Receptor
PDB id Resolution Class Description Source Keywords
3K60 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF N-TERMINAL DOMAIN OF PLASMODIUM FALCIPA (PF07_0029) BOUND TO ADP PLASMODIUM FALCIPARUM CHAPERONE ATPASE STRESS RESPONSE
Ref.: STRUCTURE OF THE ATP-BINDING DOMAIN OF PLASMODIUM F HSP90. PROTEINS V. 78 2738 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADP A:400;
Valid;
none;
submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
SO4 A:401;
A:402;
A:403;
A:406;
B:404;
B:405;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3K60 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF N-TERMINAL DOMAIN OF PLASMODIUM FALCIPA (PF07_0029) BOUND TO ADP PLASMODIUM FALCIPARUM CHAPERONE ATPASE STRESS RESPONSE
Ref.: STRUCTURE OF THE ATP-BINDING DOMAIN OF PLASMODIUM F HSP90. PROTEINS V. 78 2738 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3K60 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
70% Homology Family (204)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2YI0 Kd = 7.5 nM YI0 C15 H11 Cl N2 O3 S COc1ccc(cc....
2 2QFO Ki = 18 uM A13 C6 H6 F3 N3 Cc1cc(nc(n....
3 2WI7 ic50 = 0.058 uM 2KL C21 H23 Cl2 N5 O2 S CCNC(=O)c1....
4 2YEI - XQK C9 H9 N3 O3 Cc1c(c([nH....
5 3RLP Kd = 0.084 uM 3RP C12 H11 Cl2 N3 O Cc1cc(nc(n....
6 1UY7 ic50 > 200 uM PU4 C17 H21 N5 O CCCCn1c(nc....
7 3B24 Kd = 0.042 mM B2J C6 H10 N4 S CCSc1nc(nc....
8 3EKR Ki = 2.8 uM PY9 C18 H19 N O3 Cc1ccccc1[....
9 3R4N Ki = 0.13 uM FU5 C15 H15 Cl F3 N3 O Cc1cc(nc(n....
10 2YEG - XQG C6 H6 N4 S CSc1c2c([n....
11 3OWD - MEY C24 H18 Cl N3 O5 S c1ccc2c(c1....
12 3BMY ic50 = 0.03 uM CXZ C19 H20 Cl N3 O4 c1cc2c(cc1....
13 3VHD Kd = 0.52 nM VHE C19 H23 N5 O2 S Cc1cc(c2cc....
14 2XJJ Kd = 0.31 uM L81 C19 H20 N2 O2 CC1(CNc2c1....
15 2YE3 - VXX C9 H10 O4 COc1cc(ccc....
16 1UY8 ic50 = 75 uM PU5 C17 H21 N5 O CCCCn1c(nc....
17 3T10 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
18 4CWR Ki = 0.005 uM HAJ C17 H12 F N5 O2 c1cc2c(c(c....
19 3EKO Ki = 0.2 uM PYU C11 H9 N O4 c1ccn(c1)C....
20 4XIP Ki = 235 nM 40W C18 H20 N2 O2 Cc1cn(c2c1....
21 1UYE ic50 > 200 uM PU9 C20 H22 Cl N5 O3 COc1cc(c(c....
22 4O07 Ki = 0.042 uM FGH C27 H35 N3 O2 CC(C)Cc1cc....
23 2JJC - LGA C4 H5 N3 c1cnc(nc1)....
24 2YI5 Kd = 39 nM YI5 C16 H13 Cl N2 O4 S COc1ccc(cc....
25 1UY9 ic50 = 15.3 uM PU6 C17 H19 N5 O2 CCCCn1c(nc....
26 3OWB - BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
27 2YKB - YKB C23 H19 N5 O2 c1ccc2c(c1....
28 2QG2 Ki = 4 uM A91 C17 H15 N5 O2 Cc1cc(nc(n....
29 4B7P Kd = 0.346 nM 9UN C22 H22 N4 O7 CN1CCC(CC1....
30 4EFT ic50 = 85 uM EFT C16 H19 N3 O c1cc2c(cc1....
31 2WI6 ic50 = 0.23 uM ZZ6 C15 H12 Cl2 N4 O S CCNC(=O)c1....
32 2YEH - 2KU C9 H13 N5 O COCCCNc1c2....
33 4L94 - S46 C12 H16 N2 O2 CN1CCN(CC1....
34 2YKE - YKE C29 H19 N5 O c1cc(c2ccc....
35 4O04 Ki = 0.69 uM 2Q8 C21 H25 N3 O2 CC1(Cc2c(c....
36 2YE5 - 2A7 C7 H8 O3 COc1cc(cc(....
37 3FT5 ic50 = 15 uM MO8 C8 H11 N3 S Cc1c2c(nc(....
38 2XDU - LGA C4 H5 N3 c1cnc(nc1)....
39 2YEB - 2K4 C7 H6 N2 O c1cc2cn[nH....
40 3B26 Kd = 0.23 uM B2L C17 H15 N3 O Cc1cc(nc(n....
41 4XIQ Ki = 86 nM 40Y C20 H22 N2 O3 Cc1c2n(c3c....
42 3T0Z - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
43 4L8Z ic50 = 18.7 uM RL1 C22 H17 Br N4 O3 c1ccc2c(c1....
44 2YK9 - YK9 C19 H11 N3 O c1ccc2c(c1....
45 5M4H - 7FX C14 H12 F3 N3 O3 c1cc(c(cc1....
46 4AWQ ic50 = 479 nM 592 C29 H32 N4 O3 Cc1c(cccc1....
47 2VCJ ic50 = 0.021 uM 2EQ C23 H24 Cl N3 O5 CCNC(=O)c1....
48 3RLR Ki = 0.03 uM 3RR C16 H12 Cl2 N4 O Cc1c(c2c(n....
49 2XDX Kd = 0.35 uM WOE C11 H10 Cl N3 O COc1ccccc1....
50 3HEK Ki = 3.5 nM BD0 C22 H24 Cl F2 N2 O3 c1cc(ccc1C....
51 2XHT Kd = 1.1 uM C0Y C15 H21 N O3 CC(C)(C)c1....
52 2YEE - 2EC C7 H9 N5 CCn1cnc2c1....
53 3K98 Ki < 1 nM 1RC C18 H17 Cl N2 O4 CCNC(=O)[C....
54 3INX ic50 = 0.022 uM JZC C24 H30 N2 O6 c1c(cc(c2c....
55 2WI3 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
56 3B27 Kd = 6.9 uM B2T C10 H9 Cl N4 S CSc1nc(nc(....
57 4BQG - 50Q C12 H8 Cl2 O3 c1cc(c(cc1....
58 1UYD ic50 > 200 uM PU8 C19 H24 Cl N5 O3 CCCCn1c(nc....
59 2FWZ ic50 = 50 nM H71 C18 H21 I N6 O2 S CC(C)NCCCn....
60 2BYI ic50 = 0.461 uM 2DD C17 H15 Cl N4 O5 S c1cc(ccc1C....
61 4XIT Ki = 41 nM 40Z C25 H26 Cl N3 O3 Cc1c2n(c3c....
62 3VHA Kd = 40 nM VHA C21 H21 N3 O2 S Cc1ccc2cc1....
63 5FNC Kd = 77 uM IEE C12 H13 Cl N4 Cc1ccc(cc1....
64 1UYG ic50 = 53.5 uM PU2 C14 H14 F N5 O2 COc1ccc(c(....
65 3D0B Kd = 0.29 uM SNX C22 H23 N3 O3 COCCNc1cc(....
66 2WI4 ic50 = 1.56 uM ZZ4 C16 H11 Cl2 N5 c1ccc(cc1)....
67 2YEJ - XQK C9 H9 N3 O3 Cc1c(c([nH....
68 4AWO ic50 = 24 nM 99B C29 H37 N5 O3 CC[C@@H](C....
69 1UYI ic50 = 4.1 uM PUZ C19 H20 F N5 O2 COc1ccc(c(....
70 1BYQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
71 1UY6 ic50 > 200 uM PU3 C19 H25 N5 O3 CCCCn1c(nc....
72 4CWF Ki = 32.4 uM H05 C12 H13 N5 CCCc1nc2cc....
73 4W7T ic50 = 0.9 uM 3JC C15 H15 N3 O Cc1c2c(nc(....
74 2XJX Kd = 0.71 nM XJX C24 H31 N3 O3 CC(C)c1cc(....
75 4AWP ic50 = 81 nM 99A C30 H33 N5 O3 Cc1cc(c(cc....
76 2XJG Kd = 0.015 uM XJG C19 H21 N O3 CC(C)c1cc(....
77 4CWT Ki = 0.179 uM IK9 C19 H17 F N6 O3 c1cc2c(cc1....
78 4O09 Ki = 0.02 uM 2R6 C24 H30 N2 O2 Cc1cn(c2c1....
79 2BT0 ic50 = 5.7 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
80 2QG0 Ki = 1.9 uM A94 C17 H19 N5 O4 S Cc1cc(nc(n....
81 2XK2 Kd = 10 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
82 3R91 ic50 = 0.092 uM 06H C25 H32 N4 O3 Cc1c2n(c3c....
83 2CCS ic50 = 2 uM 4BH C13 H15 Cl N4 O2 c1c(c(cc(c....
84 2YKJ - YKJ C25 H18 N6 O c1ccc2c(c1....
85 4FCP - 42C C7 H9 N5 CN(C)c1c2c....
86 3WHA Kd = 0.48 nM WHA C19 H18 Cl N5 O2 S c1cc2c3c(c....
87 2YEA - 2A9 C8 H10 O3 COc1ccc(cc....
88 2YI7 Kd = 4.8 nM BZ8 C16 H13 Cl N2 O3 S CCOc1ccc(c....
89 2YE2 - XQI C9 H10 O4 COC(=O)Cc1....
90 4CWO Ki = 6.1 uM T62 C16 H13 N5 O2 c1ccc2c(c1....
91 4U93 ic50 = 0.013 uM 990 C20 H18 F N5 O2 Cc1c2c(nc(....
92 4CWS Ki = 0.012 uM G3R C19 H18 N6 O3 c1cc2c(cc1....
93 2BYH ic50 = 0.258 uM 2D7 C18 H14 Cl N3 O4 CC(=O)c1cc....
94 4EGI ic50 = 150 uM B2J C6 H10 N4 S CCSc1nc(nc....
95 1OSF - KOS C32 H48 N4 O8 C[C@H]1C[C....
96 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1[....
97 2YED - ADE C5 H5 N5 c1[nH]c2c(....
98 2YKC - YKC C25 H17 N5 O c1ccc2c(c1....
99 2WI2 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
100 2YE7 - 2GA C8 H10 N4 S3 Cc1c(c(n[n....
101 1UYF ic50 = 30 uM PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
102 3VHC Kd = 1.3 nM VHC C22 H22 N4 O2 S Cc1cc(c2cc....
103 2YK2 - YJX C18 H14 N4 O c1ccc2c(c1....
104 2XHR Kd = 0.0048 uM C0P C16 H17 Cl3 N4 O2 c1c(c(cc(c....
105 3R92 ic50 = 0.883 uM 06J C26 H34 N4 O2 Cc1c2n(c3c....
106 2CCT ic50 = 6.3 uM 2E1 C16 H20 Cl N5 O3 CCNC(=O)c1....
107 4XIR Ki = 115 nM 40X C23 H27 Cl N2 O3 CCC[C@H]1C....
108 4CWN Ki = 2.6 uM 6LV C18 H17 N5 O2 COc1cc(cc(....
109 1YET - GDM C29 H40 N2 O9 C[C@H]1C[C....
110 3QDD ic50 = 5.1 nM 94M C14 H15 Cl N6 O Cc1cnc(c(c....
111 2H55 - DZ8 C19 H22 F I N6 O2 CC(C)NCCCn....
112 1UYK ic50 = 17.1 uM PUX C17 H18 F N5 O2 CCCCn1c(nc....
113 2XDS - MT0 C9 H7 Cl N2 Cc1c2ccccc....
114 2WI1 ic50 > 4000 uM ZZ2 C8 H13 N3 O2 Cc1cc(nc(n....
115 4FCR Kd = 0.4 nM 0TM C19 H18 Cl N5 O3 S CN(C)C(=O)....
116 5FNF Kd = 700 uM TQL C12 H10 N2 O3 c1cc(cnc1)....
117 2YEC - XQ0 C8 H8 N2 O Cc1c2ccc(c....
118 4CWQ Ki = 0.088 uM W2D C17 H14 N6 O4 S c1cc2c(cc1....
119 2YE4 - 2FY C9 H10 O3 CCC(=O)c1c....
120 2BSM ic50 = 1.5 uM BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
121 2YKI Kd = 0.35 nM YKI C27 H18 N6 O c1ccc2c(c1....
122 3RLQ Ki = 0.04 uM 3RQ C15 H10 Cl2 N4 O Cc1nc(c2c(....
123 3MNR - SD1 C27 H31 N3 O5 Cc1cc2c(n1....
124 3K99 Ki = 60 nM PFT C15 H13 N O3 c1ccc2c(c1....
125 2YEF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
126 3B28 Kd = 0.0034 uM B2X C16 H13 Cl N4 O S CSc1nc(nc(....
127 3R4P Ki = 0.011 uM FU7 C21 H21 Cl2 F2 N7 O2 CC(CNC(=O)....
128 4NH8 Ki = 3 nM 2LC C22 H26 F N3 O3 Cc1cn(c2c1....
129 2XDK Kd = 250 uM XDK C9 H8 N4 c1cc(cnc1)....
130 2VCI ic50 = 0.021 uM 2GJ C26 H31 N3 O5 CCNC(=O)c1....
131 5M4E - 7F9 C18 H20 N2 O5 CCNC(=O)CN....
132 3QTF ic50 = 0.11 uM 05S C24 H32 N4 O2 Cc1c2n(c3c....
133 2WI5 ic50 = 0.9 uM ZZ5 C17 H15 N5 O2 S CCOc1ccc(c....
134 2XAB Kd = 0.54 nM VHD C18 H19 N O3 CC(C)c1cc(....
135 2UWD Kd = 4.5 nM 2GG C19 H17 Cl N2 O5 CCNC(=O)c1....
136 1UYH ic50 = 14.3 uM PU0 C18 H22 F N5 O2 CCCCn1c(nc....
137 2XDL Kd = 790 uM 2DL C12 H17 N O3 CCN(CC)C(=....
138 4L91 - X29 C12 H7 Br Cl N3 O2 c1cc2nnc(n....
139 3RKZ ic50 = 0.083 uM 06T C28 H39 N5 O3 Cc1c2n(c3c....
140 4EEH ic50 = 45 uM HH6 C13 H10 N2 O2 c1cc(ccc1c....
141 2YE8 - 2D3 C9 H9 N3 O3 Cc1c(c(n[n....
142 2YI6 - 6QM C18 H18 N2 O3 S CCc1cc(c(c....
143 2YJX - YJX C18 H14 N4 O c1ccc2c(c1....
144 4CWP Ki = 0.17 uM TV2 C17 H13 N5 O2 c1ccc2c(c1....
145 4NH7 Ki = 4 nM HIE C23 H27 F3 N4 O3 CC1(Cc2c(c....
146 4EFU ic50 = 0.25 uM EFU C24 H23 N3 O2 Cc1cccc(c1....
147 2YJW - YJW C16 H13 N O3 Cc1c(c(no1....
148 4O05 Ki = 0.037 uM 2Q9 C26 H34 N4 O2 CC(C)Nc1cc....
149 3B25 Kd = 0.86 uM B2K C12 H13 N3 O2 S Cc1ccc(cc1....
150 3OW6 - MEX C13 H10 N2 O3 c1ccc2c(c1....
151 3FT8 ic50 = 0.03 uM MOJ C20 H18 F N5 O Cc1c2c(nc(....
152 4EGH ic50 = 550 uM 0OY C11 H13 N O3 c1cc(ccc1C....
153 3INW ic50 = 0.039 uM JZB C24 H29 Cl N2 O6 c1c(c2c(c(....
154 3HHU ic50 = 41 nM 819 C21 H24 N4 O4 S CCOC(=O)NC....
155 4BQJ - XKL C18 H15 N3 O7 CCNC(=O)c1....
156 4O0B Ki = 0.005 uM 2QA C25 H30 N2 O2 Cc1cn(c2c1....
157 4JQL ic50 = 1 uM VJ6 C28 H41 N3 O9 C[C@H]1/C=....
158 1UYC ic50 = 41 uM PU7 C18 H23 N5 O2 CCCCn1c(nc....
159 2YE9 - 2D4 C20 H15 N O4 S2 c1ccc2c(c1....
160 2FWY ic50 = 200 nM H64 C18 H21 Br N6 O2 S CC(C)NCCCn....
161 3R4M Ki = 1.2 uM WOE C11 H10 Cl N3 O COc1ccccc1....
162 4EGK ic50 = 40 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
163 5FND Kd = 320 uM IQ5 C10 H11 N3 O S Cc1cc2c(cc....
164 3BM9 ic50 = 0.19 uM BXZ C13 H8 Br N O4 c1cc2c(cc1....
165 4FCQ Kd = 0.156 uM 2N6 C16 H14 N4 S Cc1ccc(c(c....
166 5GGZ ic50 = 0.056 uM 6TN C19 H23 N3 O4 CCOc1ncc2c....
167 2IOR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
168 4XDM - GDM C29 H40 N2 O9 C[C@H]1C[C....
169 4XC0 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
170 4XCJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
171 4XCL - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
172 4XD8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
173 2BRC ic50 = 7.1 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
174 4CE3 - L4V C18 H22 Cl N O4 CN1CCC/C=C....
175 2VW5 Ki = 3 nM BC6 C28 H42 N2 O6 C[C@H]1CCC....
176 4ASA - 59C C32 H45 N3 O8 C[C@H]1C[C....
177 1BGQ Kd = 2.7 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
178 2XX2 - 13C C17 H20 Cl N O4 c1c(c2c(c(....
179 2WEP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
180 2WER Kd = 90 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
181 2YGA Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
182 2FXS Kd = 0.52 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
183 2XX4 - 13I C20 H26 Cl N O6 CCO[C@H]([....
184 1AM1 Kd = 132 mM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
185 2XD6 ic50 = 0.011 uM XD6 C18 H19 Cl O6 c1c(c2c(c(....
186 2CGF Kd = 0.39 uM P2N C17 H19 Cl O5 c1c(c2c(c(....
187 1AMW Kd = 29 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
188 4ASG - 814 C35 H44 N2 O9 C[C@H]1C[C....
189 1A4H - GDM C29 H40 N2 O9 C[C@H]1C[C....
190 4CE2 - BO5 C19 H24 Cl N O4 CN1CC/C=C/....
191 2BRE ic50 < 1 uM KJ2 C18 H18 Cl N3 O3 c1cc(ccc1c....
192 2IWX Kd = 0.21 uM M1S C18 H21 Cl O5 c1c(c2c(c(....
193 2XX5 - 13N C25 H27 Cl N2 O5 c1ccc(cc1)....
194 2YGF Kd = 12 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
195 2VWC Ki = 0.24 uM BC2 C30 H42 N2 O8 C[C@H]1C[C....
196 4CE1 - 7FK C20 H26 Cl N O4 CN1CC/C=C/....
197 2WEQ Kd = 1.27 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
198 2YGE Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
199 3NMQ - 7PP C21 H24 Cl N5 O2 Cc1cnc(c(c....
200 1UYM - PU3 C19 H25 N5 O3 CCCCn1c(nc....
201 3K60 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
202 1YC3 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
203 1YC4 Kd = 0.28 uM 43P C14 H14 N4 O2 CCc1cc(c(c....
204 1YC1 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
50% Homology Family (215)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1TC0 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 1U2O - NEC C12 H16 N6 O4 CCNC(=O)[C....
3 1TC6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 1U0Z - RDC C18 H17 Cl O6 C[C@@H]1C[....
5 1TBW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 1YT0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 2EXL - GDM C29 H40 N2 O9 C[C@H]1C[C....
8 2GFD Kd = 0.87 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
9 2YI0 Kd = 7.5 nM YI0 C15 H11 Cl N2 O3 S COc1ccc(cc....
10 2QFO Ki = 18 uM A13 C6 H6 F3 N3 Cc1cc(nc(n....
11 2WI7 ic50 = 0.058 uM 2KL C21 H23 Cl2 N5 O2 S CCNC(=O)c1....
12 2YEI - XQK C9 H9 N3 O3 Cc1c(c([nH....
13 3RLP Kd = 0.084 uM 3RP C12 H11 Cl2 N3 O Cc1cc(nc(n....
14 1UY7 ic50 > 200 uM PU4 C17 H21 N5 O CCCCn1c(nc....
15 3B24 Kd = 0.042 mM B2J C6 H10 N4 S CCSc1nc(nc....
16 3EKR Ki = 2.8 uM PY9 C18 H19 N O3 Cc1ccccc1[....
17 3R4N Ki = 0.13 uM FU5 C15 H15 Cl F3 N3 O Cc1cc(nc(n....
18 2YEG - XQG C6 H6 N4 S CSc1c2c([n....
19 3OWD - MEY C24 H18 Cl N3 O5 S c1ccc2c(c1....
20 3BMY ic50 = 0.03 uM CXZ C19 H20 Cl N3 O4 c1cc2c(cc1....
21 3VHD Kd = 0.52 nM VHE C19 H23 N5 O2 S Cc1cc(c2cc....
22 2XJJ Kd = 0.31 uM L81 C19 H20 N2 O2 CC1(CNc2c1....
23 2YE3 - VXX C9 H10 O4 COc1cc(ccc....
24 1UY8 ic50 = 75 uM PU5 C17 H21 N5 O CCCCn1c(nc....
25 3T10 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
26 4CWR Ki = 0.005 uM HAJ C17 H12 F N5 O2 c1cc2c(c(c....
27 3EKO Ki = 0.2 uM PYU C11 H9 N O4 c1ccn(c1)C....
28 4XIP Ki = 235 nM 40W C18 H20 N2 O2 Cc1cn(c2c1....
29 1UYE ic50 > 200 uM PU9 C20 H22 Cl N5 O3 COc1cc(c(c....
30 4O07 Ki = 0.042 uM FGH C27 H35 N3 O2 CC(C)Cc1cc....
31 2JJC - LGA C4 H5 N3 c1cnc(nc1)....
32 2YI5 Kd = 39 nM YI5 C16 H13 Cl N2 O4 S COc1ccc(cc....
33 1UY9 ic50 = 15.3 uM PU6 C17 H19 N5 O2 CCCCn1c(nc....
34 3OWB - BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
35 2YKB - YKB C23 H19 N5 O2 c1ccc2c(c1....
36 2QG2 Ki = 4 uM A91 C17 H15 N5 O2 Cc1cc(nc(n....
37 4B7P Kd = 0.346 nM 9UN C22 H22 N4 O7 CN1CCC(CC1....
38 4EFT ic50 = 85 uM EFT C16 H19 N3 O c1cc2c(cc1....
39 2WI6 ic50 = 0.23 uM ZZ6 C15 H12 Cl2 N4 O S CCNC(=O)c1....
40 2YEH - 2KU C9 H13 N5 O COCCCNc1c2....
41 4L94 - S46 C12 H16 N2 O2 CN1CCN(CC1....
42 2YKE - YKE C29 H19 N5 O c1cc(c2ccc....
43 4O04 Ki = 0.69 uM 2Q8 C21 H25 N3 O2 CC1(Cc2c(c....
44 2YE5 - 2A7 C7 H8 O3 COc1cc(cc(....
45 3FT5 ic50 = 15 uM MO8 C8 H11 N3 S Cc1c2c(nc(....
46 2XDU - LGA C4 H5 N3 c1cnc(nc1)....
47 2YEB - 2K4 C7 H6 N2 O c1cc2cn[nH....
48 3B26 Kd = 0.23 uM B2L C17 H15 N3 O Cc1cc(nc(n....
49 4XIQ Ki = 86 nM 40Y C20 H22 N2 O3 Cc1c2n(c3c....
50 3T0Z - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
51 4L8Z ic50 = 18.7 uM RL1 C22 H17 Br N4 O3 c1ccc2c(c1....
52 2YK9 - YK9 C19 H11 N3 O c1ccc2c(c1....
53 5M4H - 7FX C14 H12 F3 N3 O3 c1cc(c(cc1....
54 4AWQ ic50 = 479 nM 592 C29 H32 N4 O3 Cc1c(cccc1....
55 2VCJ ic50 = 0.021 uM 2EQ C23 H24 Cl N3 O5 CCNC(=O)c1....
56 3RLR Ki = 0.03 uM 3RR C16 H12 Cl2 N4 O Cc1c(c2c(n....
57 2XDX Kd = 0.35 uM WOE C11 H10 Cl N3 O COc1ccccc1....
58 3HEK Ki = 3.5 nM BD0 C22 H24 Cl F2 N2 O3 c1cc(ccc1C....
59 2XHT Kd = 1.1 uM C0Y C15 H21 N O3 CC(C)(C)c1....
60 2YEE - 2EC C7 H9 N5 CCn1cnc2c1....
61 3K98 Ki < 1 nM 1RC C18 H17 Cl N2 O4 CCNC(=O)[C....
62 3INX ic50 = 0.022 uM JZC C24 H30 N2 O6 c1c(cc(c2c....
63 2WI3 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
64 3B27 Kd = 6.9 uM B2T C10 H9 Cl N4 S CSc1nc(nc(....
65 4BQG - 50Q C12 H8 Cl2 O3 c1cc(c(cc1....
66 1UYD ic50 > 200 uM PU8 C19 H24 Cl N5 O3 CCCCn1c(nc....
67 2FWZ ic50 = 50 nM H71 C18 H21 I N6 O2 S CC(C)NCCCn....
68 2BYI ic50 = 0.461 uM 2DD C17 H15 Cl N4 O5 S c1cc(ccc1C....
69 4XIT Ki = 41 nM 40Z C25 H26 Cl N3 O3 Cc1c2n(c3c....
70 3VHA Kd = 40 nM VHA C21 H21 N3 O2 S Cc1ccc2cc1....
71 5FNC Kd = 77 uM IEE C12 H13 Cl N4 Cc1ccc(cc1....
72 1UYG ic50 = 53.5 uM PU2 C14 H14 F N5 O2 COc1ccc(c(....
73 3D0B Kd = 0.29 uM SNX C22 H23 N3 O3 COCCNc1cc(....
74 2WI4 ic50 = 1.56 uM ZZ4 C16 H11 Cl2 N5 c1ccc(cc1)....
75 2YEJ - XQK C9 H9 N3 O3 Cc1c(c([nH....
76 4AWO ic50 = 24 nM 99B C29 H37 N5 O3 CC[C@@H](C....
77 1UYI ic50 = 4.1 uM PUZ C19 H20 F N5 O2 COc1ccc(c(....
78 1BYQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
79 1UY6 ic50 > 200 uM PU3 C19 H25 N5 O3 CCCCn1c(nc....
80 4CWF Ki = 32.4 uM H05 C12 H13 N5 CCCc1nc2cc....
81 4W7T ic50 = 0.9 uM 3JC C15 H15 N3 O Cc1c2c(nc(....
82 2XJX Kd = 0.71 nM XJX C24 H31 N3 O3 CC(C)c1cc(....
83 4AWP ic50 = 81 nM 99A C30 H33 N5 O3 Cc1cc(c(cc....
84 2XJG Kd = 0.015 uM XJG C19 H21 N O3 CC(C)c1cc(....
85 4CWT Ki = 0.179 uM IK9 C19 H17 F N6 O3 c1cc2c(cc1....
86 4O09 Ki = 0.02 uM 2R6 C24 H30 N2 O2 Cc1cn(c2c1....
87 2BT0 ic50 = 5.7 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
88 2QG0 Ki = 1.9 uM A94 C17 H19 N5 O4 S Cc1cc(nc(n....
89 2XK2 Kd = 10 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
90 3R91 ic50 = 0.092 uM 06H C25 H32 N4 O3 Cc1c2n(c3c....
91 2CCS ic50 = 2 uM 4BH C13 H15 Cl N4 O2 c1c(c(cc(c....
92 2YKJ - YKJ C25 H18 N6 O c1ccc2c(c1....
93 4FCP - 42C C7 H9 N5 CN(C)c1c2c....
94 3WHA Kd = 0.48 nM WHA C19 H18 Cl N5 O2 S c1cc2c3c(c....
95 2YEA - 2A9 C8 H10 O3 COc1ccc(cc....
96 2YI7 Kd = 4.8 nM BZ8 C16 H13 Cl N2 O3 S CCOc1ccc(c....
97 2YE2 - XQI C9 H10 O4 COC(=O)Cc1....
98 4CWO Ki = 6.1 uM T62 C16 H13 N5 O2 c1ccc2c(c1....
99 4U93 ic50 = 0.013 uM 990 C20 H18 F N5 O2 Cc1c2c(nc(....
100 4CWS Ki = 0.012 uM G3R C19 H18 N6 O3 c1cc2c(cc1....
101 2BYH ic50 = 0.258 uM 2D7 C18 H14 Cl N3 O4 CC(=O)c1cc....
102 4EGI ic50 = 150 uM B2J C6 H10 N4 S CCSc1nc(nc....
103 1OSF - KOS C32 H48 N4 O8 C[C@H]1C[C....
104 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1[....
105 2YED - ADE C5 H5 N5 c1[nH]c2c(....
106 2YKC - YKC C25 H17 N5 O c1ccc2c(c1....
107 2WI2 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
108 2YE7 - 2GA C8 H10 N4 S3 Cc1c(c(n[n....
109 1UYF ic50 = 30 uM PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
110 3VHC Kd = 1.3 nM VHC C22 H22 N4 O2 S Cc1cc(c2cc....
111 2YK2 - YJX C18 H14 N4 O c1ccc2c(c1....
112 2XHR Kd = 0.0048 uM C0P C16 H17 Cl3 N4 O2 c1c(c(cc(c....
113 3R92 ic50 = 0.883 uM 06J C26 H34 N4 O2 Cc1c2n(c3c....
114 2CCT ic50 = 6.3 uM 2E1 C16 H20 Cl N5 O3 CCNC(=O)c1....
115 4XIR Ki = 115 nM 40X C23 H27 Cl N2 O3 CCC[C@H]1C....
116 4CWN Ki = 2.6 uM 6LV C18 H17 N5 O2 COc1cc(cc(....
117 1YET - GDM C29 H40 N2 O9 C[C@H]1C[C....
118 3QDD ic50 = 5.1 nM 94M C14 H15 Cl N6 O Cc1cnc(c(c....
119 2H55 - DZ8 C19 H22 F I N6 O2 CC(C)NCCCn....
120 1UYK ic50 = 17.1 uM PUX C17 H18 F N5 O2 CCCCn1c(nc....
121 2XDS - MT0 C9 H7 Cl N2 Cc1c2ccccc....
122 2WI1 ic50 > 4000 uM ZZ2 C8 H13 N3 O2 Cc1cc(nc(n....
123 4FCR Kd = 0.4 nM 0TM C19 H18 Cl N5 O3 S CN(C)C(=O)....
124 5FNF Kd = 700 uM TQL C12 H10 N2 O3 c1cc(cnc1)....
125 2YEC - XQ0 C8 H8 N2 O Cc1c2ccc(c....
126 4CWQ Ki = 0.088 uM W2D C17 H14 N6 O4 S c1cc2c(cc1....
127 2YE4 - 2FY C9 H10 O3 CCC(=O)c1c....
128 2BSM ic50 = 1.5 uM BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
129 2YKI Kd = 0.35 nM YKI C27 H18 N6 O c1ccc2c(c1....
130 3RLQ Ki = 0.04 uM 3RQ C15 H10 Cl2 N4 O Cc1nc(c2c(....
131 3MNR - SD1 C27 H31 N3 O5 Cc1cc2c(n1....
132 3K99 Ki = 60 nM PFT C15 H13 N O3 c1ccc2c(c1....
133 2YEF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
134 3B28 Kd = 0.0034 uM B2X C16 H13 Cl N4 O S CSc1nc(nc(....
135 3R4P Ki = 0.011 uM FU7 C21 H21 Cl2 F2 N7 O2 CC(CNC(=O)....
136 4NH8 Ki = 3 nM 2LC C22 H26 F N3 O3 Cc1cn(c2c1....
137 2XDK Kd = 250 uM XDK C9 H8 N4 c1cc(cnc1)....
138 2VCI ic50 = 0.021 uM 2GJ C26 H31 N3 O5 CCNC(=O)c1....
139 5M4E - 7F9 C18 H20 N2 O5 CCNC(=O)CN....
140 3QTF ic50 = 0.11 uM 05S C24 H32 N4 O2 Cc1c2n(c3c....
141 2WI5 ic50 = 0.9 uM ZZ5 C17 H15 N5 O2 S CCOc1ccc(c....
142 2XAB Kd = 0.54 nM VHD C18 H19 N O3 CC(C)c1cc(....
143 2UWD Kd = 4.5 nM 2GG C19 H17 Cl N2 O5 CCNC(=O)c1....
144 1UYH ic50 = 14.3 uM PU0 C18 H22 F N5 O2 CCCCn1c(nc....
145 2XDL Kd = 790 uM 2DL C12 H17 N O3 CCN(CC)C(=....
146 4L91 - X29 C12 H7 Br Cl N3 O2 c1cc2nnc(n....
147 3RKZ ic50 = 0.083 uM 06T C28 H39 N5 O3 Cc1c2n(c3c....
148 4EEH ic50 = 45 uM HH6 C13 H10 N2 O2 c1cc(ccc1c....
149 2YE8 - 2D3 C9 H9 N3 O3 Cc1c(c(n[n....
150 2YI6 - 6QM C18 H18 N2 O3 S CCc1cc(c(c....
151 2YJX - YJX C18 H14 N4 O c1ccc2c(c1....
152 4CWP Ki = 0.17 uM TV2 C17 H13 N5 O2 c1ccc2c(c1....
153 4NH7 Ki = 4 nM HIE C23 H27 F3 N4 O3 CC1(Cc2c(c....
154 4EFU ic50 = 0.25 uM EFU C24 H23 N3 O2 Cc1cccc(c1....
155 2YJW - YJW C16 H13 N O3 Cc1c(c(no1....
156 4O05 Ki = 0.037 uM 2Q9 C26 H34 N4 O2 CC(C)Nc1cc....
157 3B25 Kd = 0.86 uM B2K C12 H13 N3 O2 S Cc1ccc(cc1....
158 3OW6 - MEX C13 H10 N2 O3 c1ccc2c(c1....
159 3FT8 ic50 = 0.03 uM MOJ C20 H18 F N5 O Cc1c2c(nc(....
160 4EGH ic50 = 550 uM 0OY C11 H13 N O3 c1cc(ccc1C....
161 3INW ic50 = 0.039 uM JZB C24 H29 Cl N2 O6 c1c(c2c(c(....
162 3HHU ic50 = 41 nM 819 C21 H24 N4 O4 S CCOC(=O)NC....
163 4BQJ - XKL C18 H15 N3 O7 CCNC(=O)c1....
164 4O0B Ki = 0.005 uM 2QA C25 H30 N2 O2 Cc1cn(c2c1....
165 4JQL ic50 = 1 uM VJ6 C28 H41 N3 O9 C[C@H]1/C=....
166 1UYC ic50 = 41 uM PU7 C18 H23 N5 O2 CCCCn1c(nc....
167 2YE9 - 2D4 C20 H15 N O4 S2 c1ccc2c(c1....
168 2FWY ic50 = 200 nM H64 C18 H21 Br N6 O2 S CC(C)NCCCn....
169 3R4M Ki = 1.2 uM WOE C11 H10 Cl N3 O COc1ccccc1....
170 4EGK ic50 = 40 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
171 5FND Kd = 320 uM IQ5 C10 H11 N3 O S Cc1cc2c(cc....
172 3BM9 ic50 = 0.19 uM BXZ C13 H8 Br N O4 c1cc2c(cc1....
173 4FCQ Kd = 0.156 uM 2N6 C16 H14 N4 S Cc1ccc(c(c....
174 5GGZ ic50 = 0.056 uM 6TN C19 H23 N3 O4 CCOc1ncc2c....
175 2IOR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
176 4XDM - GDM C29 H40 N2 O9 C[C@H]1C[C....
177 4XC0 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
178 4XCJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
179 4XCL - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
180 4XD8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
181 1QYE - CDY C10 H12 Cl N5 O2 c1nc2c(nc(....
182 1QY8 - RDI C18 H23 Cl O6 C[C@@H]1C[....
183 2BRC ic50 = 7.1 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
184 4CE3 - L4V C18 H22 Cl N O4 CN1CCC/C=C....
185 2VW5 Ki = 3 nM BC6 C28 H42 N2 O6 C[C@H]1CCC....
186 4ASA - 59C C32 H45 N3 O8 C[C@H]1C[C....
187 1BGQ Kd = 2.7 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
188 2XX2 - 13C C17 H20 Cl N O4 c1c(c2c(c(....
189 2WEP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
190 2WER Kd = 90 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
191 2YGA Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
192 2FXS Kd = 0.52 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
193 2XX4 - 13I C20 H26 Cl N O6 CCO[C@H]([....
194 1AM1 Kd = 132 mM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
195 2XD6 ic50 = 0.011 uM XD6 C18 H19 Cl O6 c1c(c2c(c(....
196 2CGF Kd = 0.39 uM P2N C17 H19 Cl O5 c1c(c2c(c(....
197 1AMW Kd = 29 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
198 4ASG - 814 C35 H44 N2 O9 C[C@H]1C[C....
199 1A4H - GDM C29 H40 N2 O9 C[C@H]1C[C....
200 4CE2 - BO5 C19 H24 Cl N O4 CN1CC/C=C/....
201 2BRE ic50 < 1 uM KJ2 C18 H18 Cl N3 O3 c1cc(ccc1c....
202 2IWX Kd = 0.21 uM M1S C18 H21 Cl O5 c1c(c2c(c(....
203 2XX5 - 13N C25 H27 Cl N2 O5 c1ccc(cc1)....
204 2YGF Kd = 12 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
205 2VWC Ki = 0.24 uM BC2 C30 H42 N2 O8 C[C@H]1C[C....
206 4CE1 - 7FK C20 H26 Cl N O4 CN1CC/C=C/....
207 2WEQ Kd = 1.27 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
208 2YGE Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
209 5F5R - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
210 3NMQ - 7PP C21 H24 Cl N5 O2 Cc1cnc(c(c....
211 1UYM - PU3 C19 H25 N5 O3 CCCCn1c(nc....
212 3K60 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
213 1YC3 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
214 1YC4 Kd = 0.28 uM 43P C14 H14 N4 O2 CCc1cc(c(c....
215 1YC1 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ADP; Similar ligands found: 435
No: Ligand ECFP6 Tc MDL keys Tc
1 ADP 1 1
2 ATP 0.9 1
3 A2D 0.895522 0.971831
4 AQP 0.887324 1
5 5FA 0.887324 1
6 AP5 0.884058 0.971831
7 B4P 0.884058 0.971831
8 BA3 0.869565 0.971831
9 AN2 0.84507 0.985915
10 M33 0.833333 0.958333
11 ACQ 0.826667 0.972222
12 A 0.823529 0.971429
13 AMP 0.823529 0.971429
14 ACP 0.821918 0.972222
15 AR6 0.810811 0.971831
16 APR 0.810811 0.971831
17 ANP 0.802632 0.972222
18 AD9 0.8 0.972222
19 AGS 0.8 0.945946
20 SAP 0.8 0.945946
21 ADX 0.783784 0.873418
22 CA0 0.783784 0.945205
23 TAT 0.779221 0.958904
24 AMP MG 0.774648 0.891892
25 50T 0.773333 0.958333
26 ABM 0.763889 0.917808
27 APC 0.763158 0.958904
28 PRX 0.763158 0.893333
29 ATF 0.759494 0.958904
30 A22 0.753086 0.985915
31 A12 0.743243 0.958904
32 AP2 0.743243 0.958904
33 ADP MG 0.736842 0.905405
34 SRA 0.736111 0.918919
35 ADQ 0.73494 0.945205
36 25L 0.732558 0.985915
37 ADP BEF 0.727273 0.881579
38 BEF ADP 0.727273 0.881579
39 5AL 0.725 0.931507
40 2A5 0.717949 0.918919
41 A1R 0.714286 0.907895
42 AU1 0.714286 0.972222
43 ADP PO3 0.708861 0.943662
44 PAP 0.708861 0.985714
45 ATR 0.708861 0.971429
46 SRP 0.707317 0.906667
47 7D3 0.706667 0.905405
48 25A 0.702381 0.971831
49 ATP MG 0.7 0.905405
50 OAD 0.697674 0.945205
51 RBY 0.6875 0.932432
52 ADV 0.6875 0.932432
53 00A 0.686047 0.883117
54 5SV 0.682353 0.848101
55 8QN 0.682353 0.931507
56 OOB 0.682353 0.931507
57 3OD 0.681818 0.945205
58 BIS 0.681818 0.933333
59 ADP ALF 0.674699 0.87013
60 ALF ADP 0.674699 0.87013
61 AMO 0.674419 0.932432
62 4AD 0.674419 0.92
63 PAJ 0.674419 0.884615
64 GAP 0.670732 0.893333
65 MAP 0.670588 0.945946
66 DLL 0.666667 0.931507
67 ANP MG 0.666667 0.894737
68 VO4 ADP 0.666667 0.931507
69 AHX 0.666667 0.896104
70 ADP VO4 0.666667 0.931507
71 PTJ 0.662921 0.896104
72 3UK 0.659091 0.918919
73 SON 0.658228 0.932432
74 LAD 0.651685 0.860759
75 WAQ 0.651685 0.883117
76 PR8 0.651685 0.85
77 ITT 0.65 0.943662
78 7D4 0.65 0.905405
79 G5P 0.648936 0.921053
80 RAB 0.647059 0.84507
81 ADN 0.647059 0.84507
82 XYA 0.647059 0.84507
83 TXA 0.644444 0.932432
84 1ZZ 0.644444 0.839506
85 ME8 0.644444 0.839506
86 NB8 0.644444 0.896104
87 FYA 0.644444 0.905405
88 6AD 0.642857 0.909091
89 ADP BMA 0.640449 0.918919
90 G3A 0.638298 0.921053
91 DAL AMP 0.632184 0.905405
92 AFH 0.631579 0.884615
93 9SN 0.630435 0.871795
94 GTA 0.625 0.886076
95 YAP 0.623656 0.894737
96 FA5 0.623656 0.906667
97 UP5 0.622449 0.92
98 XAH 0.617021 0.839506
99 AV2 0.616279 0.917808
100 AOC 0.615385 0.821918
101 48N 0.612245 0.896104
102 4UV 0.610526 0.894737
103 TXD 0.606061 0.907895
104 DND 0.606061 0.932432
105 NAX 0.606061 0.873418
106 NXX 0.606061 0.932432
107 NAI 0.606061 0.907895
108 6V0 0.606061 0.896104
109 5N5 0.605634 0.819444
110 5AS 0.604938 0.77907
111 A4P 0.60396 0.843373
112 DAT 0.60241 0.905405
113 A2R 0.602273 0.985915
114 TXE 0.6 0.907895
115 OMR 0.6 0.851852
116 4UU 0.597938 0.894737
117 A A 0.597826 0.944444
118 A4D 0.597222 0.819444
119 5CD 0.597222 0.805556
120 AP0 0.594059 0.896104
121 4TC 0.594059 0.896104
122 A3P 0.592593 0.971429
123 139 0.592233 0.873418
124 T5A 0.592233 0.841463
125 7D5 0.592105 0.878378
126 ATP A A A 0.589474 0.930556
127 LAQ 0.585859 0.839506
128 MYR AMP 0.585106 0.817073
129 YLP 0.58 0.819277
130 UPA 0.578431 0.907895
131 7DD 0.578313 0.985714
132 ADJ 0.576923 0.851852
133 3AM 0.576923 0.929577
134 COD 0.575472 0.811765
135 NAD 0.575472 0.931507
136 3AT 0.574713 0.971831
137 JB6 0.574468 0.883117
138 4UW 0.574257 0.860759
139 EP4 0.573333 0.753247
140 A2P 0.573171 0.957143
141 CNA 0.571429 0.932432
142 TYM 0.568627 0.906667
143 PPS 0.568182 0.873418
144 TYR AMP 0.56701 0.881579
145 DTA 0.565789 0.786667
146 M2T 0.565789 0.734177
147 AR6 AR6 0.565657 0.917808
148 A3D 0.564815 0.918919
149 3DH 0.564103 0.773333
150 G5A 0.563218 0.77907
151 YLB 0.563107 0.819277
152 YLC 0.563107 0.839506
153 AMP DBH 0.561224 0.893333
154 MTA 0.558442 0.773333
155 DTP 0.556818 0.905405
156 AHZ 0.554455 0.817073
157 NA7 0.553191 0.958904
158 IOT 0.552381 0.831325
159 7MD 0.55 0.8625
160 ZAS 0.55 0.766234
161 IMO 0.548781 0.929577
162 YLA 0.54717 0.819277
163 NAE 0.544643 0.894737
164 TAD 0.544554 0.884615
165 A5A 0.544444 0.807229
166 2AM 0.544304 0.943662
167 TSB 0.543478 0.819277
168 6RE 0.54321 0.759494
169 AYB 0.542056 0.809524
170 NAQ 0.539823 0.871795
171 V3L 0.539326 0.971831
172 ARG AMP 0.539216 0.829268
173 AF3 ADP 3PG 0.538462 0.8375
174 SSA 0.538462 0.8
175 LA8 ALF 3PG 0.538462 0.8375
176 ALF ADP 3PG 0.538462 0.8375
177 ZID 0.535088 0.918919
178 LPA AMP 0.533981 0.817073
179 54H 0.532609 0.788235
180 52H 0.532609 0.77907
181 VMS 0.532609 0.788235
182 BTX 0.53211 0.841463
183 J7C 0.53012 0.769231
184 A3N 0.53012 0.786667
185 5X8 0.528736 0.763158
186 BT5 0.527273 0.831325
187 5CA 0.526882 0.8
188 53H 0.526882 0.77907
189 ARU 0.526316 0.860759
190 EAD 0.525862 0.873418
191 RGT 0.525253 0.958904
192 OVE 0.52439 0.905405
193 S4M 0.52381 0.666667
194 7DT 0.522727 0.985714
195 GDP 0.522222 0.92
196 DDS 0.522222 0.878378
197 AVV 0.521277 0.896104
198 NDE 0.521008 0.932432
199 7MC 0.518868 0.841463
200 DSH 0.518072 0.725
201 MAO 0.517647 0.759036
202 LSS 0.515789 0.761364
203 DSZ 0.515789 0.8
204 NSS 0.515789 0.8
205 P5A 0.515464 0.744444
206 DZD 0.513514 0.884615
207 NVA LMS 0.510417 0.761364
208 12D 0.509615 0.785714
209 NAD IBO 0.509091 0.87013
210 M24 0.508772 0.85
211 YLY 0.508772 0.809524
212 P1H 0.508333 0.851852
213 5AD 0.506849 0.746479
214 GJV 0.505882 0.75
215 LEU LMS 0.505155 0.761364
216 G A A A 0.504505 0.871795
217 4TA 0.504505 0.807229
218 NAJ PZO 0.504425 0.848101
219 KAA 0.5 0.752809
220 NDC 0.5 0.871795
221 7D7 0.5 0.743243
222 71V 0.5 0.907895
223 A3G 0.5 0.8
224 128 0.5 0.776471
225 GSU 0.5 0.77907
226 N0B 0.495726 0.819277
227 NJP 0.495495 0.945946
228 ODP 0.495495 0.909091
229 2SA 0.494624 0.932432
230 6C6 0.494505 0.881579
231 SFG 0.494382 0.75
232 0WD 0.491071 0.921053
233 YSA 0.490196 0.77907
234 PO4 PO4 A A A A PO4 0.489796 0.902778
235 6IA 0.48913 0.8375
236 SAM 0.48913 0.690476
237 A7D 0.488636 0.776316
238 6FA 0.488 0.841463
239 FB0 0.487805 0.804598
240 NAJ PYZ 0.487179 0.85
241 IDP 0.483516 0.918919
242 A5D 0.483516 0.786667
243 SA8 0.483516 0.707317
244 MHZ 0.483146 0.697674
245 PGS 0.483146 0.883117
246 D5M 0.482353 0.878378
247 DA 0.482353 0.878378
248 NEC 0.482353 0.746667
249 NIA 0.481928 0.822785
250 Y3J 0.480519 0.726027
251 FAD 0.480315 0.851852
252 FAS 0.480315 0.851852
253 FDA 0.48 0.833333
254 N6P 0.479592 0.915493
255 GGZ 0.479167 0.825
256 SAH 0.478261 0.74359
257 SAI 0.478261 0.734177
258 NPW 0.477477 0.886076
259 NDP 0.477477 0.921053
260 AAM 0.476744 0.971429
261 AMZ 0.47561 0.916667
262 C2R 0.47561 0.90411
263 A A A 0.474747 0.905405
264 GTP 0.473684 0.92
265 U A G G 0.473684 0.883117
266 SMM 0.473684 0.686047
267 TXP 0.473214 0.921053
268 NZQ 0.473214 0.909091
269 A3S 0.47191 0.810811
270 AMP NAD 0.470588 0.881579
271 SFD 0.46875 0.734043
272 AIR 0.468354 0.901408
273 AAT 0.468085 0.707317
274 EEM 0.468085 0.690476
275 Z5A 0.466667 0.77907
276 7C5 0.466667 0.818182
277 J7V 0.466667 0.833333
278 62F 0.465649 0.8625
279 FAY 0.462121 0.8625
280 ETB 0.461538 0.833333
281 DCA 0.461538 0.823529
282 A3T 0.461538 0.821918
283 A6D 0.46 0.722892
284 A U 0.459459 0.87013
285 6K6 0.459184 0.930556
286 GEK 0.459184 0.7375
287 RFL 0.458647 0.821429
288 S7M 0.458333 0.690476
289 NAP 0.458333 0.945205
290 4YB 0.457944 0.761364
291 WSA 0.454545 0.788235
292 TAP 0.454545 0.907895
293 FNK 0.454545 0.804598
294 COA 0.453782 0.823529
295 0T1 0.453782 0.823529
296 101 0.453488 0.878378
297 XNP 0.452174 0.873418
298 NA0 0.45082 0.932432
299 7RP 0.448276 0.928571
300 GP3 0.446809 0.921053
301 TM1 0.446602 0.77381
302 APU 0.446429 0.894737
303 PUA 0.445378 0.884615
304 V1N 0.443396 0.917808
305 7RA 0.443182 0.957747
306 30N 0.442623 0.752688
307 CAO 0.442623 0.795455
308 AMX 0.442623 0.833333
309 COS 0.442623 0.804598
310 ACK 0.44186 0.861111
311 QQY 0.44186 0.815789
312 649 0.441441 0.744444
313 0UM 0.44 0.698795
314 NHD 0.439655 0.905405
315 CMX 0.439024 0.823529
316 SCO 0.439024 0.823529
317 GCP 0.438776 0.896104
318 8BR 0.438202 0.906667
319 GNH 0.4375 0.907895
320 3AD 0.4375 0.805556
321 62X 0.435644 0.666667
322 ACO 0.435484 0.795455
323 FCX 0.435484 0.795455
324 FAM 0.435484 0.804598
325 GNP 0.434343 0.896104
326 NMX 0.433071 0.76087
327 MGP 0.43299 0.884615
328 PLP AAD 0.432203 0.741573
329 26A 0.432099 0.763158
330 HAX 0.432 0.804598
331 K15 0.431373 0.682353
332 DG1 0.430894 0.921053
333 1DG 0.430894 0.921053
334 QQX 0.430233 0.805195
335 2VA 0.430108 0.8
336 S8M 0.43 0.759494
337 2MC 0.429688 0.769231
338 3KK 0.428571 0.804598
339 6G0 0.428571 0.884615
340 FYN 0.428571 0.823529
341 P5F 0.428571 0.823529
342 NAD BBN 0.428571 0.841463
343 U G A 0.427481 0.839506
344 AS 0.426966 0.833333
345 FAI 0.426966 0.916667
346 RMB 0.426966 0.873239
347 1RB 0.425287 0.885714
348 MCD 0.425197 0.804598
349 OXK 0.425197 0.804598
350 COK 0.425197 0.804598
351 CA6 0.425197 0.729167
352 SOP 0.425197 0.804598
353 G1R 0.424242 0.907895
354 CC5 0.423077 0.816901
355 SXZ 0.423077 0.710843
356 F2N 0.422535 0.813953
357 NAD CJ3 0.422222 0.811765
358 ANZ 0.422018 0.8
359 CMC 0.421875 0.804598
360 CO6 0.421875 0.804598
361 1VU 0.421875 0.795455
362 ZDA 0.421053 0.864865
363 GDD 0.420561 0.884615
364 GKE 0.420561 0.884615
365 GDC 0.420561 0.884615
366 NFD 0.420168 0.883117
367 GSP 0.42 0.873418
368 D3Y 0.42 0.789474
369 MC4 0.419847 0.76087
370 3L1 0.419753 0.773333
371 3D1 0.419753 0.773333
372 FA9 0.41958 0.864198
373 5GP 0.419355 0.906667
374 G 0.419355 0.906667
375 KB1 0.419048 0.698795
376 SCD 0.418605 0.823529
377 CAJ 0.418605 0.804598
378 2BA 0.417582 0.915493
379 CMP 0.417582 0.901408
380 SO8 0.416667 0.789474
381 N01 0.416667 0.905405
382 VRT 0.416667 0.769231
383 3HC 0.415385 0.813953
384 A1S 0.415385 0.804598
385 BCO 0.415385 0.804598
386 IVC 0.415385 0.813953
387 MLC 0.415385 0.804598
388 1HE 0.415385 0.786517
389 NMN AMP PO4 0.415254 0.87013
390 2FA 0.414634 0.813333
391 MGO 0.414141 0.860759
392 3NZ 0.413462 0.782051
393 MCA 0.412214 0.795455
394 CAA 0.412214 0.813953
395 YE1 0.412214 0.813953
396 COO 0.412214 0.804598
397 GAV 0.411765 0.884615
398 P2P 0.411111 0.902778
399 JLN 0.411111 0.890411
400 ZZB 0.410256 0.77381
401 CNV FAD 0.410072 0.793103
402 SCA 0.409091 0.804598
403 RP1 0.409091 0.842105
404 103 0.409091 0.837838
405 2CP 0.409091 0.795455
406 SP1 0.409091 0.842105
407 PAX 0.408 0.829268
408 FAD NBT 0.407143 0.75
409 NVA 2AD 0.40625 0.74359
410 COW 0.406015 0.795455
411 BYC 0.406015 0.804598
412 2KQ 0.406015 0.786517
413 COF 0.406015 0.786517
414 3CP 0.406015 0.804598
415 IRC 0.406015 0.813953
416 1GZ 0.406015 0.795455
417 HGG 0.406015 0.804598
418 CA8 0.406015 0.729167
419 G2P 0.405941 0.884615
420 SLU 0.404959 0.770115
421 U A C C 0.404959 0.858974
422 RBZ 0.404494 0.849315
423 1CZ 0.404412 0.795455
424 BCA 0.402985 0.795455
425 FAQ 0.402985 0.804598
426 4CA 0.402985 0.795455
427 MTP 0.402439 0.730769
428 8OD 0.402062 0.945205
429 CO7 0.401515 0.804598
430 DAL FAD PER 0.401408 0.809524
431 G2R 0.4 0.884615
432 HXC 0.4 0.786517
433 ENQ 0.4 0.916667
434 GMV 0.4 0.896104
435 GRA 0.4 0.804598
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3K60; Ligand: ADP; Similar sites found: 52
This union binding pocket(no: 1) in the query (biounit: 3k60.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ZW5 COA 0.02378 0.4066 None
2 5FYR INS 0.01019 0.4034 1.79372
3 2ZKJ ADP 0.00001046 0.6072 2.69058
4 1NFQ NAI 0.03258 0.41099 2.69058
5 3KFC 61X 0.04112 0.40326 2.69058
6 1N46 PFA 0.03712 0.40071 2.69058
7 4ZVI 4S4 0.00007214 0.43304 3.13901
8 1KZN CBN 0.0001833 0.50917 3.41463
9 4BAE RWX 0.0003924 0.47952 3.41463
10 4B6C B5U 0.0005748 0.40538 3.57143
11 1GKZ ADP 0.00001325 0.56708 3.58744
12 1G0N PHH 0.03869 0.41555 3.58744
13 1G0N NDP 0.03673 0.41415 3.58744
14 1NF8 BOG 0.01398 0.4078 3.86473
15 1QZR ANP 0.000003237 0.61305 4.03587
16 1QZR CDX 0.00002372 0.61305 4.03587
17 3MDV CL6 0.04307 0.40439 4.03587
18 3BQD DAY 0.0289 0.40062 4.03587
19 2A3I C0R 0.02935 0.40027 4.4843
20 4PL9 ADP 0.0002321 0.49369 4.91803
21 4K90 MLA 0.00514 0.40612 4.93274
22 5IDM ANP 0.000003953 0.59087 5.02793
23 3TTZ 07N 0.001637 0.45165 5.55556
24 4BIX ADP 0.000555 0.46591 5.8296
25 1TID ATP 0.00005317 0.44624 5.88235
26 4P8O 883 0.001156 0.44021 5.88235
27 4GGL CJC 0.0008262 0.46896 6.04651
28 4NES UDP 0.02103 0.40257 6.14973
29 1HZP DAO 0.01408 0.43897 6.27803
30 1ZXM ANP 0.000005886 0.41725 6.27803
31 1B63 ANP 0.00008455 0.40958 6.27803
32 1I58 ACP 0.0001313 0.52108 6.34921
33 1I58 ADP 0.0002833 0.49215 6.34921
34 4HZ0 1AV 0.0004756 0.43221 6.57277
35 3A0T ADP 0.00009257 0.52423 6.57895
36 5IQD RIO 0.04024 0.41008 7.17489
37 5L7G 6QE 0.03009 0.40126 7.17489
38 1Y8O ADP 0.000003583 0.57985 8.07175
39 2C2A ADP 0.00003114 0.46006 8.52018
40 1S14 NOV 0.001137 0.45082 10.3093
41 4HY1 19X 0.0006068 0.43247 12.1076
42 2E9L PLM 0.02423 0.42217 12.5561
43 2E9L OLA 0.02526 0.42217 12.5561
44 2E9L BGC 0.02526 0.42217 12.5561
45 4EMV 0R9 0.0008422 0.40064 12.5561
46 2WPF FAD 0.04962 0.43469 13.9013
47 1ID0 ANP 0.00025 0.49209 15.1316
48 4GCZ ADP 0.0000283 0.54772 15.2466
49 1TH8 ADP 0.00006852 0.51681 17.2414
50 2HKJ RDC 0.0000007911 0.43374 17.9372
51 4URN NOV 0.0007249 0.46029 19.5556
52 1LTI GAL 0.000534 0.44856 20.8333
53 3D36 ADP 0.0000009762 0.49806 50
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