 1IHU AF3 6.27178
50 2X2T GAL NGA 6.53595
51 1GPJ CIT 7.42574
52 4XJ7 ADE 7.86517
53 2UV4 AMP 7.89474
54 5K4W NAI 8.01394
55 3LZW NAP