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 1256 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 (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: AGS; Similar ligands found: 407
No: Ligand ECFP6 Tc MDL keys Tc
1 AGS 1 1
2 SAP 1 1
3 BA3 0.887324 0.92
4 B4P 0.875 0.92
5 AP5 0.875 0.92
6 A2D 0.859155 0.92
7 ATP 0.84 0.945946
8 AQP 0.828947 0.945946
9 5FA 0.828947 0.945946
10 AN2 0.813333 0.933333
11 ADP 0.8 0.945946
12 APR 0.782051 0.92
13 AR6 0.782051 0.92
14 M33 0.779221 0.907895
15 AD9 0.772152 0.921053
16 ACP 0.769231 0.921053
17 SRA 0.756757 0.972973
18 A22 0.75 0.933333
19 50T 0.746835 0.907895
20 AMP 0.743243 0.918919
21 A 0.743243 0.918919
22 ADX 0.734177 0.9
23 CA0 0.734177 0.896104
24 ADQ 0.732558 0.896104
25 ACQ 0.731707 0.921053
26 ANP 0.731707 0.921053
27 25L 0.730337 0.933333
28 PRX 0.716049 0.848101
29 OAD 0.715909 0.896104
30 ATF 0.714286 0.909091
31 ABM 0.714286 0.87013
32 AMP MG 0.701299 0.846154
33 A12 0.696203 0.909091
34 AP2 0.696203 0.909091
35 A1R 0.693182 0.8625
36 TAT 0.690476 0.986486
37 5AL 0.682353 0.883117
38 25A 0.681818 0.92
39 3OD 0.681319 0.896104
40 APC 0.674699 0.909091
41 AU1 0.670732 0.921053
42 ADP MG 0.670732 0.858974
43 SRP 0.666667 0.860759
44 BEF ADP 0.662651 0.8375
45 ADP BEF 0.662651 0.8375
46 G3A 0.65625 0.875
47 4AD 0.655556 0.873418
48 AFH 0.649485 0.841463
49 G5P 0.649485 0.875
50 00A 0.648352 0.839506
51 ADV 0.647059 0.884615
52 ADP PO3 0.647059 0.893333
53 RBY 0.647059 0.884615
54 BIS 0.645161 0.886076
55 OOB 0.644444 0.883117
56 5SV 0.644444 0.807229
57 8QN 0.644444 0.883117
58 GTA 0.642857 0.843373
59 ATP MG 0.639535 0.858974
60 PAJ 0.637363 0.841463
61 AMO 0.637363 0.884615
62 ITT 0.630952 0.893333
63 AHX 0.630435 0.851852
64 DLL 0.630435 0.883117
65 VO4 ADP 0.629214 0.883117
66 ADP VO4 0.629214 0.883117
67 NB8 0.62766 0.851852
68 UP5 0.623762 0.873418
69 3UK 0.623656 0.871795
70 SON 0.619048 0.884615
71 ALF ADP 0.617977 0.82716
72 ADP ALF 0.617977 0.82716
73 OMR 0.617647 0.811765
74 LAD 0.617021 0.819277
75 WAQ 0.617021 0.839506
76 PR8 0.617021 0.809524
77 MAP 0.615385 0.897436
78 GAP 0.613636 0.848101
79 7D4 0.611765 0.858974
80 ANP MG 0.611111 0.85
81 FYA 0.610526 0.858974
82 1ZZ 0.610526 0.8
83 ME8 0.610526 0.821429
84 TXA 0.610526 0.884615
85 PTJ 0.610526 0.851852
86 ATR 0.609195 0.918919
87 PAP 0.609195 0.932432
88 NAX 0.607843 0.831325
89 6V0 0.607843 0.851852
90 NAI 0.607843 0.8625
91 ADP BMA 0.606383 0.871795
92 A4P 0.605769 0.804598
93 A2R 0.604396 0.933333
94 XYA 0.60274 0.8
95 ADN 0.60274 0.8
96 RAB 0.60274 0.8
97 48N 0.598039 0.851852
98 9SN 0.597938 0.829268
99 139 0.59434 0.831325
100 T5A 0.59434 0.802326
101 NXX 0.592233 0.884615
102 DND 0.592233 0.884615
103 TXD 0.592233 0.8625
104 YAP 0.591837 0.85
105 FA5 0.591837 0.860759
106 TXE 0.586538 0.8625
107 XAH 0.585859 0.8
108 A A 0.583333 0.894737
109 AP0 0.580952 0.851852
110 DAL AMP 0.580645 0.858974
111 4UV 0.58 0.85
112 2A5 0.579545 0.871795
113 AOC 0.578313 0.779221
114 COD 0.577982 0.795455
115 A3P 0.576471 0.918919
116 ATP A A A 0.575758 0.881579
117 CNA 0.574074 0.884615
118 LAQ 0.572816 0.865854
119 5AS 0.569767 0.804598
120 4UU 0.568627 0.85
121 YLP 0.567308 0.781609
122 UPA 0.566038 0.8625
123 4TC 0.566038 0.851852
124 YLB 0.566038 0.781609
125 5N5 0.565789 0.776316
126 ADJ 0.564815 0.811765
127 7D3 0.564706 0.858974
128 3AM 0.560976 0.88
129 A4D 0.558442 0.8
130 5CD 0.558442 0.763158
131 A2P 0.55814 0.905405
132 NA7 0.556701 0.909091
133 PPS 0.554348 0.9
134 G5A 0.549451 0.804598
135 GSP 0.547368 0.924051
136 4UW 0.54717 0.819277
137 JB6 0.545455 0.910256
138 3AT 0.543478 0.92
139 TYM 0.542056 0.860759
140 MYR AMP 0.54 0.77907
141 AR6 AR6 0.538462 0.87013
142 EP4 0.5375 0.716049
143 YLC 0.537037 0.8
144 7D5 0.536585 0.833333
145 NAD 0.535714 0.883117
146 M2T 0.530864 0.719512
147 DTA 0.530864 0.792208
148 3DH 0.53012 0.75641
149 2AM 0.53012 0.893333
150 AHZ 0.528302 0.821429
151 IOT 0.527273 0.793103
152 DTP 0.526882 0.858974
153 A3D 0.526316 0.871795
154 SSA 0.526316 0.825581
155 MTA 0.52439 0.75641
156 TYR AMP 0.524272 0.8375
157 YLA 0.522523 0.781609
158 BTX 0.522124 0.845238
159 6AD 0.521277 0.911392
160 AMP DBH 0.519231 0.848101
161 TAD 0.518868 0.8875
162 AYB 0.517857 0.772727
163 BT5 0.517544 0.835294
164 A5A 0.515789 0.833333
165 TSB 0.515464 0.845238
166 6RE 0.511628 0.722892
167 OVE 0.511628 0.933333
168 7DT 0.51087 0.932432
169 V3L 0.510638 0.92
170 AVV 0.510204 0.851852
171 7MD 0.509434 0.821429
172 LPA AMP 0.509259 0.843373
173 0WD 0.508772 0.875
174 NAE 0.508475 0.85
175 VMS 0.505155 0.813953
176 54H 0.505155 0.813953
177 52H 0.505155 0.804598
178 NSS 0.50505 0.825581
179 NAQ 0.504202 0.829268
180 EAD 0.504132 0.831325
181 FB0 0.504 0.769231
182 ZAS 0.5 0.728395
183 ARG AMP 0.5 0.790698
184 53H 0.5 0.804598
185 IMO 0.5 0.88
186 RGT 0.5 0.909091
187 AF3 ADP 3PG 0.5 0.797619
188 ARU 0.5 0.819277
189 ALF ADP 3PG 0.5 0.797619
190 LA8 ALF 3PG 0.5 0.797619
191 J7C 0.5 0.731707
192 5CA 0.5 0.825581
193 AV2 0.5 0.87013
194 NJP 0.5 0.897436
195 ZID 0.5 0.871795
196 A3N 0.5 0.746835
197 M24 0.5 0.809524
198 NPW 0.495575 0.843373
199 NDP 0.495575 0.875
200 DDS 0.494737 0.833333
201 S4M 0.494382 0.655556
202 6FA 0.492188 0.802326
203 DZD 0.491379 0.841463
204 NZQ 0.491228 0.864198
205 P5A 0.490196 0.769231
206 DSZ 0.49 0.825581
207 LSS 0.49 0.786517
208 MAO 0.488889 0.724138
209 DSH 0.488636 0.710843
210 P1H 0.488 0.811765
211 N0B 0.487603 0.781609
212 YLY 0.487395 0.772727
213 ODP 0.486957 0.864198
214 NVA LMS 0.485149 0.786517
215 FAS 0.484615 0.811765
216 SFD 0.484615 0.776596
217 FAD 0.484615 0.811765
218 FDA 0.484375 0.795455
219 5X8 0.483871 0.746835
220 DAT 0.483871 0.858974
221 NAJ PZO 0.483051 0.807229
222 G A A A 0.482759 0.829268
223 7MC 0.482143 0.802326
224 62F 0.481203 0.821429
225 PO4 PO4 A A A A PO4 0.480392 0.855263
226 LEU LMS 0.480392 0.786517
227 TXP 0.478261 0.875
228 7DD 0.478261 0.932432
229 GJV 0.477778 0.714286
230 NDE 0.47619 0.884615
231 GSU 0.475728 0.804598
232 KAA 0.475728 0.777778
233 5AD 0.474359 0.706667
234 NAD IBO 0.474138 0.82716
235 A3G 0.47191 0.759494
236 XNP 0.470085 0.831325
237 4TA 0.470085 0.770115
238 6C6 0.46875 0.8375
239 GP3 0.46875 0.875
240 NDC 0.46875 0.829268
241 7D7 0.468354 0.705128
242 SFG 0.468085 0.7125
243 YSA 0.46729 0.804598
244 FAY 0.466667 0.821429
245 DCA 0.466667 0.786517
246 ETB 0.466667 0.795455
247 U A G G 0.466102 0.839506
248 A A A 0.466019 0.858974
249 128 0.464286 0.741573
250 RFL 0.463235 0.784091
251 PUA 0.46281 0.841463
252 A7D 0.462366 0.759494
253 FNK 0.459259 0.769231
254 COA 0.459016 0.806818
255 0T1 0.459016 0.786517
256 7C5 0.458716 0.777778
257 A5D 0.458333 0.792208
258 SA8 0.458333 0.674419
259 MHZ 0.457447 0.666667
260 71V 0.456522 0.910256
261 NEC 0.455556 0.708861
262 GGZ 0.455446 0.851852
263 NAJ PYZ 0.455285 0.809524
264 SAI 0.453608 0.698795
265 SAH 0.453608 0.728395
266 Y3J 0.451219 0.688312
267 GEK 0.45098 0.722892
268 AS 0.450549 0.884615
269 4YB 0.45045 0.786517
270 SMM 0.45 0.674157
271 GTP 0.45 0.873418
272 SAM 0.44898 0.678161
273 6IA 0.44898 0.797619
274 TAP 0.448 0.935065
275 CAO 0.448 0.8
276 COS 0.448 0.808989
277 30N 0.448 0.776596
278 AMX 0.448 0.795455
279 AAT 0.444444 0.714286
280 CMX 0.444444 0.786517
281 SCO 0.444444 0.786517
282 EEM 0.444444 0.659091
283 P5F 0.443662 0.786517
284 PGS 0.442105 0.910256
285 FCX 0.440945 0.76087
286 ACO 0.440945 0.8
287 FAM 0.440945 0.769231
288 2SA 0.44 0.884615
289 AMP NAD 0.44 0.8375
290 NAP 0.44 0.896104
291 A U 0.439655 0.82716
292 APU 0.439655 0.85
293 D5M 0.43956 0.833333
294 DA 0.43956 0.833333
295 HAX 0.4375 0.769231
296 1DG 0.436508 0.875
297 Z5A 0.436508 0.744444
298 DG1 0.436508 0.875
299 V1N 0.436364 0.87013
300 S7M 0.435644 0.678161
301 2MC 0.435115 0.774194
302 WSA 0.434783 0.813953
303 AAM 0.434783 0.918919
304 649 0.434783 0.769231
305 3KK 0.434109 0.808989
306 FYN 0.434109 0.806818
307 NMN AMP PO4 0.433333 0.82716
308 NA0 0.433071 0.884615
309 C2R 0.431818 0.857143
310 AMZ 0.431818 0.868421
311 A3S 0.431579 0.769231
312 COK 0.430769 0.808989
313 OXK 0.430769 0.808989
314 SOP 0.430769 0.788889
315 MCD 0.430769 0.769231
316 CA6 0.430769 0.752577
317 GNH 0.43 0.8625
318 101 0.428571 0.833333
319 62X 0.428571 0.637363
320 N6P 0.428571 0.866667
321 F2N 0.427586 0.777778
322 NMX 0.427481 0.729167
323 CMC 0.427481 0.788889
324 1VU 0.427481 0.8
325 CO6 0.427481 0.808989
326 GDD 0.427273 0.841463
327 GKE 0.427273 0.841463
328 GDC 0.427273 0.841463
329 SCA 0.425373 0.808989
330 FA9 0.424658 0.823529
331 A6D 0.424528 0.729412
332 K15 0.424528 0.651685
333 SCD 0.424242 0.786517
334 CAJ 0.424242 0.769231
335 AIR 0.423529 0.853333
336 6K6 0.423077 0.881579
337 A3T 0.42268 0.779221
338 NIA 0.422222 0.783133
339 NHD 0.421488 0.858974
340 12D 0.421053 0.75
341 IVC 0.421053 0.818182
342 A1S 0.421053 0.788889
343 BCO 0.421053 0.808989
344 1HE 0.421053 0.791209
345 3HC 0.421053 0.818182
346 MLC 0.421053 0.808989
347 1CZ 0.42029 0.820225
348 GDP 0.42 0.873418
349 0UM 0.419048 0.666667
350 COO 0.41791 0.808989
351 YE1 0.41791 0.777778
352 MCA 0.41791 0.8
353 CAA 0.41791 0.818182
354 G1R 0.417476 0.8625
355 GCP 0.417476 0.851852
356 NAD CJ3 0.417266 0.837209
357 SXZ 0.416667 0.697674
358 MC4 0.414815 0.765957
359 2CP 0.414815 0.78022
360 PLP AAD 0.414634 0.728261
361 NVA 2AD 0.414141 0.707317
362 ZDA 0.414141 0.820513
363 NAD BBN 0.413043 0.802326
364 KB1 0.412844 0.666667
365 HGG 0.411765 0.808989
366 CA8 0.411765 0.770833
367 COF 0.411765 0.771739
368 BYC 0.411765 0.808989
369 COW 0.411765 0.8
370 U G A 0.411765 0.8
371 MGP 0.411765 0.841463
372 2KQ 0.411765 0.791209
373 3AD 0.411765 0.763158
374 3CP 0.411765 0.788889
375 IRC 0.411765 0.818182
376 1GZ 0.411765 0.8
377 N01 0.41129 0.858974
378 S8M 0.409524 0.743902
379 FAQ 0.408759 0.808989
380 4CA 0.408759 0.78022
381 BCA 0.408759 0.8
382 7RP 0.408602 0.878378
383 2VA 0.408163 0.759494
384 6G0 0.407767 0.841463
385 CO7 0.407407 0.808989
386 26A 0.406977 0.725
387 QQX 0.406593 0.857143
388 GRA 0.405797 0.808989
389 HXC 0.405797 0.791209
390 7RA 0.404255 0.906667
391 FAI 0.404255 0.868421
392 GPG 0.40367 0.864198
393 TGC 0.402878 0.8
394 RP1 0.402174 0.894737
395 QQY 0.402174 0.844156
396 SP1 0.402174 0.894737
397 ACK 0.402174 0.815789
398 TM1 0.4 0.738636
399 CO8 0.4 0.791209
400 CIC 0.4 0.788889
401 U A C C 0.4 0.817073
402 8BR 0.4 0.860759
403 S0N 0.4 0.769231
404 GNP 0.4 0.851852
405 APC G U 0.4 0.795181
406 2NE 0.4 0.791209
407 SLU 0.4 0.816092
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XCL; Ligand: AGS; Similar sites found: 48
This union binding pocket(no: 1) in the query (biounit: 4xcl.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ZFZ ARG 0.02996 0.42434 None
2 3N7S 3N7 0.02887 0.40744 None
3 3EHH ADP 0.00135 0.40016 0.917431
4 1ID0 ANP 0.00006799 0.45428 1.31579
5 4URN NOV 0.0002512 0.50448 1.33333
6 3EHG ATP 0.002602 0.43731 1.5625
7 4GGL CJC 0.000287 0.43419 1.86047
8 5EOO CIT 0.01873 0.40515 1.9305
9 1S16 ANP 0.00007077 0.46075 2.3166
10 4RW3 TDA 0.000343 0.50764 2.7027
11 4RW3 PLM 0.007168 0.46623 2.7027
12 5LIA 6XN 0.02102 0.41768 2.7027
13 4HY1 19X 0.00003475 0.52593 3.0888
14 2WR1 NAG 0.00000712 0.49428 3.0888
15 4ZVI 4S4 0.00003836 0.48838 3.0888
16 1S14 NOV 0.0001283 0.42062 3.09278
17 5OCA 9QZ 0.00242 0.47973 3.22581
18 2ZKJ ADP 0.000005739 0.56242 3.4749
19 5UC9 MYR 0.01178 0.4145 3.53982
20 1A05 IPM 0.02977 0.40099 4.2471
21 1KZN CBN 0.0001414 0.46508 4.39024
22 1TID ATP 0.00001469 0.5237 4.41176
23 3A0T ADP 0.000008269 0.5153 4.60526
24 1ZXM ANP 0.000001712 0.49446 4.6332
25 4URL XAM 0.00009341 0.44326 5.01931
26 5IDM ANP 0.0000002862 0.56673 5.02793
27 1I58 ACP 0.00004239 0.49492 5.29101
28 1I58 ADP 0.00007232 0.45793 5.29101
29 4EMV 0R9 0.0003353 0.44927 5.30973
30 1QZR CDX 0.00001638 0.56728 5.40541
31 1QZR ANP 0.000001613 0.56509 5.40541
32 5AAV GW5 0.02364 0.40879 5.55556
33 1GKZ ADP 0.00002163 0.49858 5.79151
34 5J32 IPM 0.02639 0.40347 6.17761
35 4BAE RWX 0.00004555 0.45032 6.34146
36 4PL9 ADP 0.000003606 0.50129 6.55738
37 3TTZ 07N 0.0004285 0.42161 6.56566
38 4BIX ADP 0.0002284 0.41497 6.94981
39 4P8O 883 0.000084 0.43215 6.95187
40 1KIJ NOV 0.0008021 0.43857 8.46154
41 1Y8O ADP 0.002347 0.43489 9.375
42 4ZOM 4Q3 0.04437 0.40445 9.77778
43 4B6C B5U 0.0002336 0.45518 10.7143
44 4GCZ ADP 0.000003493 0.52453 11.583
45 1TV5 N8E 0.01258 0.43122 11.9691
46 3WYJ H78 0.04396 0.4008 16.6008
47 2HKJ RDC 0.00000002764 0.54687 16.6023
48 3D36 ADP 0.00000009704 0.59436 17.3913
Feedback