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Receptor
PDB id Resolution Class Description Source Keywords
3OW6 1.8 Å EC: 3.6.4.10 CRYSTAL STRUCTURE OF HSP90 WITH N-ARYL-BENZIMIDAZOLONE I HOMO SAPIENS HSP90 CHAPERONE
Ref.: N-ARYL-BENZIMIDAZOLONES AS NOVEL SMALL MOLECULE HSP INHIBITORS. BIOORG.MED.CHEM.LETT. V. 20 7503 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MEX A:1;
Valid;
none;
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242.23 C13 H10 N2 O3 c1ccc...
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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 (205)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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 = 2.8 uM PY9 C18 H19 N O3 Cc1ccccc1[....
5 5J9X Kd = 0.00000145 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 = 0.133 uM 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 = 0.514 uM BAW C18 H17 F N2 O2 CCc1cc(c(c....
56 3HEK Ki = 3.5 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 5J8U Kd = 0.00000145 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
70 5J6N - 6FF C18 H19 F N4 O5 S CCCN(C)S(=....
71 5FNC Kd = 77 uM IEE C12 H13 Cl N4 Cc1ccc(cc1....
72 5J6M Kd = 0.00000145 M 6FJ C21 H17 F N4 O5 CN(Cc1ccco....
73 1UYG ic50 = 53.5 uM PU2 C14 H14 F N5 O2 COc1ccc(c(....
74 3D0B Kd = 0.29 uM SNX C22 H23 N3 O3 COCCNc1cc(....
75 2WI4 ic50 = 1.56 uM ZZ4 C16 H11 Cl2 N5 c1ccc(cc1)....
76 2YEJ - XQK C9 H9 N3 O3 Cc1c(c([nH....
77 4AWO ic50 = 24 nM 99B C29 H37 N5 O3 CC[C@@H](C....
78 1UYI ic50 = 4.1 uM PUZ C19 H20 F N5 O2 COc1ccc(c(....
79 1BYQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
80 1UY6 ic50 > 200 uM PU3 C19 H25 N5 O3 CCCCn1c(nc....
81 4CWF Ki = 32.4 uM H05 C12 H13 N5 CCCc1nc2cc....
82 4W7T ic50 = 0.9 uM 3JC C15 H15 N3 O Cc1c2c(nc(....
83 2XJX Kd = 0.71 nM XJX C24 H31 N3 O3 CC(C)c1cc(....
84 4AWP ic50 = 81 nM 99A C30 H33 N5 O3 Cc1cc(c(cc....
85 2XJG Kd = 0.015 uM XJG C19 H21 N O3 CC(C)c1cc(....
86 4CWT Ki = 0.179 uM IK9 C19 H17 F N6 O3 c1cc2c(cc1....
87 4O09 Ki = 0.02 uM 2R6 C24 H30 N2 O2 Cc1cn(c2c1....
88 2BT0 ic50 = 5.7 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
89 2QG0 Ki = 1.9 uM A94 C17 H19 N5 O4 S Cc1cc(nc(n....
90 2XK2 Kd = 10 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
91 3R91 ic50 = 0.092 uM 06H C25 H32 N4 O3 Cc1c2n(c3c....
92 2CCS ic50 = 2 uM 4BH C13 H15 Cl N4 O2 c1c(c(cc(c....
93 2YKJ - YKJ C25 H18 N6 O c1ccc2c(c1....
94 6GPY - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
95 5OCI Kd = 9 nM 9R8 C27 H28 N4 O3 Cc1cccc(c1....
96 4FCP - 42C C7 H9 N5 CN(C)c1c2c....
97 5J2X Kd = 0.00000145 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
98 3WHA Kd = 0.48 nM WHA C19 H18 Cl N5 O2 S c1cc2c3c(c....
99 6GR3 - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
100 6EY8 Kd = 1.55 uM C4T C23 H20 Cl N3 O2 CN(Cc1ccc(....
101 2YEA - 2A9 C8 H10 O3 COc1ccc(cc....
102 2YI7 Kd = 4.8 nM BZ8 C16 H13 Cl N2 O3 S CCOc1ccc(c....
103 2YE2 - XQI C9 H10 O4 COC(=O)Cc1....
104 6F1N Kd = 0.547 uM C8W C20 H19 N5 O5 S COc1ccc(cc....
105 4CWO Ki = 6.1 uM T62 C16 H13 N5 O2 c1ccc2c(c1....
106 5J8M Kd = 0.00000145 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
107 4U93 ic50 = 0.013 uM 990 C20 H18 F N5 O2 Cc1c2c(nc(....
108 4CWS Ki = 0.012 uM G3R C19 H18 N6 O3 c1cc2c(cc1....
109 2BYH ic50 = 0.258 uM 2D7 C18 H14 Cl N3 O4 CC(=O)c1cc....
110 4EGI ic50 = 150 uM B2J C6 H10 N4 S CCSc1nc(nc....
111 1OSF - KOS C32 H48 N4 O8 C[C@H]1C[C....
112 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1[....
113 2YED - ADE C5 H5 N5 c1[nH]c2c(....
114 6CEO - D57 C22 H22 N2 O6 COC(=O)c1c....
115 2YKC - YKC C25 H17 N5 O c1ccc2c(c1....
116 6GPT - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
117 5VYY Kd = 0.62 uM 9QY C20 H19 Cl N2 O4 COC(=O)c1c....
118 2WI2 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
119 6GPF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
120 2YE7 - 2GA C8 H10 N4 S3 Cc1c(c(n[n....
121 1UYF ic50 = 30 uM PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
122 3VHC Kd = 1.3 nM VHC C22 H22 N4 O2 S Cc1cc(c2cc....
123 2YK2 - YJX C18 H14 N4 O c1ccc2c(c1....
124 5J64 Kd = 0.00000145 M 6G7 C14 H10 F N3 O3 c1ccc(c(c1....
125 2XHR Kd = 0.0048 uM C0P C16 H17 Cl3 N4 O2 c1c(c(cc(c....
126 3R92 ic50 = 0.883 uM 06J C26 H34 N4 O2 Cc1c2n(c3c....
127 2CCT ic50 = 6.3 uM 2E1 C16 H20 Cl N5 O3 CCNC(=O)c1....
128 4XIR Ki = 115 nM 40X C23 H27 Cl N2 O3 CCC[C@H]1C....
129 4CWN Ki = 2.6 uM 6LV C18 H17 N5 O2 COc1cc(cc(....
130 1YET - GDM C29 H40 N2 O9 C[C@H]1C[C....
131 3QDD ic50 = 5.1 nM 94M C14 H15 Cl N6 O Cc1cnc(c(c....
132 6GPO - CMP C10 H12 N5 O6 P c1nc(c2c(n....
133 2H55 - DZ8 C19 H22 F I N6 O2 CC(C)NCCCn....
134 1UYK ic50 = 17.1 uM PUX C17 H18 F N5 O2 CCCCn1c(nc....
135 2XDS - MT0 C9 H7 Cl N2 Cc1c2ccccc....
136 2WI1 ic50 > 4000 uM ZZ2 C8 H13 N3 O2 Cc1cc(nc(n....
137 4FCR Kd = 0.4 nM 0TM C19 H18 Cl N5 O3 S CN(C)C(=O)....
138 5FNF Kd = 700 uM TQL C12 H10 N2 O3 c1cc(cnc1)....
139 5J27 Kd = 0.00000145 M 6FF C18 H19 F N4 O5 S CCCN(C)S(=....
140 2YEC - XQ0 C8 H8 N2 O Cc1c2ccc(c....
141 4CWQ Ki = 0.088 uM W2D C17 H14 N6 O4 S c1cc2c(cc1....
142 2YE4 - 2FY C9 H10 O3 CCC(=O)c1c....
143 2BSM ic50 = 1.5 uM BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
144 2YKI Kd = 0.35 nM YKI C27 H18 N6 O c1ccc2c(c1....
145 3RLQ Ki = 0.04 uM 3RQ C15 H10 Cl2 N4 O Cc1nc(c2c(....
146 3MNR - SD1 C27 H31 N3 O5 Cc1cc2c(n1....
147 3K99 Ki = 60 nM PFT C15 H13 N O3 c1ccc2c(c1....
148 5LNZ - 70Z C25 H31 N5 O4 CCCCN(C)C(....
149 5J20 Kd = 0.00000145 M 6FJ C21 H17 F N4 O5 CN(Cc1ccco....
150 6GQR - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
151 2YEF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
152 3B28 Kd = 0.0034 uM B2X C16 H13 Cl N4 O S CSc1nc(nc(....
153 3R4P Ki = 0.011 uM FU7 C21 H21 Cl2 F2 N7 O2 CC(CNC(=O)....
154 4NH8 Ki = 3 nM 2LC C22 H26 F N3 O3 Cc1cn(c2c1....
155 6ELN Kd = 0.9 uM P4A C17 H16 N2 O3 Cc1c(c(n[n....
156 2XDK Kd = 250 uM XDK C9 H8 N4 c1cc(cnc1)....
157 2VCI ic50 = 0.021 uM 2GJ C26 H31 N3 O5 CCNC(=O)c1....
158 5M4E - 7F9 C18 H20 N2 O5 CCNC(=O)CN....
159 3QTF ic50 = 0.11 uM 05S C24 H32 N4 O2 Cc1c2n(c3c....
160 6EYB Kd = 4.22 uM C3Z C23 H18 N4 O c1ccc(cc1)....
161 2WI5 ic50 = 0.9 uM ZZ5 C17 H15 N5 O2 S CCOc1ccc(c....
162 2XAB Kd = 0.54 nM VHD C18 H19 N O3 CC(C)c1cc(....
163 2UWD Kd = 4.5 nM 2GG C19 H17 Cl N2 O5 CCNC(=O)c1....
164 1UYH ic50 = 14.3 uM PU0 C18 H22 F N5 O2 CCCCn1c(nc....
165 6GP8 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
166 2XDL Kd = 790 uM 2DL C12 H17 N O3 CCN(CC)C(=....
167 5J82 Kd = 0.00000145 M 6GV C18 H19 F N4 O5 S CC(C)N(C)S....
168 4L91 - X29 C12 H7 Br Cl N3 O2 c1cc2nnc(n....
169 6GR1 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
170 6GQ6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
171 3RKZ ic50 = 0.083 uM 06T C28 H39 N5 O3 Cc1c2n(c3c....
172 5LO0 - 70N C28 H26 F2 N6 O3 S CN1CCN(CC1....
173 4EEH ic50 = 45 uM HH6 C13 H10 N2 O2 c1cc(ccc1c....
174 2YE8 - 2D3 C9 H9 N3 O3 Cc1c(c(n[n....
175 2YI6 - 6QM C18 H18 N2 O3 S CCc1cc(c(c....
176 2YJX - YJX C18 H14 N4 O c1ccc2c(c1....
177 4CWP Ki = 0.17 uM TV2 C17 H13 N5 O2 c1ccc2c(c1....
178 4NH7 Ki = 4 nM HIE C23 H27 F3 N4 O3 CC1(Cc2c(c....
179 6EY9 Kd = 1.24 uM C4N C24 H22 Cl N3 O2 Cc1cccc(c1....
180 4EFU ic50 = 0.25 uM EFU C24 H23 N3 O2 Cc1cccc(c1....
181 5NYH Kd = 18.7 nM 9EK C24 H27 N5 O4 CN(c1ccc(c....
182 2YJW - YJW C16 H13 N O3 Cc1c(c(no1....
183 4O05 Ki = 0.037 uM 2Q9 C26 H34 N4 O2 CC(C)Nc1cc....
184 3B25 Kd = 0.86 uM B2K C12 H13 N3 O2 S Cc1ccc(cc1....
185 3OW6 - MEX C13 H10 N2 O3 c1ccc2c(c1....
186 3FT8 ic50 = 0.03 uM MOJ C20 H18 F N5 O Cc1c2c(nc(....
187 4EGH ic50 = 550 uM 0OY C11 H13 N O3 c1cc(ccc1C....
188 5ZR3 ic50 = 98 nM 9J0 C24 H24 N8 O Cc1cc(ccc1....
189 3INW ic50 = 0.039 uM JZB C24 H29 Cl N2 O6 c1c(c2c(c(....
190 3HHU ic50 = 41 nM 819 C21 H24 N4 O4 S CCOC(=O)NC....
191 6GPR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
192 4BQJ - XKL C18 H15 N3 O7 CCNC(=O)c1....
193 4O0B Ki = 0.005 uM 2QA C25 H30 N2 O2 Cc1cn(c2c1....
194 4JQL ic50 = 1 uM VJ6 C28 H41 N3 O9 C[C@H]1/C=....
195 1UYC ic50 = 41 uM PU7 C18 H23 N5 O2 CCCCn1c(nc....
196 2YE9 - 2D4 C20 H15 N O4 S2 c1ccc2c(c1....
197 2FWY ic50 = 200 nM H64 C18 H21 Br N6 O2 S CC(C)NCCCn....
198 3R4M Ki = 1.2 uM WOE C11 H10 Cl N3 O COc1ccccc1....
199 6ELP Kd = 0.236 uM BA8 C22 H18 Cl N3 O2 c1ccc(c(c1....
200 5J86 Kd = 0.00000145 M 6GW C22 H20 N4 O4 S Cc1ccccc1N....
201 4EGK ic50 = 40 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
202 5FND Kd = 320 uM IQ5 C10 H11 N3 O S Cc1cc2c(cc....
203 3BM9 ic50 = 0.19 uM BXZ C13 H8 Br N O4 c1cc2c(cc1....
204 4FCQ Kd = 0.156 uM 2N6 C16 H14 N4 S Cc1ccc(c(c....
205 5GGZ ic50 = 0.056 uM 6TN C19 H23 N3 O4 CCOc1ncc2c....
70% Homology Family (252)
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 = 2.8 uM PY9 C18 H19 N O3 Cc1ccccc1[....
5 5J9X Kd = 0.00000145 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 = 0.133 uM 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 = 0.514 uM BAW C18 H17 F N2 O2 CCc1cc(c(c....
56 3HEK Ki = 3.5 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 5J8U Kd = 0.00000145 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
70 5J6N - 6FF C18 H19 F N4 O5 S CCCN(C)S(=....
71 5FNC Kd = 77 uM IEE C12 H13 Cl N4 Cc1ccc(cc1....
72 5J6M Kd = 0.00000145 M 6FJ C21 H17 F N4 O5 CN(Cc1ccco....
73 1UYG ic50 = 53.5 uM PU2 C14 H14 F N5 O2 COc1ccc(c(....
74 3D0B Kd = 0.29 uM SNX C22 H23 N3 O3 COCCNc1cc(....
75 2WI4 ic50 = 1.56 uM ZZ4 C16 H11 Cl2 N5 c1ccc(cc1)....
76 2YEJ - XQK C9 H9 N3 O3 Cc1c(c([nH....
77 4AWO ic50 = 24 nM 99B C29 H37 N5 O3 CC[C@@H](C....
78 1UYI ic50 = 4.1 uM PUZ C19 H20 F N5 O2 COc1ccc(c(....
79 1BYQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
80 1UY6 ic50 > 200 uM PU3 C19 H25 N5 O3 CCCCn1c(nc....
81 4CWF Ki = 32.4 uM H05 C12 H13 N5 CCCc1nc2cc....
82 4W7T ic50 = 0.9 uM 3JC C15 H15 N3 O Cc1c2c(nc(....
83 2XJX Kd = 0.71 nM XJX C24 H31 N3 O3 CC(C)c1cc(....
84 4AWP ic50 = 81 nM 99A C30 H33 N5 O3 Cc1cc(c(cc....
85 2XJG Kd = 0.015 uM XJG C19 H21 N O3 CC(C)c1cc(....
86 4CWT Ki = 0.179 uM IK9 C19 H17 F N6 O3 c1cc2c(cc1....
87 4O09 Ki = 0.02 uM 2R6 C24 H30 N2 O2 Cc1cn(c2c1....
88 2BT0 ic50 = 5.7 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
89 2QG0 Ki = 1.9 uM A94 C17 H19 N5 O4 S Cc1cc(nc(n....
90 2XK2 Kd = 10 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
91 3R91 ic50 = 0.092 uM 06H C25 H32 N4 O3 Cc1c2n(c3c....
92 2CCS ic50 = 2 uM 4BH C13 H15 Cl N4 O2 c1c(c(cc(c....
93 2YKJ - YKJ C25 H18 N6 O c1ccc2c(c1....
94 6GPY - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
95 5OCI Kd = 9 nM 9R8 C27 H28 N4 O3 Cc1cccc(c1....
96 4FCP - 42C C7 H9 N5 CN(C)c1c2c....
97 5J2X Kd = 0.00000145 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
98 3WHA Kd = 0.48 nM WHA C19 H18 Cl N5 O2 S c1cc2c3c(c....
99 6GR3 - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
100 6EY8 Kd = 1.55 uM C4T C23 H20 Cl N3 O2 CN(Cc1ccc(....
101 2YEA - 2A9 C8 H10 O3 COc1ccc(cc....
102 2YI7 Kd = 4.8 nM BZ8 C16 H13 Cl N2 O3 S CCOc1ccc(c....
103 2YE2 - XQI C9 H10 O4 COC(=O)Cc1....
104 6F1N Kd = 0.547 uM C8W C20 H19 N5 O5 S COc1ccc(cc....
105 4CWO Ki = 6.1 uM T62 C16 H13 N5 O2 c1ccc2c(c1....
106 5J8M Kd = 0.00000145 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
107 4U93 ic50 = 0.013 uM 990 C20 H18 F N5 O2 Cc1c2c(nc(....
108 4CWS Ki = 0.012 uM G3R C19 H18 N6 O3 c1cc2c(cc1....
109 2BYH ic50 = 0.258 uM 2D7 C18 H14 Cl N3 O4 CC(=O)c1cc....
110 4EGI ic50 = 150 uM B2J C6 H10 N4 S CCSc1nc(nc....
111 1OSF - KOS C32 H48 N4 O8 C[C@H]1C[C....
112 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1[....
113 2YED - ADE C5 H5 N5 c1[nH]c2c(....
114 6CEO - D57 C22 H22 N2 O6 COC(=O)c1c....
115 2YKC - YKC C25 H17 N5 O c1ccc2c(c1....
116 6GPT - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
117 5VYY Kd = 0.62 uM 9QY C20 H19 Cl N2 O4 COC(=O)c1c....
118 2WI2 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
119 6GPF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
120 2YE7 - 2GA C8 H10 N4 S3 Cc1c(c(n[n....
121 1UYF ic50 = 30 uM PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
122 3VHC Kd = 1.3 nM VHC C22 H22 N4 O2 S Cc1cc(c2cc....
123 2YK2 - YJX C18 H14 N4 O c1ccc2c(c1....
124 5J64 Kd = 0.00000145 M 6G7 C14 H10 F N3 O3 c1ccc(c(c1....
125 2XHR Kd = 0.0048 uM C0P C16 H17 Cl3 N4 O2 c1c(c(cc(c....
126 3R92 ic50 = 0.883 uM 06J C26 H34 N4 O2 Cc1c2n(c3c....
127 2CCT ic50 = 6.3 uM 2E1 C16 H20 Cl N5 O3 CCNC(=O)c1....
128 4XIR Ki = 115 nM 40X C23 H27 Cl N2 O3 CCC[C@H]1C....
129 4CWN Ki = 2.6 uM 6LV C18 H17 N5 O2 COc1cc(cc(....
130 1YET - GDM C29 H40 N2 O9 C[C@H]1C[C....
131 3QDD ic50 = 5.1 nM 94M C14 H15 Cl N6 O Cc1cnc(c(c....
132 6GPO - CMP C10 H12 N5 O6 P c1nc(c2c(n....
133 2H55 - DZ8 C19 H22 F I N6 O2 CC(C)NCCCn....
134 1UYK ic50 = 17.1 uM PUX C17 H18 F N5 O2 CCCCn1c(nc....
135 2XDS - MT0 C9 H7 Cl N2 Cc1c2ccccc....
136 2WI1 ic50 > 4000 uM ZZ2 C8 H13 N3 O2 Cc1cc(nc(n....
137 4FCR Kd = 0.4 nM 0TM C19 H18 Cl N5 O3 S CN(C)C(=O)....
138 5FNF Kd = 700 uM TQL C12 H10 N2 O3 c1cc(cnc1)....
139 5J27 Kd = 0.00000145 M 6FF C18 H19 F N4 O5 S CCCN(C)S(=....
140 2YEC - XQ0 C8 H8 N2 O Cc1c2ccc(c....
141 4CWQ Ki = 0.088 uM W2D C17 H14 N6 O4 S c1cc2c(cc1....
142 2YE4 - 2FY C9 H10 O3 CCC(=O)c1c....
143 2BSM ic50 = 1.5 uM BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
144 2YKI Kd = 0.35 nM YKI C27 H18 N6 O c1ccc2c(c1....
145 3RLQ Ki = 0.04 uM 3RQ C15 H10 Cl2 N4 O Cc1nc(c2c(....
146 3MNR - SD1 C27 H31 N3 O5 Cc1cc2c(n1....
147 3K99 Ki = 60 nM PFT C15 H13 N O3 c1ccc2c(c1....
148 5LNZ - 70Z C25 H31 N5 O4 CCCCN(C)C(....
149 5J20 Kd = 0.00000145 M 6FJ C21 H17 F N4 O5 CN(Cc1ccco....
150 6GQR - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
151 2YEF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
152 3B28 Kd = 0.0034 uM B2X C16 H13 Cl N4 O S CSc1nc(nc(....
153 3R4P Ki = 0.011 uM FU7 C21 H21 Cl2 F2 N7 O2 CC(CNC(=O)....
154 4NH8 Ki = 3 nM 2LC C22 H26 F N3 O3 Cc1cn(c2c1....
155 6ELN Kd = 0.9 uM P4A C17 H16 N2 O3 Cc1c(c(n[n....
156 2XDK Kd = 250 uM XDK C9 H8 N4 c1cc(cnc1)....
157 2VCI ic50 = 0.021 uM 2GJ C26 H31 N3 O5 CCNC(=O)c1....
158 5M4E - 7F9 C18 H20 N2 O5 CCNC(=O)CN....
159 3QTF ic50 = 0.11 uM 05S C24 H32 N4 O2 Cc1c2n(c3c....
160 6EYB Kd = 4.22 uM C3Z C23 H18 N4 O c1ccc(cc1)....
161 2WI5 ic50 = 0.9 uM ZZ5 C17 H15 N5 O2 S CCOc1ccc(c....
162 2XAB Kd = 0.54 nM VHD C18 H19 N O3 CC(C)c1cc(....
163 2UWD Kd = 4.5 nM 2GG C19 H17 Cl N2 O5 CCNC(=O)c1....
164 1UYH ic50 = 14.3 uM PU0 C18 H22 F N5 O2 CCCCn1c(nc....
165 6GP8 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
166 2XDL Kd = 790 uM 2DL C12 H17 N O3 CCN(CC)C(=....
167 5J82 Kd = 0.00000145 M 6GV C18 H19 F N4 O5 S CC(C)N(C)S....
168 4L91 - X29 C12 H7 Br Cl N3 O2 c1cc2nnc(n....
169 6GR1 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
170 6GQ6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
171 3RKZ ic50 = 0.083 uM 06T C28 H39 N5 O3 Cc1c2n(c3c....
172 5LO0 - 70N C28 H26 F2 N6 O3 S CN1CCN(CC1....
173 4EEH ic50 = 45 uM HH6 C13 H10 N2 O2 c1cc(ccc1c....
174 2YE8 - 2D3 C9 H9 N3 O3 Cc1c(c(n[n....
175 2YI6 - 6QM C18 H18 N2 O3 S CCc1cc(c(c....
176 2YJX - YJX C18 H14 N4 O c1ccc2c(c1....
177 4CWP Ki = 0.17 uM TV2 C17 H13 N5 O2 c1ccc2c(c1....
178 4NH7 Ki = 4 nM HIE C23 H27 F3 N4 O3 CC1(Cc2c(c....
179 6EY9 Kd = 1.24 uM C4N C24 H22 Cl N3 O2 Cc1cccc(c1....
180 4EFU ic50 = 0.25 uM EFU C24 H23 N3 O2 Cc1cccc(c1....
181 5NYH Kd = 18.7 nM 9EK C24 H27 N5 O4 CN(c1ccc(c....
182 2YJW - YJW C16 H13 N O3 Cc1c(c(no1....
183 4O05 Ki = 0.037 uM 2Q9 C26 H34 N4 O2 CC(C)Nc1cc....
184 3B25 Kd = 0.86 uM B2K C12 H13 N3 O2 S Cc1ccc(cc1....
185 3OW6 - MEX C13 H10 N2 O3 c1ccc2c(c1....
186 3FT8 ic50 = 0.03 uM MOJ C20 H18 F N5 O Cc1c2c(nc(....
187 4EGH ic50 = 550 uM 0OY C11 H13 N O3 c1cc(ccc1C....
188 5ZR3 ic50 = 98 nM 9J0 C24 H24 N8 O Cc1cc(ccc1....
189 3INW ic50 = 0.039 uM JZB C24 H29 Cl N2 O6 c1c(c2c(c(....
190 3HHU ic50 = 41 nM 819 C21 H24 N4 O4 S CCOC(=O)NC....
191 6GPR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
192 4BQJ - XKL C18 H15 N3 O7 CCNC(=O)c1....
193 4O0B Ki = 0.005 uM 2QA C25 H30 N2 O2 Cc1cn(c2c1....
194 4JQL ic50 = 1 uM VJ6 C28 H41 N3 O9 C[C@H]1/C=....
195 1UYC ic50 = 41 uM PU7 C18 H23 N5 O2 CCCCn1c(nc....
196 2YE9 - 2D4 C20 H15 N O4 S2 c1ccc2c(c1....
197 2FWY ic50 = 200 nM H64 C18 H21 Br N6 O2 S CC(C)NCCCn....
198 3R4M Ki = 1.2 uM WOE C11 H10 Cl N3 O COc1ccccc1....
199 6ELP Kd = 0.236 uM BA8 C22 H18 Cl N3 O2 c1ccc(c(c1....
200 5J86 Kd = 0.00000145 M 6GW C22 H20 N4 O4 S Cc1ccccc1N....
201 4EGK ic50 = 40 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
202 5FND Kd = 320 uM IQ5 C10 H11 N3 O S Cc1cc2c(cc....
203 3BM9 ic50 = 0.19 uM BXZ C13 H8 Br N O4 c1cc2c(cc1....
204 4FCQ Kd = 0.156 uM 2N6 C16 H14 N4 S Cc1ccc(c(c....
205 5GGZ ic50 = 0.056 uM 6TN C19 H23 N3 O4 CCOc1ncc2c....
206 2YI0 Kd = 7.5 nM YI0 C15 H11 Cl N2 O3 S COc1ccc(cc....
207 2QFO Ki = 18 uM A13 C6 H6 F3 N3 Cc1cc(nc(n....
208 2WI7 ic50 = 0.058 uM 2KL C21 H23 Cl2 N5 O2 S CCNC(=O)c1....
209 2YEI - XQK C9 H9 N3 O3 Cc1c(c([nH....
210 5J6L Kd = 0.00000145 M 6GC C20 H21 F N4 O4 CCCCN(C)C(....
211 5ODX Kd = 195 nM 9RZ C26 H31 N5 O5 CN(c1ccc(c....
212 3RLP Kd = 0.084 uM 3RP C12 H11 Cl2 N3 O Cc1cc(nc(n....
213 2IOR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
214 4XDM - GDM C29 H40 N2 O9 C[C@H]1C[C....
215 4XC0 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
216 4XCJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
217 4XCL - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
218 4XD8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
219 2BRC ic50 = 7.1 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
220 4CE3 - L4V C18 H22 Cl N O4 CN1CCC/C=C....
221 2VW5 Ki = 3 nM BC6 C28 H42 N2 O6 C[C@H]1CCC....
222 4ASA - 59C C32 H45 N3 O8 C[C@H]1C[C....
223 1BGQ Kd = 2.7 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
224 2XX2 - 13C C17 H20 Cl N O4 c1c(c2c(c(....
225 2WEP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
226 2WER Kd = 90 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
227 2YGA Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
228 2FXS Kd = 0.52 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
229 2XX4 - 13I C20 H26 Cl N O6 CCO[C@H]([....
230 1AM1 Kd = 132 mM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
231 2XD6 ic50 = 0.011 uM XD6 C18 H19 Cl O6 c1c(c2c(c(....
232 2CGF Kd = 0.39 uM P2N C17 H19 Cl O5 c1c(c2c(c(....
233 1AMW Kd = 29 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
234 4ASG - 814 C35 H44 N2 O9 C[C@H]1C[C....
235 1A4H - GDM C29 H40 N2 O9 C[C@H]1C[C....
236 4CE2 - BO5 C19 H24 Cl N O4 CN1CC/C=C/....
237 2BRE ic50 < 1 uM KJ2 C18 H18 Cl N3 O3 c1cc(ccc1c....
238 2IWX Kd = 0.21 uM M1S C18 H21 Cl O5 c1c(c2c(c(....
239 2XX5 - 13N C25 H27 Cl N2 O5 c1ccc(cc1)....
240 2YGF Kd = 12 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
241 2VWC Ki = 0.24 uM BC2 C30 H42 N2 O8 C[C@H]1C[C....
242 4CE1 - 7FK C20 H26 Cl N O4 CN1CC/C=C/....
243 2WEQ Kd = 1.27 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
244 2YGE Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
245 3NMQ - 7PP C21 H24 Cl N5 O2 Cc1cnc(c(c....
246 5UCJ Kd = 0.44 uM KU3 C19 H17 F N2 O3 CC(C)c1cc(....
247 1UYM - PU3 C19 H25 N5 O3 CCCCn1c(nc....
248 5UC4 Kd = 0.35 uM 83S C19 H19 N O3 CC(C)c1cc(....
249 3K60 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
250 1YC3 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
251 1YC4 Kd = 0.28 uM 43P C14 H14 N4 O2 CCc1cc(c(c....
252 1YC1 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
50% Homology Family (265)
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 = 2.8 uM PY9 C18 H19 N O3 Cc1ccccc1[....
5 5J9X Kd = 0.00000145 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 = 0.133 uM 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 = 0.514 uM BAW C18 H17 F N2 O2 CCc1cc(c(c....
56 3HEK Ki = 3.5 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 5J8U Kd = 0.00000145 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
70 5J6N - 6FF C18 H19 F N4 O5 S CCCN(C)S(=....
71 5FNC Kd = 77 uM IEE C12 H13 Cl N4 Cc1ccc(cc1....
72 5J6M Kd = 0.00000145 M 6FJ C21 H17 F N4 O5 CN(Cc1ccco....
73 1UYG ic50 = 53.5 uM PU2 C14 H14 F N5 O2 COc1ccc(c(....
74 3D0B Kd = 0.29 uM SNX C22 H23 N3 O3 COCCNc1cc(....
75 2WI4 ic50 = 1.56 uM ZZ4 C16 H11 Cl2 N5 c1ccc(cc1)....
76 2YEJ - XQK C9 H9 N3 O3 Cc1c(c([nH....
77 4AWO ic50 = 24 nM 99B C29 H37 N5 O3 CC[C@@H](C....
78 1UYI ic50 = 4.1 uM PUZ C19 H20 F N5 O2 COc1ccc(c(....
79 1BYQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
80 1UY6 ic50 > 200 uM PU3 C19 H25 N5 O3 CCCCn1c(nc....
81 4CWF Ki = 32.4 uM H05 C12 H13 N5 CCCc1nc2cc....
82 4W7T ic50 = 0.9 uM 3JC C15 H15 N3 O Cc1c2c(nc(....
83 2XJX Kd = 0.71 nM XJX C24 H31 N3 O3 CC(C)c1cc(....
84 4AWP ic50 = 81 nM 99A C30 H33 N5 O3 Cc1cc(c(cc....
85 2XJG Kd = 0.015 uM XJG C19 H21 N O3 CC(C)c1cc(....
86 4CWT Ki = 0.179 uM IK9 C19 H17 F N6 O3 c1cc2c(cc1....
87 4O09 Ki = 0.02 uM 2R6 C24 H30 N2 O2 Cc1cn(c2c1....
88 2BT0 ic50 = 5.7 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
89 2QG0 Ki = 1.9 uM A94 C17 H19 N5 O4 S Cc1cc(nc(n....
90 2XK2 Kd = 10 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
91 3R91 ic50 = 0.092 uM 06H C25 H32 N4 O3 Cc1c2n(c3c....
92 2CCS ic50 = 2 uM 4BH C13 H15 Cl N4 O2 c1c(c(cc(c....
93 2YKJ - YKJ C25 H18 N6 O c1ccc2c(c1....
94 6GPY - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
95 5OCI Kd = 9 nM 9R8 C27 H28 N4 O3 Cc1cccc(c1....
96 4FCP - 42C C7 H9 N5 CN(C)c1c2c....
97 5J2X Kd = 0.00000145 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
98 3WHA Kd = 0.48 nM WHA C19 H18 Cl N5 O2 S c1cc2c3c(c....
99 6GR3 - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
100 6EY8 Kd = 1.55 uM C4T C23 H20 Cl N3 O2 CN(Cc1ccc(....
101 2YEA - 2A9 C8 H10 O3 COc1ccc(cc....
102 2YI7 Kd = 4.8 nM BZ8 C16 H13 Cl N2 O3 S CCOc1ccc(c....
103 2YE2 - XQI C9 H10 O4 COC(=O)Cc1....
104 6F1N Kd = 0.547 uM C8W C20 H19 N5 O5 S COc1ccc(cc....
105 4CWO Ki = 6.1 uM T62 C16 H13 N5 O2 c1ccc2c(c1....
106 5J8M Kd = 0.00000145 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
107 4U93 ic50 = 0.013 uM 990 C20 H18 F N5 O2 Cc1c2c(nc(....
108 4CWS Ki = 0.012 uM G3R C19 H18 N6 O3 c1cc2c(cc1....
109 2BYH ic50 = 0.258 uM 2D7 C18 H14 Cl N3 O4 CC(=O)c1cc....
110 4EGI ic50 = 150 uM B2J C6 H10 N4 S CCSc1nc(nc....
111 1OSF - KOS C32 H48 N4 O8 C[C@H]1C[C....
112 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1[....
113 2YED - ADE C5 H5 N5 c1[nH]c2c(....
114 6CEO - D57 C22 H22 N2 O6 COC(=O)c1c....
115 2YKC - YKC C25 H17 N5 O c1ccc2c(c1....
116 6GPT - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
117 5VYY Kd = 0.62 uM 9QY C20 H19 Cl N2 O4 COC(=O)c1c....
118 2WI2 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
119 6GPF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
120 2YE7 - 2GA C8 H10 N4 S3 Cc1c(c(n[n....
121 1UYF ic50 = 30 uM PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
122 3VHC Kd = 1.3 nM VHC C22 H22 N4 O2 S Cc1cc(c2cc....
123 2YK2 - YJX C18 H14 N4 O c1ccc2c(c1....
124 5J64 Kd = 0.00000145 M 6G7 C14 H10 F N3 O3 c1ccc(c(c1....
125 2XHR Kd = 0.0048 uM C0P C16 H17 Cl3 N4 O2 c1c(c(cc(c....
126 3R92 ic50 = 0.883 uM 06J C26 H34 N4 O2 Cc1c2n(c3c....
127 2CCT ic50 = 6.3 uM 2E1 C16 H20 Cl N5 O3 CCNC(=O)c1....
128 4XIR Ki = 115 nM 40X C23 H27 Cl N2 O3 CCC[C@H]1C....
129 4CWN Ki = 2.6 uM 6LV C18 H17 N5 O2 COc1cc(cc(....
130 1YET - GDM C29 H40 N2 O9 C[C@H]1C[C....
131 3QDD ic50 = 5.1 nM 94M C14 H15 Cl N6 O Cc1cnc(c(c....
132 6GPO - CMP C10 H12 N5 O6 P c1nc(c2c(n....
133 2H55 - DZ8 C19 H22 F I N6 O2 CC(C)NCCCn....
134 1UYK ic50 = 17.1 uM PUX C17 H18 F N5 O2 CCCCn1c(nc....
135 2XDS - MT0 C9 H7 Cl N2 Cc1c2ccccc....
136 2WI1 ic50 > 4000 uM ZZ2 C8 H13 N3 O2 Cc1cc(nc(n....
137 4FCR Kd = 0.4 nM 0TM C19 H18 Cl N5 O3 S CN(C)C(=O)....
138 5FNF Kd = 700 uM TQL C12 H10 N2 O3 c1cc(cnc1)....
139 5J27 Kd = 0.00000145 M 6FF C18 H19 F N4 O5 S CCCN(C)S(=....
140 2YEC - XQ0 C8 H8 N2 O Cc1c2ccc(c....
141 4CWQ Ki = 0.088 uM W2D C17 H14 N6 O4 S c1cc2c(cc1....
142 2YE4 - 2FY C9 H10 O3 CCC(=O)c1c....
143 2BSM ic50 = 1.5 uM BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
144 2YKI Kd = 0.35 nM YKI C27 H18 N6 O c1ccc2c(c1....
145 3RLQ Ki = 0.04 uM 3RQ C15 H10 Cl2 N4 O Cc1nc(c2c(....
146 3MNR - SD1 C27 H31 N3 O5 Cc1cc2c(n1....
147 3K99 Ki = 60 nM PFT C15 H13 N O3 c1ccc2c(c1....
148 5LNZ - 70Z C25 H31 N5 O4 CCCCN(C)C(....
149 5J20 Kd = 0.00000145 M 6FJ C21 H17 F N4 O5 CN(Cc1ccco....
150 6GQR - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
151 2YEF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
152 3B28 Kd = 0.0034 uM B2X C16 H13 Cl N4 O S CSc1nc(nc(....
153 3R4P Ki = 0.011 uM FU7 C21 H21 Cl2 F2 N7 O2 CC(CNC(=O)....
154 4NH8 Ki = 3 nM 2LC C22 H26 F N3 O3 Cc1cn(c2c1....
155 6ELN Kd = 0.9 uM P4A C17 H16 N2 O3 Cc1c(c(n[n....
156 2XDK Kd = 250 uM XDK C9 H8 N4 c1cc(cnc1)....
157 2VCI ic50 = 0.021 uM 2GJ C26 H31 N3 O5 CCNC(=O)c1....
158 5M4E - 7F9 C18 H20 N2 O5 CCNC(=O)CN....
159 3QTF ic50 = 0.11 uM 05S C24 H32 N4 O2 Cc1c2n(c3c....
160 6EYB Kd = 4.22 uM C3Z C23 H18 N4 O c1ccc(cc1)....
161 2WI5 ic50 = 0.9 uM ZZ5 C17 H15 N5 O2 S CCOc1ccc(c....
162 2XAB Kd = 0.54 nM VHD C18 H19 N O3 CC(C)c1cc(....
163 2UWD Kd = 4.5 nM 2GG C19 H17 Cl N2 O5 CCNC(=O)c1....
164 1UYH ic50 = 14.3 uM PU0 C18 H22 F N5 O2 CCCCn1c(nc....
165 6GP8 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
166 2XDL Kd = 790 uM 2DL C12 H17 N O3 CCN(CC)C(=....
167 5J82 Kd = 0.00000145 M 6GV C18 H19 F N4 O5 S CC(C)N(C)S....
168 4L91 - X29 C12 H7 Br Cl N3 O2 c1cc2nnc(n....
169 6GR1 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
170 6GQ6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
171 3RKZ ic50 = 0.083 uM 06T C28 H39 N5 O3 Cc1c2n(c3c....
172 5LO0 - 70N C28 H26 F2 N6 O3 S CN1CCN(CC1....
173 4EEH ic50 = 45 uM HH6 C13 H10 N2 O2 c1cc(ccc1c....
174 2YE8 - 2D3 C9 H9 N3 O3 Cc1c(c(n[n....
175 2YI6 - 6QM C18 H18 N2 O3 S CCc1cc(c(c....
176 2YJX - YJX C18 H14 N4 O c1ccc2c(c1....
177 4CWP Ki = 0.17 uM TV2 C17 H13 N5 O2 c1ccc2c(c1....
178 4NH7 Ki = 4 nM HIE C23 H27 F3 N4 O3 CC1(Cc2c(c....
179 6EY9 Kd = 1.24 uM C4N C24 H22 Cl N3 O2 Cc1cccc(c1....
180 4EFU ic50 = 0.25 uM EFU C24 H23 N3 O2 Cc1cccc(c1....
181 5NYH Kd = 18.7 nM 9EK C24 H27 N5 O4 CN(c1ccc(c....
182 2YJW - YJW C16 H13 N O3 Cc1c(c(no1....
183 4O05 Ki = 0.037 uM 2Q9 C26 H34 N4 O2 CC(C)Nc1cc....
184 3B25 Kd = 0.86 uM B2K C12 H13 N3 O2 S Cc1ccc(cc1....
185 3OW6 - MEX C13 H10 N2 O3 c1ccc2c(c1....
186 3FT8 ic50 = 0.03 uM MOJ C20 H18 F N5 O Cc1c2c(nc(....
187 4EGH ic50 = 550 uM 0OY C11 H13 N O3 c1cc(ccc1C....
188 5ZR3 ic50 = 98 nM 9J0 C24 H24 N8 O Cc1cc(ccc1....
189 3INW ic50 = 0.039 uM JZB C24 H29 Cl N2 O6 c1c(c2c(c(....
190 3HHU ic50 = 41 nM 819 C21 H24 N4 O4 S CCOC(=O)NC....
191 6GPR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
192 4BQJ - XKL C18 H15 N3 O7 CCNC(=O)c1....
193 4O0B Ki = 0.005 uM 2QA C25 H30 N2 O2 Cc1cn(c2c1....
194 4JQL ic50 = 1 uM VJ6 C28 H41 N3 O9 C[C@H]1/C=....
195 1UYC ic50 = 41 uM PU7 C18 H23 N5 O2 CCCCn1c(nc....
196 2YE9 - 2D4 C20 H15 N O4 S2 c1ccc2c(c1....
197 2FWY ic50 = 200 nM H64 C18 H21 Br N6 O2 S CC(C)NCCCn....
198 3R4M Ki = 1.2 uM WOE C11 H10 Cl N3 O COc1ccccc1....
199 6ELP Kd = 0.236 uM BA8 C22 H18 Cl N3 O2 c1ccc(c(c1....
200 5J86 Kd = 0.00000145 M 6GW C22 H20 N4 O4 S Cc1ccccc1N....
201 4EGK ic50 = 40 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
202 5FND Kd = 320 uM IQ5 C10 H11 N3 O S Cc1cc2c(cc....
203 3BM9 ic50 = 0.19 uM BXZ C13 H8 Br N O4 c1cc2c(cc1....
204 4FCQ Kd = 0.156 uM 2N6 C16 H14 N4 S Cc1ccc(c(c....
205 5GGZ ic50 = 0.056 uM 6TN C19 H23 N3 O4 CCOc1ncc2c....
206 1TC0 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
207 1U2O - NEC C12 H16 N6 O4 CCNC(=O)[C....
208 1TC6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
209 1U0Z - RDC C18 H17 Cl O6 C[C@@H]1C[....
210 1TBW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
211 6ASQ - VC4 C22 H20 Cl N O4 COC(=O)c1c....
212 1YT0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
213 2EXL - GDM C29 H40 N2 O9 C[C@H]1C[C....
214 2GFD Kd = 0.87 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
215 2YI0 Kd = 7.5 nM YI0 C15 H11 Cl N2 O3 S COc1ccc(cc....
216 2QFO Ki = 18 uM A13 C6 H6 F3 N3 Cc1cc(nc(n....
217 2WI7 ic50 = 0.058 uM 2KL C21 H23 Cl2 N5 O2 S CCNC(=O)c1....
218 2YEI - XQK C9 H9 N3 O3 Cc1c(c([nH....
219 5J6L Kd = 0.00000145 M 6GC C20 H21 F N4 O4 CCCCN(C)C(....
220 5ODX Kd = 195 nM 9RZ C26 H31 N5 O5 CN(c1ccc(c....
221 3RLP Kd = 0.084 uM 3RP C12 H11 Cl2 N3 O Cc1cc(nc(n....
222 2IOR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
223 4XDM - GDM C29 H40 N2 O9 C[C@H]1C[C....
224 4XC0 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
225 4XCJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
226 4XCL - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
227 4XD8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
228 1QYE - CDY C10 H12 Cl N5 O2 c1nc2c(nc(....
229 1QY8 - RDI C18 H23 Cl O6 C[C@@H]1C[....
230 6D28 Kd = 200 nM NEC C12 H16 N6 O4 CCNC(=O)[C....
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 Ki = 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 = 0.52 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 = 0.011 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 = 12 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
253 2VWC Ki = 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 = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
257 5F5R - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
258 3NMQ - 7PP C21 H24 Cl N5 O2 Cc1cnc(c(c....
259 5UCJ Kd = 0.44 uM KU3 C19 H17 F N2 O3 CC(C)c1cc(....
260 1UYM - PU3 C19 H25 N5 O3 CCCCn1c(nc....
261 5UC4 Kd = 0.35 uM 83S C19 H19 N O3 CC(C)c1cc(....
262 3K60 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
263 1YC3 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
264 1YC4 Kd = 0.28 uM 43P C14 H14 N4 O2 CCc1cc(c(c....
265 1YC1 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MEX; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MEX 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4B7P; Ligand: 9UN; Similar sites found with APoc: 356
This union binding pocket(no: 1) in the query (biounit: 4b7p.bio1) has 61 residues
No: Leader PDB Ligand Sequence Similarity
1 3KPE TM3 None
2 1NF8 BOG None
3 4V1F BQ1 None
4 4ZGM 32M None
5 5N8V KZZ None
6 1UO4 PIH None
7 2D6M LBT None
8 1HBK MYR None
9 5TVI MYR None
10 3N7S 3N7 None
11 4IBF 1D5 None
12 2YMZ LAT None
13 3GWL FAD None
14 3BRN SRO None
15 5X4Q 7Z6 None
16 2YLD CMO None
17 2GJ3 FAD None
18 4XB4 45D None
19 4NB5 2JT None
20 3SAO NKN None
21 2B96 ANN None
22 1CEB AMH None
23 6BYF CIT 1.17647
24 5T7I LAT NAG GAL 1.29032
25 1ZXM ANP 1.30435
26 3IB1 IMN 1.30435
27 3W68 VIV 1.30435
28 3GD8 GOL 1.34529
29 5YRF GLC GLC 1.40845
30 4WGF HX2 1.46341
31 6AYH C3G 1.49254
32 6FOF LAT 1.53061
33 5UGW GSH 1.71429
34 1XZ3 ICF 1.72414
35 1VMK GUN 1.73913
36 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 1.73913
37 4CSD MFU 1.73913
38 1OYJ GSH 1.73913
39 3QRC SCR 1.91083
40 2HFN FMN 1.96078
41 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.17391
42 1ZED PNP 2.17391
43 2GWH PCI 2.17391
44 2YJD YJD 2.17391
45 1YYE 196 2.17391
46 1U3R 338 2.17391
47 3OLL EST 2.17391
48 1IZC PYR 2.17391
49 2PIE GLU LEU LYS TPO GLU ARG TYR 2.17391
50 1ZPD CIT 2.17391
51 4X5S AZM 2.17391
52 4J24 EST 2.17391
53 3CHT 4NB 2.17391
54 4J26 EST 2.17391
55 1I0B PEL 2.17391
56 4DK7 0KS 2.17391
57 3EHH ADP 2.29358
58 3WUR O4B 2.33918
59 1R6N 434 2.36967
60 1XPJ TLA 2.38095
61 5NM7 GLY 2.6087
62 4COQ SAN 2.6087
63 1VAY AZA 2.6087
64 5VRH OLB 2.6087
65 6GN6 MAL 2.6087
66 2RH1 CLR 2.6087
67 6MVU K4V 2.6087
68 3U3U EAH 2.6087
69 4RKK GLC GLC GLC GLC GLC GLC 2.6087
70 4R43 GDP 2.6087
71 5DXT 5H5 2.6087
72 1Q1Y BB2 2.6178
73 4OFG PCG 2.77778
74 3LN9 FLC 2.8777
75 2Z77 HE7 2.8777
76 5XQL C2E 3.04348
77 5AZC PGT 3.04348
78 5J6A P46 3.04348
79 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 3.04348
80 1XMY ROL 3.04348
81 4NRT 2NG 3.04348
82 6EOP F15 3.04348
83 1XM4 PIL 3.04348
84 5AHS COA 3.04348
85 3G58 988 3.04348
86 1XMU ROF 3.04348
87 5EDL VIB 3.04569
88 2EUG URA 3.05677
89 4URS C2E 3.19149
90 4USI AKG 3.24675
91 4PL9 ADP 3.27869
92 5A4W QCT 3.30189
93 5DQW ADP 3.31754
94 1KZN CBN 3.41463
95 4G86 BNT 3.47826
96 4DE3 DN8 3.47826
97 3JZB 4HY 3.47826
98 3B12 FAH 3.47826
99 1Q19 SSC 3.47826
100 4DDY DN6 3.47826
101 1NE6 SP1 3.47826
102 2BHW XAT 3.47826
103 4RHP PEF 3.47826
104 2BHW NEX 3.47826
105 3E3U NVC 3.5533
106 1Y2F WAI 3.59712
107 1I58 ADP 3.7037
108 1I58 ACP 3.7037
109 2I6U NVA 3.90879
110 5OCA 9QZ 3.91304
111 5A96 GTP 3.91304
112 1QZR ANP 3.91304
113 1LSH PLD 3.91304
114 3FAL REA 3.91304
115 5X7Q ACR 3.91304
116 5JSP DQY 3.91304
117 5OSW DIU 3.91304
118 2O1O RIS 3.91304
119 3B6C SDN 3.91304
120 4UZI IMD 3.91304
121 5GLT BGC GAL NAG GAL 3.91304
122 4JZX 476 3.91304
123 4OAR 2S0 3.91304
124 4J25 OGA 3.93013
125 6A5Y 9CR 3.94737
126 4R29 SAM 4.01786
127 3DBX PLM 4.0404
128 5C9J DAO 4.0404
129 5C9J STE 4.0404
130 4YMU ARG 4.09091
131 1NU4 MLA 4.12371
132 1B4P GPS 4.14747
133 1U0A BGC BGC BGC BGC 4.20561
134 3JRS A8S 4.32692
135 2ZKJ ADP 4.34783
136 2HHP FLC 4.34783
137 4BIX ADP 4.34783
138 4QCK ASD 4.34783
139 6DIO CIT 4.34783
140 1KIJ NOV 4.34783
141 3HLX PQQ 4.34783
142 4P6X HCY 4.34783
143 1O68 KIV 4.34783
144 4DOE CT3 4.34783
145 3SDV 911 4.34783
146 3NZ1 3NY 4.34783
147 2PX8 MGT 4.34783
148 1YKD CMP 4.34783
149 2BS5 BGC GAL FUC 4.44444
150 6F7X MFU 4.44444
151 1IS3 LAT 4.44444
152 5TPV TYD 4.57516
153 3PMD 11A 4.57516
154 3KP6 SAL 4.63576
155 1GKZ ADP 4.78261
156 1HK8 DGT 4.78261
157 6BR9 6OU 4.78261
158 1GJW GLC 4.78261
159 6BR8 6OU 4.78261
160 6CB2 OLC 4.78261
161 3CV2 COA 4.78261
162 3GFZ FMN 4.78261
163 1LDN FBP 4.78261
164 6CZY PMP 4.78261
165 5IDM ANP 5.02793
166 4MGA 27L 5.21739
167 4TV1 36M 5.21739
168 5DXE EST 5.21739
169 3UUD EST 5.21739
170 5HYR EST 5.21739
171 2QA8 GEN 5.21739
172 5WGQ EST 5.21739
173 5WGD EST 5.21739
174 4TUZ 36J 5.21739
175 4MGD 27N 5.21739
176 1M2Z BOG 5.21739
177 3BQD DAY 5.21739
178 5ZKC 3C0 5.21739
179 4MG8 27J 5.21739
180 4WOE ADP 5.21739
181 2QZO KN1 5.21739
182 4MGB XDH 5.21739
183 5DXG EST 5.21739
184 4MG9 27K 5.21739
185 2BJ4 OHT 5.21739
186 1M2Z DEX 5.21739
187 5DX3 EST 5.21739
188 6C0B MLI 5.21739
189 2Q1H AS4 5.21739
190 3RLF