Receptor
PDB id Resolution Class Description Source Keywords
2YEB 2.4 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
2K4 A:1224;
Valid;
none;
submit data
134.135 C7 H6 N2 O c1cc2...
CL A:1225;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
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: 2K4; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2K4 1 1
2 6AI 0.487805 0.685714
Similar Ligands (3D)
Ligand no: 1; Ligand: 2K4; Similar ligands found: 1236
No: Ligand Similarity coefficient
1 14O 1.0000
2 5MI 1.0000
3 5H1 1.0000
4 5MB 1.0000
5 F60 1.0000
6 BZX 1.0000
7 ES9 0.9991
8 11S 0.9983
9 JAE 0.9946
10 H4N 0.9934
11 FK1 0.9925
12 COU 0.9863
13 8NY 0.9852
14 4FS 0.9851
15 NPO 0.9849
16 H42 0.9838
17 JB5 0.9832
18 03V 0.9832
19 2AQ 0.9812
20 ET2 0.9799
21 5OB 0.9788
22 ES5 0.9781
23 PHB 0.9766
24 0CT 0.9752
25 36R 0.9746
26 BZ3 0.9744
27 OCH 0.9740
28 ABV 0.9740
29 DEN 0.9730
30 BZI 0.9728
31 9DG 0.9726
32 CLW 0.9724
33 ES2 0.9724
34 5WV 0.9720
35 6M9 0.9717
36 AZA 0.9716
37 IND 0.9714
38 4JP 0.9714
39 OAA 0.9710
40 QUZ 0.9709
41 GUN 0.9709
42 1P8 0.9705
43 BZF 0.9702
44 RSF 0.9702
45 MR1 0.9699
46 PAB 0.9696
47 XQ0 0.9694
48 XAN 0.9694
49 ISN 0.9693
50 LZ1 0.9692
51 AX7 0.9692
52 VGD 0.9691
53 8GC 0.9688
54 0R1 0.9687
55 5XC 0.9685
56 RM1 0.9684
57 A2F 0.9683
58 1P7 0.9680
59 AZG 0.9680
60 67N 0.9680
61 NPY 0.9679
62 M1A 0.9677
63 DMD 0.9676
64 6GU 0.9675
65 9EW 0.9674
66 5VM 0.9673
67 6AP 0.9673
68 BEZ 0.9672
69 MPI 0.9671
70 6PC 0.9664
71 0RW 0.9663
72 7W4 0.9661
73 BAM 0.9660
74 TH7 0.9658
75 BEN 0.9657
76 3ID 0.9655
77 GVH 0.9653
78 DX4 0.9651
79 F05 0.9649
80 5B1 0.9648
81 NCA 0.9648
82 270 0.9645
83 141 0.9644
84 AHR 0.9644
85 IGA 0.9641
86 HBD 0.9640
87 HLR 0.9639
88 1Y6 0.9638
89 XYP 0.9638
90 1PT 0.9638
91 4CS 0.9633
92 KKN 0.9631
93 K2T 0.9629
94 1XM 0.9627
95 QWN 0.9626
96 F9Y 0.9625
97 FBB 0.9622
98 1DW 0.9620
99 IDM 0.9617
100 2MI 0.9613
101 SAL 0.9612
102 6M4 0.9612
103 HH5 0.9611
104 3HB 0.9610
105 NTN 0.9606
106 LXC 0.9605
107 YH7 0.9604
108 0CU 0.9604
109 HMH 0.9600
110 290 0.9599
111 FYU 0.9596
112 ES7 0.9594
113 I3A 0.9591
114 HBA 0.9587
115 CFP 0.9586
116 YCP 0.9585
117 MCT 0.9584
118 NBZ 0.9583
119 SVN 0.9581
120 NIO 0.9581
121 3AB 0.9577
122 3F0 0.9575
123 BOA 0.9574
124 XM0 0.9573
125 GLC 0.9571
126 4SV 0.9570
127 GAB 0.9569
128 7HQ 0.9567
129 AZ8 0.9567
130 5CU 0.9566
131 TH0 0.9564
132 ISZ 0.9556
133 BE2 0.9551
134 JZ9 0.9550
135 2CK 0.9550
136 4M0 0.9550
137 FA0 0.9548
138 QXW 0.9546
139 3NT 0.9546
140 5HN 0.9546
141 4HO 0.9544
142 MLT 0.9544
143 173 0.9543
144 NK 0.9542
145 2HQ 0.9542
146 5RG 0.9540
147 3HA 0.9535
148 PBZ 0.9534
149 3U4 0.9532
150 NOJ 0.9531
151 4JT 0.9530
152 PE0 0.9529
153 VGL 0.9528
154 URC 0.9528
155 J9W 0.9528
156 TDR 0.9527
157 5NU 0.9526
158 3M0 0.9525
159 Z82 0.9525
160 DBH 0.9524
161 717 0.9524
162 8H8 0.9523
163 PZA 0.9521
164 BCP 0.9520
165 DOB 0.9520
166 ES6 0.9519
167 MEW 0.9514
168 4MA 0.9514
169 1MC 0.9512
170 3PF 0.9512
171 5QY 0.9512
172 53C 0.9510
173 174 0.9509
174 BGC 0.9509
175 P92 0.9508
176 URF 0.9508
177 M6N 0.9503
178 5UC 0.9503
179 JBK 0.9501
180 KOJ 0.9500
181 5JQ 0.9498
182 NMJ 0.9498
183 EA1 0.9496
184 UNU 0.9496
185 WCE 0.9496
186 Q24 0.9495
187 WBU 0.9495
188 4JU 0.9494
189 LZM 0.9493
190 SYV 0.9488
191 HMU 0.9487
192 826 0.9486
193 4VP 0.9486
194 42A 0.9485
195 BHO 0.9482
196 G3E 0.9481
197 TTL 0.9481
198 14J 0.9479
199 OVV 0.9479
200 KJH 0.9479
201 4HC 0.9479
202 AC0 0.9476
203 Q88 0.9473
204 BHA 0.9473
205 4XR 0.9473
206 HPA 0.9472
207 P72 0.9472
208 2BG 0.9466
209 86J 0.9461
210 12Q 0.9461
211 PBC 0.9461
212 24B 0.9461
213 XBT 0.9461
214 BTY 0.9458
215 DHB 0.9458
216 1DU 0.9458
217 HQT 0.9457
218 XAZ 0.9456
219 1SQ 0.9454
220 SS1 0.9451
221 AJ2 0.9449
222 8ZE 0.9449
223 23A 0.9448
224 HQY 0.9447
225 ADE 0.9445
226 M5K 0.9445
227 CTL 0.9445
228 0R0 0.9444
229 3OC 0.9444
230 7WA 0.9442
231 4CL 0.9442
232 B55 0.9442
233 FE DB1 0.9441
234 MWM 0.9441
235 5JC 0.9440
236 KUF 0.9440
237 5Q0 0.9439
238 MZG 0.9439
239 HIS 0.9439
240 5SG 0.9438
241 5IQ 0.9438
242 5QX 0.9438
243 10L 0.9437
244 N5J 0.9437
245 FDB 0.9435
246 NSP 0.9433
247 D48 0.9433
248 E5X 0.9432
249 75K