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Receptor
PDB id Resolution Class Description Source Keywords
3RLP 1.7 Å EC: 3.6.4.10 CO-CRYSTAL STRUCTURE OF THE HSP90 ATP BINDING DOMAIN IN COMP 4-(2,4-DICHLORO-5-METHOXYPHENYL)-6-METHYLPYRIMIDIN-2-AMINE HOMO SAPIENS CHAPERONE
Ref.: DESIGN STRATEGIES TO TARGET CRYSTALLOGRAPHIC WATERS TO THE HSP90 MOLECULAR CHAPERONE. BIOORG.MED.CHEM.LETT. V. 21 3557 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3RP A:901;
B:901;
Valid;
Valid;
none;
none;
Kd = 0.084 uM
284.141 C12 H11 Cl2 N3 O Cc1cc...
PO4 B:902;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YI0 1.6 Å EC: 3.6.4.10 STRUCTURAL CHARACTERIZATION OF 5-ARYL-4-(5-SUBSTITUTED-2-4- DIHYDROXYPHENYL)-1,2,3-THIADIAZOLE HSP90 INHIBITORS. HOMO SAPIENS CHAPERONE ATPASE INHIBITORS
Ref.: CO-CRYSTALIZATION AND IN VITRO BIOLOGICAL CHARACTER OF 5-ARYL-4-(5-SUBSTITUTED-2-4-DIHYDROXYPHENYL)-1,2 THIADIAZOLE HSP90 INHIBITORS. PLOS ONE V. 7E44642 2012
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2YI0 Kd = 7.5 nM YI0 C15 H11 Cl N2 O3 S COc1ccc(cc....
2 2QFO Ki = 18 uM A13 C6 H6 F3 N3 Cc1cc(nc(n....
3 2WI7 ic50 = 0.058 uM 2KL C21 H23 Cl2 N5 O2 S CCNC(=O)c1....
4 2YEI - XQK C9 H9 N3 O3 Cc1c(c([nH....
5 5J6L Kd = 0.00000145 M 6GC C20 H21 F N4 O4 CCCCN(C)C(....
6 5ODX Kd = 195 nM 9RZ C26 H31 N5 O5 CN(c1ccc(c....
7 3RLP Kd = 0.084 uM 3RP C12 H11 Cl2 N3 O Cc1cc(nc(n....
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: 3RP; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3RP 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YI0; Ligand: YI0; Similar sites found with APoc: 284
This union binding pocket(no: 1) in the query (biounit: 2yi0.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 1NF8 BOG None
2 4V1F BQ1 None
3 4V3I ASP LEU THR ARG PRO None
4 1Z0N BCD None
5 1HBK MYR None
6 1UO5 PIH None
7 5TVI MYR None
8 5N8V KZZ None
9 1Q3A NGH None
10 5ET3 60C None
11 3RET PYR None
12 3KPE TM3 None
13 2YLD CMO None
14 4IBF 1D5 None
15 6BKL RIM None
16 5URY PAM None
17 1ZXM ANP 1.31004
18 6FOF LAT 1.53061
19 1XZ3 ICF 1.72414
20 1OYJ GSH 1.74672
21 5CQG 55C 1.74672
22 4J25 OGA 1.74672
23 5I8F ML1 1.81818
24 3QRC SCR 1.91083
25 5B09 4MX 1.92308
26 1SQL GUN 2.05479
27 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.18341
28 2GWH PCI 2.18341
29 4DK7 0KS 2.18341
30 1LVW TYD 2.18341
31 2OO0 PLP 2.18341
32 4S1D 41M 2.27273
33 3EHH ADP 2.29358
34 3WUR O4B 2.33918
35 3N7S 3N7 2.6087
36 5NM7 GLY 2.62009
37 1VAY AZA 2.62009
38 3CHT 4NB 2.62009
39 3FAL REA 2.62009
40 6MVU K4V 2.62009
41 1FX8 BOG 2.62009
42 2RC8 DSN 2.62009
43 4IA6 EIC 2.62009
44 1HSL HIS 2.62009
45 1GXS BEZ 2.62009
46 4JJF N2I 2.62009
47 2QQC AG2 2.67857
48 4MN7 SME 2.68456
49 1VBO MAN MAN MAN 2.68456
50 5J6A P46 3.05677
51 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 3.05677
52 5CDH TLA 3.05677
53 5YKT PMP 3.05677
54 2ZI8 SDT 3.05677
55 1XX4 BAM 3.05677
56 5AZC PGT 3.05677
57 4OFJ HIS 3.05677
58 3JZB 4HY 3.05677
59 5H6S HDH 3.05677
60 2QK4 ATP 3.05677
61 4WXJ GLU 3.05677
62 4OOE FOM 3.05677
63 2WG9 OCA 3.07692
64 5OCA 9QZ 3.22581
65 1KZN CBN 3.41463
66 3EYK EYK 3.48837
67 4G86 BNT 3.49345
68 2BHW NEX 3.49345
69 4DE3 DN8 3.49345
70 4ARU TLA 3.49345
71 4U00 ADP 3.49345
72 3B12 FAH 3.49345
73 6G33 5ID 3.49345
74 4L9Z OXL 3.49345
75 1V59 FAD 3.49345
76 3DLS ADP 3.49345
77 4ZJS 4P0 3.49345
78 3LXI CAM 3.49345
79 4ETZ C2E 3.49345
80 4YKI GLY 3.49345
81 6AYI C3G 3.51759
82 4PL9 ADP 3.82514
83 2I6U NVA 3.90879
84 5GLT BGC GAL NAG GAL 3.93013
85 4ZM4 PLP 3.93013
86 5OSW DIU 3.93013
87 4E3Q PMP 3.93013
88 3X01 AMP 3.93013
89 3DSK T25 3.93013
90 2F7A CCU 3.93013
91 2F7A BEZ 3.93013
92 5ERM 210 3.93013
93 3B6C SDN 3.93013
94 3JQB DX6 3.93013
95 4R29 SAM 4.01786
96 1Y7P RIP 4.03587
97 4HBM 0Y7 4.16667
98 2ZKJ ADP 4.36681
99 2HHP FLC 4.36681
100 4BIX ADP 4.36681
101 6DIO CIT 4.36681
102 1KIJ NOV 4.36681
103 2H3H BGC 4.36681
104 4CCN OGA 4.36681
105 2FHK MFN 4.36681
106 4B1V LAB 4.36681
107 4P6X HCY 4.36681
108 5O0X FAD 4.36681
109 5GJO PLP 4.36681
110 2BS5 BGC GAL FUC 4.44444
111 5JSP DQY 4.47761
112 6BSX E7S 4.49438
113 1M26 GAL A2G 4.51128
114 5TPV TYD 4.57516
115 1P0Z FLC 4.58015
116 3KP6 SAL 4.63576
117 6CB2 OLC 4.80349
118 1GKZ ADP 4.80349
119 6BR8 6OU 4.80349
120 3GFZ FMN 4.80349
121 6GMN F4E 4.80769
122 2F5X ASP 4.80769
123 3P13 RIP 4.86111
124 5IDM ANP 5.02793
125 4MGA 27L 5.24017
126 4RW3 TDA 5.24017
127 4RW3 PLM 5.24017
128 1M2Z BOG 5.24017
129 4TUZ 36J 5.24017
130 1YYE 196 5.24017
131 2QA8 GEN 5.24017
132 5DXE EST 5.24017
133 4TV1 36M 5.24017
134 1ZED PNP 5.24017
135 5HYR EST 5.24017
136 4N6H EJ4 5.24017
137 2YJD YJD 5.24017
138 1U3R 338 5.24017
139 3UUD EST 5.24017
140 5WGD EST 5.24017
141 4MG8 27J 5.24017
142 5WGQ EST 5.24017
143 3OLL EST 5.24017
144 4MGB XDH 5.24017
145 2QZO KN1 5.24017
146 4MGD 27N 5.24017
147 5DX3 EST 5.24017
148 3UU7 2OH 5.24017
149 6EGU 43Y 5.24017
150 2Q1H AS4 5.24017
151 5DXG EST 5.24017
152 2BJ4 OHT 5.24017
153 3RY9 1CA 5.24017
154 4J24 EST 5.24017
155 3UUA 0CZ 5.24017
156 2JBM SRT 5.24017
157 4MG7 27H 5.24017
158 4IHL 1F5 5.24017
159 1BRW URA 5.24017
160 4F4S EFO 5.26316
161 3BPX SAL 5.40541
162 2VQ5 HBA 5.47264
163 3TTZ 07N 5.55556
164 5C1M OLC 5.6
165 5LX9 OLB 5.67686
166 3BJE URA 5.67686
167 3B99 U51 5.67686
168 4ZSI 4R1 5.84795
169 1ID0 ANP 5.92105
170 4P86 5GP 6.01093
171 2C2A ADP 6.11354
172 2CI5 HCS 6.11354
173 3OZG SSI 6.11354
174 3SHR CMP 6.11354
175 5XQW 8EU 6.16114
176 4FHT DHB 6.36943
177 4P8O 883 6.41711
178 1XMU ROF 6.55022
179 4OKD GLC GLC GLC 6.55022
180 3KC1 2T6 6.55022
181 1XMY ROL 6.55022
182 1XM4 PIL 6.55022
183 4IO2 GLU 6.55022
184 2O1O RIS 6.55022
185 4FAI PBD 6.55022
186 4HZ0 1AV 6.57277
187 1YRE COA 6.59898
188 3O01 DXC 6.9869
189 4X1B MLI 6.9869
190 3B6R CRN 6.9869
191 1N46 PFA 6.9869
192 3GNI ATP 6.9869
193 1RYO OXL 6.9869
194 5NBP BGC BGC BGC 6.9869
195 6D61 4AA 7.17949
196 4DW4 U5P 7.18563
197 1S14 NOV 7.2165
198 1TIQ COA 7.22222
199 1TV5 N8E 7.42358
200 3M2W L8I 7.42358
201 2J9L ATP 7.56757
202 4B6C B5U 7.65306
203 4BHL ARG 7.86026
204 1CZA GLC 7.86026
205 3UPY FOM 7.86026
206 1O5Q PYR 7.86026
207 1I58 ADP 7.93651
208 1I58 ACP 7.93651
209 1DTL BEP 8.07453
210 1XVB 3BR 8.23529
211 4ZVI 4S4 8.29694
212 1S16 ANP 8.29694
213 1Y8O ADP 8.29694
214 2XN5 FUN 8.29694
215 6F5W KG1 8.29694
216 1SDW IYT 8.29694
217 5GZK BGC 8.29694
218 2XN3 ID8 8.29694
219 1I7E IBS 8.29694
220 4TWL ASC 8.29694
221 5ZBL AMP 8.37438
222 5Y02 MXN 8.41121
223 3AB4 THR 8.42697
224 3D36 ADP 8.69565
225 3FXU TSU 9.17031
226 2XCU C5P 9.17031
227 1H8P PC 9.17431
228 1KJ1 MAN 9.17431
229 2CB8 MYA 9.1954
230 1TID ATP 9.2437
231 2QL9 CIT 9.27835
232 3EHG ATP 9.375
233 2D5X L35 9.58904
234 5OLK DTP 9.60699
235 1IND EOT 9.76744
236 5N26 CPT 9.89011
237 2WOR 2AN 10
238 2HK9 SKM 10.0437
239 1L0I PSR 10.2564
240 5F74 AMP 10.7143
241 4BAE RWX 11.2195
242 6HDT BTN 11.2782
243 5IUY BOG 11.3537
244 2XOM GAL GAL GAL 11.8421
245 4GGL CJC 12.093
246 5LWY OLB 12.1495
247 3NB0 G6P 12.2271
248 2GOO NDG 12.2807
249 3ZW2 NAG GAL FUC 12.6437
250 3ZW2 GLA NAG GAL FUC 12.6437
251 2WR1 NAG 12.6638
252 2BCG GER 12.6638
253 4HY1 19X 13.1004
254 4NM5 ADP 13.1004
255 4E2J MOF 14.4105
256 3GN8 DEX 14.4105
257 3RV5 DXC 14.6067
258 3AQT RCO 14.8472
259 2C49 ADN 14.8472
260 1UI0 URA 15.122
261 4GCZ ADP 15.7205
262 3ZQE DXC 15.7205
263 5L7G 6QE 15.7205
264 5HCV 60R 16.1572
265 5MWY YNU 16.1572
266 2A3I C0R 16.1572
267 3H4L ANP 16.5939
268 4EMV 0R9 16.8142
269 4URL XAM 17.0306
270 4URN NOV 17.3333
271 1YRX FMN 17.3554
272 4PYA 2X3 17.3913
273 1Y75 NAG 18.6441
274 5CX8 TG6 19.214
275 3KO0 TFP 19.802
276 3BEJ MUF 20
277 2HKJ RDC 20.0873
278 1TH8 ADP 20.6897
279 1QZR ANP 21.3974
280 1QZR CDX 21.3974
281 1B63 ANP 25.3275
282 5OF9 ANP 27.0742
283 4OGQ 7PH 29.7297
284 5CLO NS8 33.8983
Pocket No.: 2; Query (leader) PDB : 2YI0; Ligand: YI0; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2yi0.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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