Receptor
PDB id Resolution Class Description Source Keywords
4XCL 1.21 Å NON-ENZYME: OTHER N-TERMINAL DOMAIN OF HSP90 FROM DICTYOSTELIUM DISCOIDEUM IN WITH AGS DICTYOSTELIUM DISCOIDEUM HSP90 AGS CHAPERONE
Ref.: FIRST STRUCTURAL VIEW OF A PEPTIDE INTERACTING WITH NUCLEOTIDE BINDING DOMAIN OF HEAT SHOCK PROTEIN 90 SCI REP V. 5 17015 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AGS A:301;
 Valid;
 Atoms found LESS than expected: % Diff = 0.129;
 submit data
523.247 C10 H16 N5 O12 P3 S c1nc(...
MG A:302;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XCL 1.21 Å NON-ENZYME: OTHER N-TERMINAL DOMAIN OF HSP90 FROM DICTYOSTELIUM DISCOIDEUM IN WITH AGS DICTYOSTELIUM DISCOIDEUM HSP90 AGS CHAPERONE
Ref.: FIRST STRUCTURAL VIEW OF A PEPTIDE INTERACTING WITH NUCLEOTIDE BINDING DOMAIN OF HEAT SHOCK PROTEIN 90 SCI REP V. 5 17015 2015
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4XDM - GDM C29 H40 N2 O9 C[C@H]1C[C....
2 4XC0 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
3 4XCJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 4XCL - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
5 4XD8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
70% Homology Family (264)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6GQU - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 1UY7 ic50 > 200 uM PU4 C17 H21 N5 O CCCCn1c(nc....
3 3B24 Kd = 0.042 mM B2J C6 H10 N4 S CCSc1nc(nc....
4 3EKR Ki = 0.03 uM PY9 C18 H19 N O3 Cc1ccccc1[....
5 5J9X Kd = 0.000000064 M 6GC C20 H21 F N4 O4 CCCCN(C)C(....
6 3R4N Ki = 0.13 uM FU5 C15 H15 Cl F3 N3 O Cc1cc(nc(n....
7 2YEG - XQG C6 H6 N4 S CSc1c2c([n....
8 3OWD - MEY C24 H18 Cl N3 O5 S c1ccc2c(c1....
9 5LNY Kd = 42 nM 70K C25 H29 N5 O4 CN(c1ccc(c....
10 3BMY ic50 = 0.03 uM CXZ C19 H20 Cl N3 O4 c1cc2c(cc1....
11 3VHD Kd = 0.52 nM VHE C19 H23 N5 O2 S Cc1cc(c2cc....
12 2XJJ Kd = 0.31 uM L81 C19 H20 N2 O2 CC1(CNc2c1....
13 2YE3 - VXX C9 H10 O4 COc1cc(ccc....
14 6GPH - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
15 6EL5 Kd = 0.000000064 M PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
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 6EI5 Kd = 3.83 nM B5Q C25 H23 N5 O CNCc1ccccc....
27 3OWB - BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
28 2YKB - YKB C23 H19 N5 O2 c1ccc2c(c1....
29 2QG2 Ki = 4 uM A91 C17 H15 N5 O2 Cc1cc(nc(n....
30 4B7P Kd = 0.346 nM 9UN C22 H22 N4 O7 CN1CCC(CC1....
31 4EFT ic50 = 85 uM EFT C16 H19 N3 O c1cc2c(cc1....
32 2WI6 ic50 = 0.23 uM ZZ6 C15 H12 Cl2 N4 O S CCNC(=O)c1....
33 2YEH - 2KU C9 H13 N5 O COCCCNc1c2....
34 6GR5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 4L94 - S46 C12 H16 N2 O2 CN1CCN(CC1....
36 6GPP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
37 2YKE - YKE C29 H19 N5 O c1cc(c2ccc....
38 4O04 Ki = 0.69 uM 2Q8 C21 H25 N3 O2 CC1(Cc2c(c....
39 2YE5 - 2A7 C7 H8 O3 COc1cc(cc(....
40 3FT5 ic50 = 15 uM MO8 C8 H11 N3 S Cc1c2c(nc(....
41 2XDU - LGA C4 H5 N3 c1cnc(nc1)....
42 2YEB - 2K4 C7 H6 N2 O c1cc2cn[nH....
43 3B26 Kd = 0.23 uM B2L C17 H15 N3 O Cc1cc(nc(n....
44 4XIQ Ki = 86 nM 40Y C20 H22 N2 O3 Cc1c2n(c3c....
45 3T0Z - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
46 6GQS - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
47 4L8Z ic50 = 18.7 uM RL1 C22 H17 Br N4 O3 c1ccc2c(c1....
48 2YK9 - YK9 C19 H11 N3 O c1ccc2c(c1....
49 6EYA Kd = 33 nM C4K C24 H21 N3 O4 Cc1cccc(c1....
50 5M4H - 7FX C14 H12 F3 N3 O3 c1cc(c(cc1....
51 4AWQ ic50 = 479 nM 592 C29 H32 N4 O3 Cc1c(cccc1....
52 2VCJ ic50 = 0.021 uM 2EQ C23 H24 Cl N3 O5 CCNC(=O)c1....
53 3RLR Ki = 0.03 uM 3RR C16 H12 Cl2 N4 O Cc1c(c2c(n....
54 2XDX Kd = 0.35 uM WOE C11 H10 Cl N3 O COc1ccccc1....
55 6ELO Kd = 0.000000064 M BAW C18 H17 F N2 O2 CCc1cc(c(c....
56 3HEK Ki = 5.4 nM BD0 C22 H24 Cl F2 N2 O3 c1cc(ccc1C....
57 2XHT Kd = 1.1 uM C0Y C15 H21 N O3 CC(C)(C)c1....
58 2YEE - 2EC C7 H9 N5 CCn1cnc2c1....
59 3K98 Ki < 1 nM 1RC C18 H17 Cl N2 O4 CCNC(=O)[C....
60 3INX ic50 = 0.022 uM JZC C24 H30 N2 O6 c1c(cc(c2c....
61 2WI3 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
62 3B27 Kd = 6.9 uM B2T C10 H9 Cl N4 S CSc1nc(nc(....
63 4BQG - 50Q C12 H8 Cl2 O3 c1cc(c(cc1....
64 1UYD ic50 > 200 uM PU8 C19 H24 Cl N5 O3 CCCCn1c(nc....
65 2FWZ ic50 = 50 nM H71 C18 H21 I N6 O2 S CC(C)NCCCn....
66 2BYI ic50 = 0.461 uM 2DD C17 H15 Cl N4 O5 S c1cc(ccc1C....
67 4XIT Ki = 41 nM 40Z C25 H26 Cl N3 O3 Cc1c2n(c3c....
68 3VHA Kd = 40 nM VHA C21 H21 N3 O2 S Cc1ccc2cc1....
69 6U98 Ki = 378 nM Q2D C25 H24 F I N6 O4 S2 c1cc(cc(c1....
70 5J8U Kd = 0.000000064 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
71 5J6N - 6FF C18 H19 F N4 O5 S CCCN(C)S(=....
72 5FNC Kd = 77 uM IEE C12 H13 Cl N4 Cc1ccc(cc1....
73 5J6M Kd = 0.000000064 M 6FJ C21 H17 F N4 O5 CN(Cc1ccco....
74 1UYG ic50 = 53.5 uM PU2 C14 H14 F N5 O2 COc1ccc(c(....
75 3D0B Kd = 0.29 uM SNX C22 H23 N3 O3 COCCNc1cc(....
76 2WI4 ic50 = 1.56 uM ZZ4 C16 H11 Cl2 N5 c1ccc(cc1)....
77 2YEJ - XQK C9 H9 N3 O3 Cc1c(c([nH....
78 4AWO ic50 = 24 nM 99B C29 H37 N5 O3 CC[C@@H](C....
79 1UYI ic50 = 4.1 uM PUZ C19 H20 F N5 O2 COc1ccc(c(....
80 1BYQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
81 1UY6 ic50 > 200 uM PU3 C19 H25 N5 O3 CCCCn1c(nc....
82 4CWF Ki = 32.4 uM H05 C12 H13 N5 CCCc1nc2cc....
83 4W7T ic50 = 0.9 uM 3JC C15 H15 N3 O Cc1c2c(nc(....
84 2XJX Kd = 0.71 nM XJX C24 H31 N3 O3 CC(C)c1cc(....
85 4AWP ic50 = 81 nM 99A C30 H33 N5 O3 Cc1cc(c(cc....
86 2XJG Kd = 0.015 uM XJG C19 H21 N O3 CC(C)c1cc(....
87 4CWT Ki = 0.179 uM IK9 C19 H17 F N6 O3 c1cc2c(cc1....
88 6CYG Kd = 68 uM N5O C12 H16 N6 O5 c1nc(c2c(n....
89 4O09 Ki = 0.02 uM 2R6 C24 H30 N2 O2 Cc1cn(c2c1....
90 2BT0 ic50 = 5.7 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
91 2QG0 Ki = 1.9 uM A94 C17 H19 N5 O4 S Cc1cc(nc(n....
92 2XK2 Kd = 10 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
93 6HHR - G5E C14 H10 F N3 O2 S c1ccc(c(c1....
94 3R91 ic50 = 0.092 uM 06H C25 H32 N4 O3 Cc1c2n(c3c....
95 2CCS ic50 = 2 uM 4BH C13 H15 Cl N4 O2 c1c(c(cc(c....
96 2YKJ - YKJ C25 H18 N6 O c1ccc2c(c1....
97 6OLX Kd = 4.15 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
98 6GPY - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
99 5OCI Kd = 9 nM 9R8 C27 H28 N4 O3 Cc1cccc(c1....
100 4FCP - 42C C7 H9 N5 CN(C)c1c2c....
101 5J2X Kd = 0.000000064 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
102 3WHA Kd = 0.48 nM WHA C19 H18 Cl N5 O2 S c1cc2c3c(c....
103 6GR3 - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
104 6EY8 Kd = 1.55 uM C4T C23 H20 Cl N3 O2 CN(Cc1ccc(....
105 2YEA - 2A9 C8 H10 O3 COc1ccc(cc....
106 2YI7 Kd = 4.8 nM BZ8 C16 H13 Cl N2 O3 S CCOc1ccc(c....
107 2YE2 - XQI C9 H10 O4 COC(=O)Cc1....
108 6F1N Kd = 0.000000064 M C8W C20 H19 N5 O5 S COc1ccc(cc....
109 4CWO Ki = 6.1 uM T62 C16 H13 N5 O2 c1ccc2c(c1....
110 5J8M Kd = 0.000000064 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
111 4U93 ic50 = 0.013 uM 990 C20 H18 F N5 O2 Cc1c2c(nc(....
112 4CWS Ki = 0.012 uM G3R C19 H18 N6 O3 c1cc2c(cc1....
113 2BYH ic50 = 0.258 uM 2D7 C18 H14 Cl N3 O4 CC(=O)c1cc....
114 4EGI ic50 = 150 uM B2J C6 H10 N4 S CCSc1nc(nc....
115 1OSF - KOS C32 H48 N4 O8 C[C@H]1C[C....
116 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1[....
117 2YED - ADE C5 H5 N5 c1[nH]c2c(....
118 6CEO - D57 C22 H22 N2 O6 COC(=O)c1c....
119 2YKC - YKC C25 H17 N5 O c1ccc2c(c1....
120 6GPT - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
121 5VYY Kd = 0.62 uM 9QY C20 H19 Cl N2 O4 COC(=O)c1c....
122 2WI2 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
123 6GPF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
124 2YE7 - 2GA C8 H10 N4 S3 Cc1c(c(n[n....
125 1UYF ic50 = 30 uM PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
126 3VHC Kd = 1.3 nM VHC C22 H22 N4 O2 S Cc1cc(c2cc....
127 2YK2 - YJX C18 H14 N4 O c1ccc2c(c1....
128 5J64 Kd = 0.000000064 M 6G7 C14 H10 F N3 O3 c1ccc(c(c1....
129 2XHR Kd = 0.0048 uM C0P C16 H17 Cl3 N4 O2 c1c(c(cc(c....
130 3R92 ic50 = 0.883 uM 06J C26 H34 N4 O2 Cc1c2n(c3c....
131 2CCT ic50 = 6.3 uM 2E1 C16 H20 Cl N5 O3 CCNC(=O)c1....
132 4XIR Ki = 115 nM 40X C23 H27 Cl N2 O3 CCC[C@H]1C....
133 4CWN Ki = 2.6 uM 6LV C18 H17 N5 O2 COc1cc(cc(....
134 1YET - GDM C29 H40 N2 O9 C[C@H]1C[C....
135 3QDD Ki = 1.7 nM 94M C14 H15 Cl N6 O Cc1cnc(c(c....
136 6GPO - CMP C10 H12 N5 O6 P c1nc(c2c(n....
137 2H55 - DZ8 C19 H22 F I N6 O2 CC(C)NCCCn....
138 1UYK ic50 = 17.1 uM PUX C17 H18 F N5 O2 CCCCn1c(nc....
139 2XDS - MT0 C9 H7 Cl N2 Cc1c2ccccc....
140 2WI1 ic50 > 4000 uM ZZ2 C8 H13 N3 O2 Cc1cc(nc(n....
141 4FCR Kd = 0.4 nM 0TM C19 H18 Cl N5 O3 S CN(C)C(=O)....
142 5FNF Kd = 700 uM TQL C12 H10 N2 O3 c1cc(cnc1)....
143 5J27 Kd = 0.000000064 M 6FF C18 H19 F N4 O5 S CCCN(C)S(=....
144 2YEC - XQ0 C8 H8 N2 O Cc1c2ccc(c....
145 4CWQ Ki = 0.088 uM W2D C17 H14 N6 O4 S c1cc2c(cc1....
146 2YE4 - 2FY C9 H10 O3 CCC(=O)c1c....
147 2BSM ic50 = 1.5 uM BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
148 2YKI Kd = 0.35 nM YKI C27 H18 N6 O c1ccc2c(c1....
149 3RLQ Ki = 0.04 uM 3RQ C15 H10 Cl2 N4 O Cc1nc(c2c(....
150 3MNR - SD1 C27 H31 N3 O5 Cc1cc2c(n1....
151 3K99 Ki = 60 nM PFT C15 H13 N O3 c1ccc2c(c1....
152 5LNZ - 70Z C25 H31 N5 O4 CCCCN(C)C(....
153 5J20 Kd = 0.000000064 M 6FJ C21 H17 F N4 O5 CN(Cc1ccco....
154 6GQR - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
155 6U9A Ki = 164 nM Q2A C25 H24 F I N6 O4 S2 c1cc(cc(c1....
156 2YEF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
157 3B28 Kd = 0.0034 uM B2X C16 H13 Cl N4 O S CSc1nc(nc(....
158 3R4P Ki = 0.011 uM FU7 C21 H21 Cl2 F2 N7 O2 CC(CNC(=O)....
159 4NH8 Ki = 3 nM 2LC C22 H26 F N3 O3 Cc1cn(c2c1....
160 6ELN Kd = 0.000000064 M P4A C17 H16 N2 O3 Cc1c(c(n[n....
161 2XDK Kd = 250 uM XDK C9 H8 N4 c1cc(cnc1)....
162 2VCI ic50 = 0.021 uM 2GJ C26 H31 N3 O5 CCNC(=O)c1....
163 6CYH Kd = 708 uM N5A C12 H17 N7 O4 c1nc(c2c(n....
164 5M4E - 7F9 C18 H20 N2 O5 CCNC(=O)CN....
165 3QTF ic50 = 0.11 uM 05S C24 H32 N4 O2 Cc1c2n(c3c....
166 6EYB Kd = 4.22 uM C3Z C23 H18 N4 O c1ccc(cc1)....
167 2WI5 ic50 = 0.9 uM ZZ5 C17 H15 N5 O2 S CCOc1ccc(c....
168 2XAB Kd = 0.54 nM VHD C18 H19 N O3 CC(C)c1cc(....
169 2UWD Kd = 4.5 nM 2GG C19 H17 Cl N2 O5 CCNC(=O)c1....
170 1UYH ic50 = 14.3 uM PU0 C18 H22 F N5 O2 CCCCn1c(nc....
171 6GP8 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
172 2XDL Kd = 790 uM 2DL C12 H17 N O3 CCN(CC)C(=....
173 5J82 Kd = 0.000000064 M 6GV C18 H19 F N4 O5 S CC(C)N(C)S....
174 4L91 - X29 C12 H7 Br Cl N3 O2 c1cc2nnc(n....
175 6GR1 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
176 6GQ6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
177 3RKZ ic50 = 0.083 uM 06T C28 H39 N5 O3 Cc1c2n(c3c....
178 5LO0 - 70N C28 H26 F2 N6 O3 S CN1CCN(CC1....
179 4EEH ic50 = 45 uM HH6 C13 H10 N2 O2 c1cc(ccc1c....
180 2YE8 - 2D3 C9 H9 N3 O3 Cc1c(c(n[n....
181 2YI6 - 6QM C18 H18 N2 O3 S CCc1cc(c(c....
182 2YJX - YJX C18 H14 N4 O c1ccc2c(c1....
183 4CWP Ki = 0.17 uM TV2 C17 H13 N5 O2 c1ccc2c(c1....
184 4NH7 Ki = 4 nM E0G C23 H27 F3 N4 O3 CC1(Cc2c(c....
185 6EY9 Kd = 1.24 uM C4N C24 H22 Cl N3 O2 Cc1cccc(c1....
186 4EFU ic50 = 0.25 uM EFU C24 H23 N3 O2 Cc1cccc(c1....
187 5NYH Kd = 18.7 nM 9EK C24 H27 N5 O4 CN(c1ccc(c....
188 2YJW - YJW C16 H13 N O3 Cc1c(c(no1....
189 4O05 Ki = 0.037 uM 2Q9 C26 H34 N4 O2 CC(C)Nc1cc....
190 3B25 Kd = 0.86 uM B2K C12 H13 N3 O2 S Cc1ccc(cc1....
191 3OW6 - MEX C13 H10 N2 O3 c1ccc2c(c1....
192 3FT8 ic50 = 0.03 uM MOJ C20 H18 F N5 O Cc1c2c(nc(....
193 4EGH ic50 = 550 uM 0OY C11 H13 N O3 c1cc(ccc1C....
194 5ZR3 ic50 = 98 nM 9J0 C24 H24 N8 O Cc1cc(ccc1....
195 3INW ic50 = 0.039 uM JZB C24 H29 Cl N2 O6 c1c(c2c(c(....
196 3HHU ic50 = 41 nM 819 C21 H24 N4 O4 S CCOC(=O)NC....
197 6GPR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
198 6N8X Kd = 2 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
199 4BQJ - XKL C18 H15 N3 O7 CCNC(=O)c1....
200 4O0B Ki = 0.005 uM 2QA C25 H30 N2 O2 Cc1cn(c2c1....
201 4JQL ic50 = 1 uM VJ6 C28 H41 N3 O9 C[C@H]1/C=....
202 1UYC ic50 = 41 uM PU7 C18 H23 N5 O2 CCCCn1c(nc....
203 2YE9 - 2D4 C20 H15 N O4 S2 c1ccc2c(c1....
204 2FWY ic50 = 200 nM H64 C18 H21 Br N6 O2 S CC(C)NCCCn....
205 3R4M Ki = 1.2 uM WOE C11 H10 Cl N3 O COc1ccccc1....
206 6ELP Kd = 0.000000064 M BA8 C22 H18 Cl N3 O2 c1ccc(c(c1....
207 5J86 Kd = 0.000000064 M 6GW C22 H20 N4 O4 S Cc1ccccc1N....
208 4EGK Kd = 19 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
209 5FND Kd = 320 uM IQ5 C10 H11 N3 O S Cc1cc2c(cc....
210 3BM9 ic50 = 0.19 uM BXZ C13 H8 Br N O4 c1cc2c(cc1....
211 4FCQ Kd = 0.156 uM 2N6 C16 H14 N4 S Cc1ccc(c(c....
212 5GGZ ic50 = 0.056 uM 6TN C19 H23 N3 O4 CCOc1ncc2c....
213 2YI0 Kd = 7.5 nM YI0 C15 H11 Cl N2 O3 S COc1ccc(cc....
214 2QFO Kd = 20 uM A13 C6 H6 F3 N3 Cc1cc(nc(n....
215 2WI7 ic50 = 0.058 uM 2KL C21 H23 Cl2 N5 O2 S CCNC(=O)c1....
216 2YEI - XQK C9 H9 N3 O3 Cc1c(c([nH....
217 5J6L Kd = 0.000000064 M 6GC C20 H21 F N4 O4 CCCCN(C)C(....
218 5ODX Kd = 195 nM 9RZ C26 H31 N5 O5 CN(c1ccc(c....
219 3RLP Kd = 0.084 uM 3RP C12 H11 Cl2 N3 O Cc1cc(nc(n....
220 2IOR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
221 4XDM - GDM C29 H40 N2 O9 C[C@H]1C[C....
222 4XC0 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
223 4XCJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
224 4XCL - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
225 4XD8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
226 6N8Y Kd = 4.2 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
227 3NMQ - 7PP C21 H24 Cl N5 O2 Cc1cnc(c(c....
228 5UCJ Kd = 0.44 uM KU3 C19 H17 F N2 O3 CC(C)c1cc(....
229 1UYM - PU3 C19 H25 N5 O3 CCCCn1c(nc....
230 5UC4 Kd = 0.35 uM 83S C19 H19 N O3 CC(C)c1cc(....
231 2BRC ic50 = 7.1 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
232 4CE3 - L4V C18 H22 Cl N O4 CN1CCC/C=C....
233 2VW5 Kd = 3 nM BC6 C28 H42 N2 O6 C[C@H]1CCC....
234 4ASA - 59C C32 H45 N3 O8 C[C@H]1C[C....
235 1BGQ Kd = 2.7 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
236 2XX2 - 13C C17 H20 Cl N O4 c1c(c2c(c(....
237 2WEP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
238 2WER Kd = 90 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
239 2YGA Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
240 2FXS Kd = 0.87 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
241 2XX4 - 13I C20 H26 Cl N O6 CCO[C@H]([....
242 1AM1 Kd = 132 mM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
243 2XD6 ic50 = 0.65 uM XD6 C18 H19 Cl O6 c1c(c2c(c(....
244 2CGF Kd = 0.39 uM P2N C17 H19 Cl O5 c1c(c2c(c(....
245 1AMW Kd = 29 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
246 4ASG - 814 C35 H44 N2 O9 C[C@H]1C[C....
247 1A4H - GDM C29 H40 N2 O9 C[C@H]1C[C....
248 4CE2 - BO5 C19 H24 Cl N O4 CN1CC/C=C/....
249 2BRE ic50 < 1 uM KJ2 C18 H18 Cl N3 O3 c1cc(ccc1c....
250 2IWX Kd = 0.21 uM M1S C18 H21 Cl O5 c1c(c2c(c(....
251 2XX5 - 13N C25 H27 Cl N2 O5 c1ccc(cc1)....
252 2YGF Kd ~ 10 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
253 2VWC Kd = 0.24 uM BC2 C30 H42 N2 O8 C[C@H]1C[C....
254 4CE1 - 7FK C20 H26 Cl N O4 CN1CC/C=C/....
255 2WEQ Kd = 1.27 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
256 2YGE Kd = 8.62 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
257 6CJS - 2GJ C26 H31 N3 O5 CCNC(=O)c1....
258 6CJL - RDC C18 H17 Cl O6 C[C@@H]1C[....
259 6CJR - E0G C23 H27 F3 N4 O3 CC1(Cc2c(c....
260 6CJJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
261 3K60 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
262 1YC3 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
263 1YC4 Kd = 0.28 uM 43P C14 H14 N4 O2 CCc1cc(c(c....
264 1YC1 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
50% Homology Family (279)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6GQU - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 1UY7 ic50 > 200 uM PU4 C17 H21 N5 O CCCCn1c(nc....
3 3B24 Kd = 0.042 mM B2J C6 H10 N4 S CCSc1nc(nc....
4 3EKR Ki = 0.03 uM PY9 C18 H19 N O3 Cc1ccccc1[....
5 5J9X Kd = 0.000000064 M 6GC C20 H21 F N4 O4 CCCCN(C)C(....
6 3R4N Ki = 0.13 uM FU5 C15 H15 Cl F3 N3 O Cc1cc(nc(n....
7 2YEG - XQG C6 H6 N4 S CSc1c2c([n....
8 3OWD - MEY C24 H18 Cl N3 O5 S c1ccc2c(c1....
9 5LNY Kd = 42 nM 70K C25 H29 N5 O4 CN(c1ccc(c....
10 3BMY ic50 = 0.03 uM CXZ C19 H20 Cl N3 O4 c1cc2c(cc1....
11 3VHD Kd = 0.52 nM VHE C19 H23 N5 O2 S Cc1cc(c2cc....
12 2XJJ Kd = 0.31 uM L81 C19 H20 N2 O2 CC1(CNc2c1....
13 2YE3 - VXX C9 H10 O4 COc1cc(ccc....
14 6GPH - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
15 6EL5 Kd = 0.000000064 M PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
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 6EI5 Kd = 3.83 nM B5Q C25 H23 N5 O CNCc1ccccc....
27 3OWB - BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
28 2YKB - YKB C23 H19 N5 O2 c1ccc2c(c1....
29 2QG2 Ki = 4 uM A91 C17 H15 N5 O2 Cc1cc(nc(n....
30 4B7P Kd = 0.346 nM 9UN C22 H22 N4 O7 CN1CCC(CC1....
31 4EFT ic50 = 85 uM EFT C16 H19 N3 O c1cc2c(cc1....
32 2WI6 ic50 = 0.23 uM ZZ6 C15 H12 Cl2 N4 O S CCNC(=O)c1....
33 2YEH - 2KU C9 H13 N5 O COCCCNc1c2....
34 6GR5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 4L94 - S46 C12 H16 N2 O2 CN1CCN(CC1....
36 6GPP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
37 2YKE - YKE C29 H19 N5 O c1cc(c2ccc....
38 4O04 Ki = 0.69 uM 2Q8 C21 H25 N3 O2 CC1(Cc2c(c....
39 2YE5 - 2A7 C7 H8 O3 COc1cc(cc(....
40 3FT5 ic50 = 15 uM MO8 C8 H11 N3 S Cc1c2c(nc(....
41 2XDU - LGA C4 H5 N3 c1cnc(nc1)....
42 2YEB - 2K4 C7 H6 N2 O c1cc2cn[nH....
43 3B26 Kd = 0.23 uM B2L C17 H15 N3 O Cc1cc(nc(n....
44 4XIQ Ki = 86 nM 40Y C20 H22 N2 O3 Cc1c2n(c3c....
45 3T0Z - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
46 6GQS - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
47 4L8Z ic50 = 18.7 uM RL1 C22 H17 Br N4 O3 c1ccc2c(c1....
48 2YK9 - YK9 C19 H11 N3 O c1ccc2c(c1....
49 6EYA Kd = 33 nM C4K C24 H21 N3 O4 Cc1cccc(c1....
50 5M4H - 7FX C14 H12 F3 N3 O3 c1cc(c(cc1....
51 4AWQ ic50 = 479 nM 592 C29 H32 N4 O3 Cc1c(cccc1....
52 2VCJ ic50 = 0.021 uM 2EQ C23 H24 Cl N3 O5 CCNC(=O)c1....
53 3RLR Ki = 0.03 uM 3RR C16 H12 Cl2 N4 O Cc1c(c2c(n....
54 2XDX Kd = 0.35 uM WOE C11 H10 Cl N3 O COc1ccccc1....
55 6ELO Kd = 0.000000064 M BAW C18 H17 F N2 O2 CCc1cc(c(c....
56 3HEK Ki = 5.4 nM BD0 C22 H24 Cl F2 N2 O3 c1cc(ccc1C....
57 2XHT Kd = 1.1 uM C0Y C15 H21 N O3 CC(C)(C)c1....
58 2YEE - 2EC C7 H9 N5 CCn1cnc2c1....
59 3K98 Ki < 1 nM 1RC C18 H17 Cl N2 O4 CCNC(=O)[C....
60 3INX ic50 = 0.022 uM JZC C24 H30 N2 O6 c1c(cc(c2c....
61 2WI3 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
62 3B27 Kd = 6.9 uM B2T C10 H9 Cl N4 S CSc1nc(nc(....
63 4BQG - 50Q C12 H8 Cl2 O3 c1cc(c(cc1....
64 1UYD ic50 > 200 uM PU8 C19 H24 Cl N5 O3 CCCCn1c(nc....
65 2FWZ ic50 = 50 nM H71 C18 H21 I N6 O2 S CC(C)NCCCn....
66 2BYI ic50 = 0.461 uM 2DD C17 H15 Cl N4 O5 S c1cc(ccc1C....
67 4XIT Ki = 41 nM 40Z C25 H26 Cl N3 O3 Cc1c2n(c3c....
68 3VHA Kd = 40 nM VHA C21 H21 N3 O2 S Cc1ccc2cc1....
69 6U98 Ki = 378 nM Q2D C25 H24 F I N6 O4 S2 c1cc(cc(c1....
70 5J8U Kd = 0.000000064 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
71 5J6N - 6FF C18 H19 F N4 O5 S CCCN(C)S(=....
72 5FNC Kd = 77 uM IEE C12 H13 Cl N4 Cc1ccc(cc1....
73 5J6M Kd = 0.000000064 M 6FJ C21 H17 F N4 O5 CN(Cc1ccco....
74 1UYG ic50 = 53.5 uM PU2 C14 H14 F N5 O2 COc1ccc(c(....
75 3D0B Kd = 0.29 uM SNX C22 H23 N3 O3 COCCNc1cc(....
76 2WI4 ic50 = 1.56 uM ZZ4 C16 H11 Cl2 N5 c1ccc(cc1)....
77 2YEJ - XQK C9 H9 N3 O3 Cc1c(c([nH....
78 4AWO ic50 = 24 nM 99B C29 H37 N5 O3 CC[C@@H](C....
79 1UYI ic50 = 4.1 uM PUZ C19 H20 F N5 O2 COc1ccc(c(....
80 1BYQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
81 1UY6 ic50 > 200 uM PU3 C19 H25 N5 O3 CCCCn1c(nc....
82 4CWF Ki = 32.4 uM H05 C12 H13 N5 CCCc1nc2cc....
83 4W7T ic50 = 0.9 uM 3JC C15 H15 N3 O Cc1c2c(nc(....
84 2XJX Kd = 0.71 nM XJX C24 H31 N3 O3 CC(C)c1cc(....
85 4AWP ic50 = 81 nM 99A C30 H33 N5 O3 Cc1cc(c(cc....
86 2XJG Kd = 0.015 uM XJG C19 H21 N O3 CC(C)c1cc(....
87 4CWT Ki = 0.179 uM IK9 C19 H17 F N6 O3 c1cc2c(cc1....
88 6CYG Kd = 68 uM N5O C12 H16 N6 O5 c1nc(c2c(n....
89 4O09 Ki = 0.02 uM 2R6 C24 H30 N2 O2 Cc1cn(c2c1....
90 2BT0 ic50 = 5.7 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
91 2QG0 Ki = 1.9 uM A94 C17 H19 N5 O4 S Cc1cc(nc(n....
92 2XK2 Kd = 10 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
93 6HHR - G5E C14 H10 F N3 O2 S c1ccc(c(c1....
94 3R91 ic50 = 0.092 uM 06H C25 H32 N4 O3 Cc1c2n(c3c....
95 2CCS ic50 = 2 uM 4BH C13 H15 Cl N4 O2 c1c(c(cc(c....
96 2YKJ - YKJ C25 H18 N6 O c1ccc2c(c1....
97 6OLX Kd = 4.15 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
98 6GPY - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
99 5OCI Kd = 9 nM 9R8 C27 H28 N4 O3 Cc1cccc(c1....
100 4FCP - 42C C7 H9 N5 CN(C)c1c2c....
101 5J2X Kd = 0.000000064 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
102 3WHA Kd = 0.48 nM WHA C19 H18 Cl N5 O2 S c1cc2c3c(c....
103 6GR3 - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
104 6EY8 Kd = 1.55 uM C4T C23 H20 Cl N3 O2 CN(Cc1ccc(....
105 2YEA - 2A9 C8 H10 O3 COc1ccc(cc....
106 2YI7 Kd = 4.8 nM BZ8 C16 H13 Cl N2 O3 S CCOc1ccc(c....
107 2YE2 - XQI C9 H10 O4 COC(=O)Cc1....
108 6F1N Kd = 0.000000064 M C8W C20 H19 N5 O5 S COc1ccc(cc....
109 4CWO Ki = 6.1 uM T62 C16 H13 N5 O2 c1ccc2c(c1....
110 5J8M Kd = 0.000000064 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
111 4U93 ic50 = 0.013 uM 990 C20 H18 F N5 O2 Cc1c2c(nc(....
112 4CWS Ki = 0.012 uM G3R C19 H18 N6 O3 c1cc2c(cc1....
113 2BYH ic50 = 0.258 uM 2D7 C18 H14 Cl N3 O4 CC(=O)c1cc....
114 4EGI ic50 = 150 uM B2J C6 H10 N4 S CCSc1nc(nc....
115 1OSF - KOS C32 H48 N4 O8 C[C@H]1C[C....
116 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1[....
117 2YED - ADE C5 H5 N5 c1[nH]c2c(....
118 6CEO - D57 C22 H22 N2 O6 COC(=O)c1c....
119 2YKC - YKC C25 H17 N5 O c1ccc2c(c1....
120 6GPT - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
121 5VYY Kd = 0.62 uM 9QY C20 H19 Cl N2 O4 COC(=O)c1c....
122 2WI2 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
123 6GPF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
124 2YE7 - 2GA C8 H10 N4 S3 Cc1c(c(n[n....
125 1UYF ic50 = 30 uM PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
126 3VHC Kd = 1.3 nM VHC C22 H22 N4 O2 S Cc1cc(c2cc....
127 2YK2 - YJX C18 H14 N4 O c1ccc2c(c1....
128 5J64 Kd = 0.000000064 M 6G7 C14 H10 F N3 O3 c1ccc(c(c1....
129 2XHR Kd = 0.0048 uM C0P C16 H17 Cl3 N4 O2 c1c(c(cc(c....
130 3R92 ic50 = 0.883 uM 06J C26 H34 N4 O2 Cc1c2n(c3c....
131 2CCT ic50 = 6.3 uM 2E1 C16 H20 Cl N5 O3 CCNC(=O)c1....
132 4XIR Ki = 115 nM 40X C23 H27 Cl N2 O3 CCC[C@H]1C....
133 4CWN Ki = 2.6 uM 6LV C18 H17 N5 O2 COc1cc(cc(....
134 1YET - GDM C29 H40 N2 O9 C[C@H]1C[C....
135 3QDD Ki = 1.7 nM 94M C14 H15 Cl N6 O Cc1cnc(c(c....
136 6GPO - CMP C10 H12 N5 O6 P c1nc(c2c(n....
137 2H55 - DZ8 C19 H22 F I N6 O2 CC(C)NCCCn....
138 1UYK ic50 = 17.1 uM PUX C17 H18 F N5 O2 CCCCn1c(nc....
139 2XDS - MT0 C9 H7 Cl N2 Cc1c2ccccc....
140 2WI1 ic50 > 4000 uM ZZ2 C8 H13 N3 O2 Cc1cc(nc(n....
141 4FCR Kd = 0.4 nM 0TM C19 H18 Cl N5 O3 S CN(C)C(=O)....
142 5FNF Kd = 700 uM TQL C12 H10 N2 O3 c1cc(cnc1)....
143 5J27 Kd = 0.000000064 M 6FF C18 H19 F N4 O5 S CCCN(C)S(=....
144 2YEC - XQ0 C8 H8 N2 O Cc1c2ccc(c....
145 4CWQ Ki = 0.088 uM W2D C17 H14 N6 O4 S c1cc2c(cc1....
146 2YE4 - 2FY C9 H10 O3 CCC(=O)c1c....
147 2BSM ic50 = 1.5 uM BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
148 2YKI Kd = 0.35 nM YKI C27 H18 N6 O c1ccc2c(c1....
149 3RLQ Ki = 0.04 uM 3RQ C15 H10 Cl2 N4 O Cc1nc(c2c(....
150 3MNR - SD1 C27 H31 N3 O5 Cc1cc2c(n1....
151 3K99 Ki = 60 nM PFT C15 H13 N O3 c1ccc2c(c1....
152 5LNZ - 70Z C25 H31 N5 O4 CCCCN(C)C(....
153 5J20 Kd = 0.000000064 M 6FJ C21 H17 F N4 O5 CN(Cc1ccco....
154 6GQR - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
155 6U9A Ki = 164 nM Q2A C25 H24 F I N6 O4 S2 c1cc(cc(c1....
156 2YEF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
157 3B28 Kd = 0.0034 uM B2X C16 H13 Cl N4 O S CSc1nc(nc(....
158 3R4P Ki = 0.011 uM FU7 C21 H21 Cl2 F2 N7 O2 CC(CNC(=O)....
159 4NH8 Ki = 3 nM 2LC C22 H26 F N3 O3 Cc1cn(c2c1....
160 6ELN Kd = 0.000000064 M P4A C17 H16 N2 O3 Cc1c(c(n[n....
161 2XDK Kd = 250 uM XDK C9 H8 N4 c1cc(cnc1)....
162 2VCI ic50 = 0.021 uM 2GJ C26 H31 N3 O5 CCNC(=O)c1....
163 6CYH Kd = 708 uM N5A C12 H17 N7 O4 c1nc(c2c(n....
164 5M4E - 7F9 C18 H20 N2 O5 CCNC(=O)CN....
165 3QTF ic50 = 0.11 uM 05S C24 H32 N4 O2 Cc1c2n(c3c....
166 6EYB Kd = 4.22 uM C3Z C23 H18 N4 O c1ccc(cc1)....
167 2WI5 ic50 = 0.9 uM ZZ5 C17 H15 N5 O2 S CCOc1ccc(c....
168 2XAB Kd = 0.54 nM VHD C18 H19 N O3 CC(C)c1cc(....
169 2UWD Kd = 4.5 nM 2GG C19 H17 Cl N2 O5 CCNC(=O)c1....
170 1UYH ic50 = 14.3 uM PU0 C18 H22 F N5 O2 CCCCn1c(nc....
171 6GP8 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
172 2XDL Kd = 790 uM 2DL C12 H17 N O3 CCN(CC)C(=....
173 5J82 Kd = 0.000000064 M 6GV C18 H19 F N4 O5 S CC(C)N(C)S....
174 4L91 - X29 C12 H7 Br Cl N3 O2 c1cc2nnc(n....
175 6GR1 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
176 6GQ6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
177 3RKZ ic50 = 0.083 uM 06T C28 H39 N5 O3 Cc1c2n(c3c....
178 5LO0 - 70N C28 H26 F2 N6 O3 S CN1CCN(CC1....
179 4EEH ic50 = 45 uM HH6 C13 H10 N2 O2 c1cc(ccc1c....
180 2YE8 - 2D3 C9 H9 N3 O3 Cc1c(c(n[n....
181 2YI6 - 6QM C18 H18 N2 O3 S CCc1cc(c(c....
182 2YJX - YJX C18 H14 N4 O c1ccc2c(c1....
183 4CWP Ki = 0.17 uM TV2 C17 H13 N5 O2 c1ccc2c(c1....
184 4NH7 Ki = 4 nM E0G C23 H27 F3 N4 O3 CC1(Cc2c(c....
185 6EY9 Kd = 1.24 uM C4N C24 H22 Cl N3 O2 Cc1cccc(c1....
186 4EFU ic50 = 0.25 uM EFU C24 H23 N3 O2 Cc1cccc(c1....
187 5NYH Kd = 18.7 nM 9EK C24 H27 N5 O4 CN(c1ccc(c....
188 2YJW - YJW C16 H13 N O3 Cc1c(c(no1....
189 4O05 Ki = 0.037 uM 2Q9 C26 H34 N4 O2 CC(C)Nc1cc....
190 3B25 Kd = 0.86 uM B2K C12 H13 N3 O2 S Cc1ccc(cc1....
191 3OW6 - MEX C13 H10 N2 O3 c1ccc2c(c1....
192 3FT8 ic50 = 0.03 uM MOJ C20 H18 F N5 O Cc1c2c(nc(....
193 4EGH ic50 = 550 uM 0OY C11 H13 N O3 c1cc(ccc1C....
194 5ZR3 ic50 = 98 nM 9J0 C24 H24 N8 O Cc1cc(ccc1....
195 3INW ic50 = 0.039 uM JZB C24 H29 Cl N2 O6 c1c(c2c(c(....
196 3HHU ic50 = 41 nM 819 C21 H24 N4 O4 S CCOC(=O)NC....
197 6GPR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
198 6N8X Kd = 2 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
199 4BQJ - XKL C18 H15 N3 O7 CCNC(=O)c1....
200 4O0B Ki = 0.005 uM 2QA C25 H30 N2 O2 Cc1cn(c2c1....
201 4JQL ic50 = 1 uM VJ6 C28 H41 N3 O9 C[C@H]1/C=....
202 1UYC ic50 = 41 uM PU7 C18 H23 N5 O2 CCCCn1c(nc....
203 2YE9 - 2D4 C20 H15 N O4 S2 c1ccc2c(c1....
204 2FWY ic50 = 200 nM H64 C18 H21 Br N6 O2 S CC(C)NCCCn....
205 3R4M Ki = 1.2 uM WOE C11 H10 Cl N3 O COc1ccccc1....
206 6ELP Kd = 0.000000064 M BA8 C22 H18 Cl N3 O2 c1ccc(c(c1....
207 5J86 Kd = 0.000000064 M 6GW C22 H20 N4 O4 S Cc1ccccc1N....
208 4EGK Kd = 19 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
209 5FND Kd = 320 uM IQ5 C10 H11 N3 O S Cc1cc2c(cc....
210 3BM9 ic50 = 0.19 uM BXZ C13 H8 Br N O4 c1cc2c(cc1....
211 4FCQ Kd = 0.156 uM 2N6 C16 H14 N4 S Cc1ccc(c(c....
212 5GGZ ic50 = 0.056 uM 6TN C19 H23 N3 O4 CCOc1ncc2c....
213 1TC0 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
214 1U2O - NEC C12 H16 N6 O4 CCNC(=O)[C....
215 1TC6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
216 1U0Z - RDC C18 H17 Cl O6 C[C@@H]1C[....
217 1TBW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
218 6ASQ - VC4 C22 H20 Cl N O4 COC(=O)c1c....
219 1YT0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
220 2EXL - GDM C29 H40 N2 O9 C[C@H]1C[C....
221 2GFD Kd = 0.52 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
222 2YI0 Kd = 7.5 nM YI0 C15 H11 Cl N2 O3 S COc1ccc(cc....
223 2QFO Kd = 20 uM A13 C6 H6 F3 N3 Cc1cc(nc(n....
224 2WI7 ic50 = 0.058 uM 2KL C21 H23 Cl2 N5 O2 S CCNC(=O)c1....
225 2YEI - XQK C9 H9 N3 O3 Cc1c(c([nH....
226 5J6L Kd = 0.000000064 M 6GC C20 H21 F N4 O4 CCCCN(C)C(....
227 5ODX Kd = 195 nM 9RZ C26 H31 N5 O5 CN(c1ccc(c....
228 3RLP Kd = 0.084 uM 3RP C12 H11 Cl2 N3 O Cc1cc(nc(n....
229 2IOR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
230 4XDM - GDM C29 H40 N2 O9 C[C@H]1C[C....
231 4XC0 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
232 4XCJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
233 4XCL - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
234 4XD8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
235 1QYE - CDY C10 H12 Cl N5 O2 c1nc2c(nc(....
236 6CYI Kd = 9.1 uM N5O C12 H16 N6 O5 c1nc(c2c(n....
237 1QY8 - RDI C18 H23 Cl O6 C[C@@H]1C[....
238 6D28 Kd = 200 nM NEC C12 H16 N6 O4 CCNC(=O)[C....
239 6N8Y Kd = 4.2 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
240 3NMQ - 7PP C21 H24 Cl N5 O2 Cc1cnc(c(c....
241 5UCJ Kd = 0.44 uM KU3 C19 H17 F N2 O3 CC(C)c1cc(....
242 1UYM - PU3 C19 H25 N5 O3 CCCCn1c(nc....
243 5UC4 Kd = 0.35 uM 83S C19 H19 N O3 CC(C)c1cc(....
244 2BRC ic50 = 7.1 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
245 4CE3 - L4V C18 H22 Cl N O4 CN1CCC/C=C....
246 2VW5 Kd = 3 nM BC6 C28 H42 N2 O6 C[C@H]1CCC....
247 4ASA - 59C C32 H45 N3 O8 C[C@H]1C[C....
248 1BGQ Kd = 2.7 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
249 2XX2 - 13C C17 H20 Cl N O4 c1c(c2c(c(....
250 2WEP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
251 2WER Kd = 90 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
252 2YGA Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
253 2FXS Kd = 0.87 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
254 2XX4 - 13I C20 H26 Cl N O6 CCO[C@H]([....
255 1AM1 Kd = 132 mM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
256 2XD6 ic50 = 0.65 uM XD6 C18 H19 Cl O6 c1c(c2c(c(....
257 2CGF Kd = 0.39 uM P2N C17 H19 Cl O5 c1c(c2c(c(....
258 1AMW Kd = 29 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
259 4ASG - 814 C35 H44 N2 O9 C[C@H]1C[C....
260 1A4H - GDM C29 H40 N2 O9 C[C@H]1C[C....
261 4CE2 - BO5 C19 H24 Cl N O4 CN1CC/C=C/....
262 2BRE ic50 < 1 uM KJ2 C18 H18 Cl N3 O3 c1cc(ccc1c....
263 2IWX Kd = 0.21 uM M1S C18 H21 Cl O5 c1c(c2c(c(....
264 2XX5 - 13N C25 H27 Cl N2 O5 c1ccc(cc1)....
265 2YGF Kd ~ 10 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
266 2VWC Kd = 0.24 uM BC2 C30 H42 N2 O8 C[C@H]1C[C....
267 4CE1 - 7FK C20 H26 Cl N O4 CN1CC/C=C/....
268 2WEQ Kd = 1.27 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
269 2YGE Kd = 8.62 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
270 6CJS - 2GJ C26 H31 N3 O5 CCNC(=O)c1....
271 6CJL - RDC C18 H17 Cl O6 C[C@@H]1C[....
272 6CJR - E0G C23 H27 F3 N4 O3 CC1(Cc2c(c....
273 6CJJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
274 3K60 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
275 7C04 ic50 = 1.983 uM FEU C14 H11 Cl F3 N5 O COc1cc(ccc....
276 5F5R - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
277 1YC3 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
278 1YC4 Kd = 0.28 uM 43P C14 H14 N4 O2 CCc1cc(c(c....
279 1YC1 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AGS; Similar ligands found: 486
No: Ligand ECFP6 Tc MDL keys Tc
1 AGS 1 1
2 BA3 0.887324 0.92
3 B4P 0.875 0.92
4 AP5 0.875 0.92
5 A2D 0.859155 0.92
6 ATP 0.84 0.945946
7 HEJ 0.84 0.945946
8 5FA 0.828947 0.945946
9 AQP 0.828947 0.945946
10 AN2 0.813333 0.933333
11 ADP 0.8 0.945946
12 AT4 0.789474 0.986486
13 APR 0.782051 0.92
14 AR6 0.782051 0.92
15 M33 0.779221 0.907895
16 AD9 0.772152 0.921053
17 ACP 0.769231 0.921053
18 HQG 0.759036 0.933333
19 SRA 0.756757 0.972973
20 A22 0.75 0.933333
21 50T 0.746835 0.907895
22 AMP 0.743243 0.918919
23 A 0.743243 0.918919
24 ADX 0.734177 0.9
25 CA0 0.734177 0.896104
26 ADQ 0.732558 0.896104
27 ANP 0.731707 0.921053
28 ACQ 0.731707 0.921053
29 25L 0.730337 0.933333
30 6YZ 0.72619 0.921053
31 KG4 0.725 0.896104
32 PRX 0.716049 0.848101
33 9X8 0.715909 0.947368
34 OAD 0.715909 0.896104
35 ATF 0.714286 0.909091
36 45A 0.714286 0.87013
37 ABM 0.714286 0.87013
38 AMP MG 0.710526 0.88
39 JNT 0.704545 0.896104
40 A12 0.696203 0.909091
41 AP2 0.696203 0.909091
42 A1R 0.693182 0.8625
43 A3R 0.693182 0.8625
44 T99 0.690476 0.986486
45 TAT 0.690476 0.986486
46 5AL 0.682353 0.883117
47 8LE 0.682353 0.85
48 25A 0.681818 0.92
49 3OD 0.681319 0.896104
50 ADP MG 0.679012 0.893333
51 ADP BEF 0.679012 0.893333
52 APC 0.674699 0.909091
53 AU1 0.670732 0.921053
54 SRP 0.666667 0.860759
55 APC MG 0.666667 0.87013
56 8LH 0.666667 0.860759
57 KMQ 0.659574 0.884615
58 G3A 0.65625 0.875
59 4AD 0.655556 0.873418
60 QA7 0.651685 0.85
61 8LQ 0.651685 0.860759
62 G5P 0.649485 0.875
63 AFH 0.649485 0.841463
64 00A 0.648352 0.839506
65 ADP PO3 0.647059 0.893333
66 ATP MG 0.647059 0.893333
67 RBY 0.647059 0.884615
68 ADV 0.647059 0.884615
69 BIS 0.645161 0.886076
70 OZV 0.644444 0.92
71 5SV 0.644444 0.807229
72 8QN 0.644444 0.883117
73 OOB 0.644444 0.883117
74 GTA 0.642857 0.843373
75 BEF ADP 0.639535 0.87013
76 PAJ 0.637363 0.841463
77 AMO 0.637363 0.884615
78 VO4 ADP 0.636364 0.896104
79 ITT 0.630952 0.893333
80 DLL 0.630435 0.883117
81 AHX 0.630435 0.851852
82 NB8 0.62766 0.851852
83 V2G 0.625 0.851852
84 UP5 0.623762 0.873418
85 3UK 0.623656 0.871795
86 SON 0.619048 0.884615
87 ANP MG 0.617977 0.883117
88 ALF ADP 0.617977 0.82716
89 OMR 0.617647 0.811765
90 WAQ 0.617021 0.839506
91 LAD 0.617021 0.819277
92 B5V 0.617021 0.860759
93 PR8 0.617021 0.809524
94 DAL AMP 0.615385 0.858974
95 MAP 0.615385 0.897436
96 GAP 0.613636 0.848101
97 LMS 0.6125 0.853659
98 7D4 0.611765 0.858974
99 1ZZ 0.610526 0.8
100 ME8 0.610526 0.821429
101 PTJ 0.610526 0.851852
102 FYA 0.610526 0.858974
103 TXA 0.610526 0.884615
104 DQV 0.61 0.907895
105 PAP 0.609195 0.932432
106 ATR 0.609195 0.918919
107 6V0 0.607843 0.851852
108 NAX 0.607843 0.831325
109 NAI 0.607843 0.8625
110 ADP BMA 0.606383 0.871795
111 A4P 0.605769 0.804598
112 A2R 0.604396 0.933333
113 RAB 0.60274 0.8
114 ADN 0.60274 0.8
115 XYA 0.60274 0.8
116 48N 0.598039 0.851852
117 9SN 0.597938 0.829268
118 139 0.59434 0.831325
119 T5A 0.59434 0.802326
120 TXD 0.592233 0.8625
121 DND 0.592233 0.884615
122 B5Y 0.591837 0.85
123 B5M 0.591837 0.85
124 FA5 0.591837 0.860759
125 9ZD 0.591398 0.8625
126 9ZA 0.591398 0.8625
127 TXE 0.586538 0.8625
128 XAH 0.585859 0.8
129 HFD 0.58427 0.897436
130 JSQ 0.58427 0.897436
131 GA7 0.584158 0.860759
132 AP0 0.580952 0.851852
133 L3W 0.580952 0.884615
134 4UV 0.58 0.85
135 2A5 0.579545 0.871795
136 AOC 0.578313 0.779221
137 COD 0.577982 0.795455
138 A3P 0.576471 0.918919
139 ATP A A A 0.575758 0.881579
140 ATP A 0.575758 0.881579
141 CNA 0.574074 0.884615
142 LAQ 0.572816 0.865854
143 5AS 0.569767 0.804598
144 4UU 0.568627 0.85
145 YLP 0.567308 0.781609
146 4TC 0.566038 0.851852
147 YLB 0.566038 0.781609
148 UPA 0.566038 0.8625
149 5N5 0.565789 0.776316
150 ADJ 0.564815 0.811765
151 7D3 0.564706 0.858974
152 3AM 0.560976 0.88
153 A4D 0.558442 0.8
154 5CD 0.558442 0.763158
155 A2P 0.55814 0.905405
156 NA7 0.556701 0.909091
157 F2R 0.554545 0.823529
158 PPS 0.554348 0.9
159 H1Q 0.550562 0.857143
160 G5A 0.549451 0.804598
161 GSP 0.547368 0.924051
162 4UW 0.54717 0.819277
163 JB6 0.545455 0.910256
164 3AT 0.543478 0.92
165 TYM 0.542056 0.860759
166 MYR AMP 0.54 0.77907
167 80F 0.539823 0.845238
168 AR6 AR6 0.538462 0.87013
169 EP4 0.5375 0.716049
170 YLC 0.537037 0.8
171 7D5 0.536585 0.833333
172 NAD 0.535714 0.883117
173 DTA 0.530864 0.792208
174 M2T 0.530864 0.719512
175 2AM 0.53012 0.893333
176 3DH 0.53012 0.75641
177 AHZ 0.528302 0.821429
178 IOT 0.527273 0.793103
179 DTP 0.526882 0.858974
180 A3D 0.526316 0.871795
181 SSA 0.526316 0.825581
182 MTA 0.52439 0.75641
183 ARG AMP 0.52381 0.790698
184 YLA 0.522523 0.781609
185 BTX 0.522124 0.845238
186 6AD 0.521277 0.911392
187 AMP DBH 0.519231 0.848101
188 TAD 0.518868 0.8875
189 AYB 0.517857 0.772727
190 BT5 0.517544 0.835294
191 A5A 0.515789 0.833333
192 TSB 0.515464 0.845238
193 OVE 0.511628 0.933333
194 6RE 0.511628 0.722892
195 7DT 0.51087 0.932432
196 V3L 0.510638 0.92
197 AVV 0.510204 0.851852
198 7MD 0.509434 0.821429
199 LPA AMP 0.509259 0.843373
200 0WD 0.508772 0.875
201 NAE 0.508475 0.85
202 VMS 0.505155 0.813953
203 54H 0.505155 0.813953
204 NO7 0.505155 0.884615
205 52H 0.505155 0.804598
206 NSS 0.50505 0.825581
207 NAQ 0.504202 0.829268
208 EAD 0.504132 0.831325
209 FB0 0.504 0.769231
210 53H 0.5 0.804598
211 ALF ADP 3PG 0.5 0.797619
212 ZID 0.5 0.871795
213 CUU 0.5 0.92
214 IMO 0.5 0.88
215 J7C 0.5 0.731707
216 ZAS 0.5 0.728395
217 38V 0.5 0.843373
218 8X1 0.5 0.777778
219 AV2 0.5 0.87013
220 AF3 ADP 3PG 0.5 0.797619
221 RGT 0.5 0.909091
222 NJP 0.5 0.897436
223 NVA LMS 0.5 0.777778
224 M24 0.5 0.809524
225 5CA 0.5 0.825581
226 ARU 0.5 0.819277
227 A3N 0.5 0.746835
228 D4F 0.495798 0.843373
229 NPW 0.495575 0.843373
230 NDP 0.495575 0.875
231 NAD TDB 0.495495 0.87013
232 NAD IBO 0.495495 0.87013
233 LEU LMS 0.49505 0.736264
234 DDS 0.494737 0.833333
235 S4M 0.494382 0.655556
236 6MZ 0.494382 0.881579
237 6FA 0.492188 0.802326
238 DZD 0.491379 0.841463
239 NZQ 0.491228 0.864198
240 P5A 0.490196 0.769231
241 LSS 0.49 0.786517
242 DSZ 0.49 0.825581
243 MAO 0.488889 0.724138
244 DSH 0.488636 0.710843
245 P1H 0.488 0.811765
246 N0B 0.487603 0.781609
247 YLY 0.487395 0.772727
248 ODP 0.486957 0.864198
249 8PZ 0.485714 0.825581
250 9K8 0.485437 0.758242
251 FAS 0.484615 0.811765
252 FAD 0.484615 0.811765
253 SFD 0.484615 0.776596
254 FDA 0.484375 0.795455
255 O02 0.484211 0.875
256 DAT 0.483871 0.858974
257 5X8 0.483871 0.746835
258 NAJ PZO 0.483051 0.807229
259 7MC 0.482143 0.802326
260 NWW 0.481481 0.72
261 62F 0.481203 0.821429
262 LQJ 0.481132 0.87013
263 PO4 PO4 A A A A PO4 0.480392 0.855263
264 7DD 0.478261 0.932432
265 TXP 0.478261 0.875
266 GJV 0.477778 0.714286
267 NDE 0.47619 0.884615
268 KAA 0.475728 0.777778
269 GSU 0.475728 0.804598
270 5AD 0.474359 0.706667
271 A3G 0.47191 0.759494
272 K3K 0.471698 0.7625
273 XNP 0.470085 0.831325
274 AMP NAD 0.470085 0.858974
275 4TA 0.470085 0.770115
276 GP3 0.46875 0.875
277 NDC 0.46875 0.829268
278 6C6 0.46875 0.8375
279 7D7 0.468354 0.705128
280 SFG 0.468085 0.7125
281 YSA 0.46729 0.804598
282 NAJ PYZ 0.467213 0.770115
283 FAY 0.466667 0.821429
284 DCA 0.466667 0.786517
285 ETB 0.466667 0.795455
286 128 0.464286 0.741573
287 RFL 0.463235 0.784091
288 PUA 0.46281 0.841463
289 A7D 0.462366 0.759494
290 FNK 0.459259 0.769231
291 0T1 0.459016 0.786517
292 COA 0.459016 0.806818
293 7C5 0.458716 0.777778
294 A5D 0.458333 0.792208
295 SA8 0.458333 0.674419
296 MHZ 0.457447 0.666667
297 71V 0.456522 0.910256
298 8Q2 0.45614 0.797753
299 NEC 0.455556 0.708861
300 GGZ 0.455446 0.851852
301 B1U 0.453704 0.76087
302 SAH 0.453608 0.728395
303 SAI 0.453608 0.698795
304 Y3J 0.451219 0.688312
305 GEK 0.45098 0.722892
306 AS 0.450549 0.884615
307 4YB 0.45045 0.786517
308 SMM 0.45 0.674157
309 GTP 0.45 0.873418
310 V47 0.45 0.74359
311 K3E 0.449541 0.753086
312 6IA 0.44898 0.797619
313 SAM 0.44898 0.678161
314 AMX 0.448 0.795455
315 COS 0.448 0.808989
316 CAO 0.448 0.8
317 30N 0.448 0.776596
318 TAP 0.448 0.935065
319 J4G 0.447619 0.873418
320 SCO 0.444444 0.786517
321 AAT 0.444444 0.714286
322 CMX 0.444444 0.786517
323 EEM 0.444444 0.659091
324 P5F 0.443662 0.786517
325 KOY 0.442478 0.7625
326 PGS 0.442105 0.910256
327 FCX 0.440945 0.76087
328 ACO 0.440945 0.8
329 FAM 0.440945 0.769231
330 2SA 0.44 0.884615
331 HDV 0.44 0.848101
332 NAP 0.44 0.896104
333 9JJ 0.439716 0.821429
334 APU 0.439655 0.85
335 D5M 0.43956 0.833333
336 DA 0.43956 0.833333
337 HAX 0.4375 0.769231
338 QXP 0.436893 0.811765
339 Z5A 0.436508 0.744444
340 DG1 0.436508 0.875
341 1DG 0.436508 0.875
342 V1N 0.436364 0.87013
343 S7M 0.435644 0.678161
344 2MC 0.435115 0.774194
345 649 0.434783 0.769231
346 WSA 0.434783 0.813953
347 AAM 0.434783 0.918919
348 CZF 0.434343 0.883117
349 3KK 0.434109 0.808989
350 FYN 0.434109 0.806818
351 NMN AMP PO4 0.433333 0.82716
352 7L1 0.433071 0.8
353 NA0 0.433071 0.884615
354 C2R 0.431818 0.857143
355 AMZ 0.431818 0.868421
356 A3S 0.431579 0.769231
357 SOP 0.430769 0.788889
358 CA6 0.430769 0.752577
359 YZS 0.430769 0.770833
360 MCD 0.430769 0.769231
361 KGP 0.430769 0.770833
362 OXK 0.430769 0.808989
363 COK 0.430769 0.808989
364 QBQ 0.43 0.860759
365 GNH 0.43 0.8625
366 62X 0.428571 0.637363
367 101 0.428571 0.833333
368 N6P 0.428571 0.866667
369 NVA 2AD 0.428571 0.722892
370 F2N 0.427586 0.777778
371 CO6 0.427481 0.808989
372 CMC 0.427481 0.788889
373 NMX 0.427481 0.729167
374 1VU 0.427481 0.8
375 GKE 0.427273 0.841463
376 GDC 0.427273 0.841463
377 K2W 0.427273 0.705882
378 GDD 0.427273 0.841463
379 NWQ 0.426966 0.701299
380 SCA 0.425373 0.808989
381 9BG 0.425 0.851852
382 FA9 0.424658 0.823529
383 A6D 0.424528 0.729412
384 QXG 0.424528 0.802326
385 K15 0.424528 0.651685
386 CAJ 0.424242 0.769231
387 SCD 0.424242 0.786517
388 N5O 0.423913 0.725
389 AIR 0.423529 0.853333
390 6K6 0.423077 0.881579
391 A3T 0.42268 0.779221
392 NIA 0.422222 0.783133
393 KGA 0.422222 0.714286
394 K38 0.422018 0.740741
395 NHD 0.421488 0.858974
396 KGJ 0.421053 0.721649
397 3HC 0.421053 0.818182
398 IVC 0.421053 0.818182
399 MLC 0.421053 0.808989
400 BCO 0.421053 0.808989
401 1HE 0.421053 0.791209
402 A1S 0.421053 0.788889
403 12D 0.421053 0.75
404 R2V 0.420561 0.811765
405 1CZ 0.42029 0.820225
406 GDP 0.42 0.873418
407 0UM 0.419048 0.666667
408 FAJ 0.418919 0.793103
409 CAA 0.41791 0.818182
410 COO 0.41791 0.808989
411 MCA 0.41791 0.8
412 LCV 0.41791 0.762887
413 YE1 0.41791 0.777778
414 SO5 0.41791 0.762887
415 GCP 0.417476 0.851852
416 G1R 0.417476 0.8625
417 OZP 0.417391 0.694118
418 NAD CJ3 0.417266 0.837209
419 SXZ 0.416667 0.697674
420 O05 0.416667 0.804598
421 K2H 0.415094 0.719512
422 N5A 0.414894 0.7
423 YXS 0.414815 0.770833
424 MC4 0.414815 0.765957
425 YXR 0.414815 0.770833
426 2CP 0.414815 0.78022
427 K3H 0.414414 0.714286
428 ZDA 0.414141 0.820513
429 KY2 0.413462 0.697674
430 NAD BBN 0.413043 0.802326
431 KB1 0.412844 0.666667
432 COW 0.411765 0.8
433 KFV 0.411765 0.742268
434 IRC 0.411765 0.818182
435 1GZ 0.411765 0.8
436 HGG 0.411765 0.808989
437 MGP 0.411765 0.841463
438 BYC 0.411765 0.808989
439 3AD 0.411765 0.763158
440 3CP 0.411765 0.788889
441 2KQ 0.411765 0.791209
442 CA8 0.411765 0.770833
443 COF 0.411765 0.771739
444 N01 0.41129 0.858974
445 PLP AAD 0.41129 0.73913
446 S8M 0.409524 0.743902
447 COA FLC 0.409449 0.775281
448 FAQ 0.408759 0.808989
449 BCA 0.408759 0.8
450 4CA 0.408759 0.78022
451 7RP 0.408602 0.878378
452 2VA 0.408163 0.759494
453 6G0 0.407767 0.841463
454 CO7 0.407407 0.808989
455 K2K 0.407407 0.702381
456 26A 0.406977 0.725
457 Q34 0.40678 0.644444
458 QQX 0.406593 0.857143
459 GRA 0.405797 0.808989
460 HXC 0.405797 0.791209
461 KYB 0.40566 0.697674
462 KL2 0.404494 0.794872
463 7RA 0.404255 0.906667
464 FAI 0.404255 0.868421
465 GPG 0.40367 0.864198
466 K2R 0.40367 0.835443
467 TGC 0.402878 0.8
468 SP1 0.402174 0.894737
469 QQY 0.402174 0.844156
470 RP1 0.402174 0.894737
471 ACK 0.402174 0.815789
472 DZ4 0.401961 0.8375
473 KYE 0.401786 0.681818
474 APC G U 0.401575 0.795181
475 8BR 0.4 0.860759
476 KY5 0.4 0.690476
477 9GM 0.4 0.851852
478 GNP 0.4 0.851852
479 SLU 0.4 0.816092
480 KXW 0.4 0.674419
481 S0N 0.4 0.769231
482 CO8 0.4 0.791209
483 CIC 0.4 0.788889
484 2NE 0.4 0.791209
485 TM1 0.4 0.738636
486 EO7 0.4 0.813953
Similar Ligands (3D)
Ligand no: 1; Ligand: AGS; Similar ligands found: 27
No: Ligand Similarity coefficient
1 ADP ALF 0.9782
2 ADP AF3 0.9674
3 GDP AF3 0.9569
4 ALF GDP 0.9557
5 GDP ALF 0.9520
6 GDP BEF 0.9444
7 DBG 0.9424
8 BEF GDP 0.9401
9 DGT 0.9355
10 UTP 0.9231
11 CTP 0.9211
12 2KH 0.9090
13 DCP 0.9032
14 GH3 0.9015
15 TTP 0.8934
16 GDP MG 0.8916
17 Y9Z 0.8809
18 ALF 5GP 0.8802
19 NYZ 0.8703
20 IDP 0.8674
21 NX8 0.8652
22 D3T 0.8642
23 DGI 0.8617
24 8DG 0.8610
25 GP2 0.8595
26 DUP 0.8579
27 M7G 0.8576
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XCL; Ligand: AGS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4xcl.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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