Receptor
PDB id Resolution Class Description Source Keywords
2YEA 1.73 Å EC: 3.6.4.10 HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL SCREENING HOMO SAPIENS PU3 ATPASE CHAPERONE STRESS RESPONSE NUCLEOTIDE-BINDINGATP-BINDING PHOSPHOPROTEIN PHOSPHORYLATION
Ref.: HOW WELL CAN FRAGMENTS EXPLORE ACCESSED CHEMICAL SP CASE STUDY FROM HEAT SHOCK PROTEIN 90. J.MED.CHEM. V. 54 3989 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2A9 A:1224;
Valid;
none;
submit data
154.163 C8 H10 O3 COc1c...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4B7P 1.7 Å EC: 3.6.4.10 STRUCTURE OF HSP90 WITH NMS-E973 INHIBITOR BOUND HOMO SAPIENS ATPASE CHAPERONE ATP-BINDING
Ref.: NMS-E973, A NOVEL SYNTHETIC INHIBITOR OF HSP90 WITH ACTIVITY IN MODELS OF DRUG RESISTANCE TO TARGETED A INCLUDING INTRACRANIAL METASTASES. CLIN.CANCER RES. V. 19 3520 2013
Members (212)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 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....
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: 2A9; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 2A9 1 1
2 VOH 0.540541 0.888889
3 FT3 0.458333 0.71875
4 F9G 0.435897 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: 2A9; Similar ligands found: 1116
No: Ligand Similarity coefficient
1 ZZT 0.9776
2 HMH 0.9755
3 8WO 0.9741
4 HX3 0.9712
5 KOJ 0.9658
6 8H8 0.9655
7 FYU 0.9650
8 NSP 0.9628
9 DHB 0.9624
10 INO 0.9623
11 24B 0.9618
12 HBA 0.9598
13 3DM 0.9588
14 URC 0.9575
15 93K 0.9568
16 4NC 0.9561
17 GXY 0.9541
18 HMU 0.9538
19 GLC 0.9533
20 1P8 0.9532
21 2HO 0.9529
22 BHA 0.9528
23 TH7 0.9518
24 8TX 0.9517
25 PZM 0.9515
26 DOB 0.9513
27 P9P 0.9510
28 NOJ 0.9509
29 MYJ 0.9506
30 CHB 0.9491
31 FA0 0.9488
32 5CU 0.9488
33 EUG 0.9485
34 V55 0.9476
35 PNZ 0.9475
36 4XR 0.9474
37 IHB 0.9473
38 7MU 0.9470
39 NPO 0.9469
40 2EC 0.9468
41 9TW 0.9468
42 4VP 0.9465
43 4M0 0.9455
44 LDP 0.9453
45 ANN 0.9441
46 XIY 0.9434
47 4AA 0.9433
48 XAZ 0.9430
49 ES2 0.9425
50 PHB 0.9423
51 5NU 0.9421
52 4NM 0.9420
53 SYV 0.9416
54 94W 0.9411
55 4HM 0.9408
56 4JQ 0.9407
57 PQK 0.9404
58 PAB 0.9403
59 BZ3 0.9399
60 DGJ 0.9392
61 DQU 0.9390
62 12T 0.9389
63 CWJ 0.9388
64 5OB 0.9384
65 5MH 0.9381
66 PBZ 0.9381
67 1M2 0.9381
68 IPB 0.9380
69 AC6 0.9379
70 JLZ 0.9378
71 URF 0.9377
72 B53 0.9373
73 FBB 0.9372
74 DFB 0.9372
75 K2T 0.9370
76 F0J 0.9368
77 42J 0.9367
78 B62 0.9366
79 YRL 0.9365
80 ICP 0.9363
81 75K 0.9360
82 ET2 0.9360
83 XQ0 0.9360
84 BTY 0.9360
85 MR1 0.9360
86 LYL 0.9355
87 BGC 0.9354
88 IF7 0.9353
89 1MC 0.9352
90 PYD 0.9351
91 9R5 0.9349
92 QBK 0.9342
93 C2B 0.9342
94 5JQ 0.9340
95 4YO 0.9338
96 VGD 0.9335
97 36R 0.9334
98 TH0 0.9332
99 P72 0.9331
100 4CL 0.9330
101 EV0 0.9329
102 TDR 0.9328
103 4FA 0.9327
104 MCT 0.9326
105 AHR 0.9325
106 BPN 0.9322
107 IFL 0.9322
108 NOY 0.9321
109 5VM 0.9320
110 F81 0.9319
111 4MA 0.9319
112 OTW 0.9318
113 XYP 0.9318
114 BZX 0.9317
115 AMH 0.9317
116 MS9 0.9317
117 KJU 0.9317
118 B55 0.9310
119 WBU 0.9310
120 I3A 0.9309
121 Q88 0.9308
122 KIB 0.9306
123 IDH 0.9305
124 Z82 0.9305
125 717 0.9303
126 5JL 0.9302
127 6ME 0.9301
128 4JO 0.9300
129 CLW 0.9300
130 FHB 0.9300
131 NNO 0.9300
132 G3F 0.9298
133 0P6 0.9297
134 GAL 0.9297
135 4A3 0.9296
136 4JL 0.9296
137 QX4 0.9295
138 XX2 0.9295
139 5UC 0.9294
140 VNL 0.9293
141 4P5 0.9293
142 PQ0 0.9291
143 JZ2 0.9290
144 5XC 0.9289
145 DIE 0.9286
146 HBD 0.9285
147 XHP 0.9282
148 44W 0.9282
149 4M4 0.9280
150 3XX 0.9280
151 GCS 0.9280
152 G2F 0.9276
153 G4D 0.9276
154 8ZE 0.9268
155 TWO 0.9267
156 3A9 0.9267
157 FBA 0.9258
158 43M 0.9256
159 1F1 0.9256
160 1Y6 0.9255
161 3HM 0.9254
162 7B4 0.9253
163 AEF 0.9252
164 0HN 0.9251
165 8S0 0.9251
166 44V 0.9250
167 4JJ 0.9250
168 MQN 0.9250
169 XYD 0.9250
170 23A 0.9250
171 0FO 0.9250
172 DBH 0.9249
173 5RO 0.9248
174 GDE 0.9248
175 M1Q 0.9247
176 XAN 0.9246
177 FE DB1 0.9245
178 N2I 0.9245
179 DHK 0.9245
180 FP1 0.9243
181 E5X 0.9243
182 PRF 0.9241
183 9DG 0.9241
184 4HO 0.9240
185 MVN 0.9240
186 4ZA 0.9239
187 J9W 0.9238
188 3HA 0.9236
189 AX3 0.9236
190 MNM 0.9234
191 275 0.9231
192 2MP 0.9230
193 2D0 0.9230
194 4XS 0.9230
195 LXC 0.9230
196 BDP 0.9229
197 3F0 0.9228
198 3M0 0.9227
199 SOE 0.9226
200 4HC 0.9225
201 2BG 0.9224
202 TGX 0.9224
203 0HO 0.9222
204 8WT 0.9222
205 2AC 0.9220
206 34A 0.9220
207 MZG 0.9220
208 B57 0.9220
209 H8N 0.9220
210 LNR 0.9220
211 FOT 0.9220
212 4WL 0.9217
213 PH2 0.9216
214 3Z8 0.9216
215 261 0.9216
216 J6W 0.9216
217 SN4 0.9215
218 LCN 0.9215
219 BZ2 0.9212
220 2GS 0.9211
221 MWJ 0.9210
222 0TU 0.9210
223 IUR 0.9210
224 27Y 0.9210
225 X0V 0.9210
226 5QX 0.9210
227 6NT 0.9208
228 JTH 0.9207
229 H42 0.9204
230 ZZ3 0.9203
231 F31 0.9202
232 XBZ 0.9200
233 BR9 0.9200
234 2K4 0.9200
235 11S 0.9199
236 KJY 0.9198
237 149 0.9196
238 TYL 0.9195
239 3PF 0.9192
240 HHR 0.9191
241 ES0 0.9190
242 E7Z 0.9190
243 TLD 0.9187
244 4XV 0.9187
245 5QY 0.9186
246 8IG 0.9185
247 JND 0.9184
248 JAW 0.9183
249 GLA 0.9181
250