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Receptor
PDB id Resolution Class Description Source Keywords
1YC3 2.12 Å EC: 3.6.4.10 CRYSTAL STRUCTURE OF HUMAN HSP90ALPHA COMPLEXED WITH DIHYDROXYPHENYLPYRAZOLES HOMO SAPIENS CELL-CYCLE CANCER DRUG DESIGN CELL CYCLE
Ref.: CRYSTAL STRUCTURES OF HUMAN HSP90ALPHA-COMPLEXED WITH DIHYDROXYPHENYLPYRAZOLES. BIOORG.MED.CHEM.LETT. V. 15 1475 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4BC A:237;
Valid;
none;
Kd = 0.68 uM
368.34 C19 H16 N2 O6 CCc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YC4 1.81 Å EC: 3.6.4.10 CRYSTAL STRUCTURE OF HUMAN HSP90ALPHA COMPLEXED WITH DIHYDROXYPHENYLPYRAZOLES HOMO SAPIENS CELL-CYCLE CANCER DRUG DESIGN CELL CYCLE
Ref.: CRYSTAL STRUCTURES OF HUMAN HSP90ALPHA-COMPLEXED WITH DIHYDROXYPHENYLPYRAZOLES. BIOORG.MED.CHEM.LETT. V. 15 1475 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1YC3 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
2 1YC4 Kd = 0.28 uM 43P C14 H14 N4 O2 CCc1cc(c(c....
3 1YC1 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
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: 4BC; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 4BC 1 1
2 CT5 0.430108 0.842105
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1YC4; Ligand: 43P; Similar sites found with APoc: 389
This union binding pocket(no: 1) in the query (biounit: 1yc4.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2E2R 2OH None
2 4V1F BQ1 None
3 3GWL FAD None
4 1HBK MYR None
5 5TVI MYR None
6 2AIB ERG None
7 5MT9 SRO None
8 5MT9 ARG None
9 1UO5 PIH None
10 5ET3 60C None
11 5N8V KZZ None
12 3KPE TM3 None
13 6CHP F0Y None
14 1NF8 BOG None
15 1UVC STE None
16 4XB4 45D None
17 4IBF 1D5 None
18 4JGX PLM None
19 6BKL RIM None
20 4WG0 CHD None
21 6BKL EU7 None
22 6BQC LOP 0.78329
23 2YVE MBT 1.08108
24 4WGF HX2 1.46341
25 6AYH C3G 1.49254
26 1NP7 FAD 1.51515
27 1KDK DHT 1.69492
28 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 1.89394
29 1YYE 196 1.89394
30 1ZED PNP 1.89394
31 5APK 76E 1.89394
32 2C78 PUL 1.89394
33 5NI5 8YB 1.89394
34 6ESN BWE 1.89394
35 4WPF 3SN 1.89394
36 5NTP 98E 2.10084
37 5IXK 6EW 2.19298
38 5NM7 GLY 2.27273
39 1N83 CLR 2.27273
40 3C3N FMN 2.27273
41 1PZO CBT 2.28137
42 3EHH ADP 2.29358
43 5NTW 98N 2.33463
44 1R6N 434 2.36967
45 4XU6 TDA 2.38095
46 2GJ5 VD3 2.46914
47 3U3U EAH 2.57511
48 4POJ 2VP 2.5974
49 4M8E 29V 2.5974
50 5UR1 YY9 2.65152
51 3GWT 066 2.65152
52 5AE2 FAD 2.65152
53 5AE2 FYC 2.65152
54 1FX8 BOG 2.65152
55 1XON PIL 2.65152
56 3WGT FAD 2.65152
57 5HCY 60D 2.65152
58 3KMZ EQO 2.65152
59 5OHJ 9VE 2.65152
60 4ZL4 4PK 2.65152
61 3KMR EQN 2.65152
62 6B5Q PPI CZS 2KY MLY 1XY 2.66667
63 5BYK A3P 2.7027
64 5BYK OAQ 2.7027
65 5CFT 51G 2.7027
66 5CFT APC 2.7027
67 1YOK P6L 2.73438
68 4K90 MLA 2.7907
69 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 2.92887
70 3JZB 4HY 3.0303
71 3G5D 1N1 3.0303
72 4LY9 1YY 3.0303
73 4LY9 S6P 3.0303
74 4Y9J UCC 3.0303
75 3X01 AMP 3.0303
76 5FLJ QUE 3.0303
77 1RX0 2MC 3.0303
78 4DE3 DN8 3.04183
79 1DB1 VDX 3.0888
80 4G86 BNT 3.40909
81 5OCA 9QZ 3.40909
82 6FX0 E9T 3.40909
83 4PJT 2YQ 3.40909
84 3LLI FAD 3.40909
85 2J07 FAD 3.40909
86 2J07 HDF 3.40909
87 1GZ4 ATP 3.40909
88 3WLV AZA 3.40909
89 3TGE TGE 3.40909
90 5OSW DIU 3.40909
91 5EK3 5PK 3.40909
92 3QDK QDK 3.40909
93 1JR8 FAD 3.4188
94 2BHW NEX 3.44828
95 1V0C KNC 3.46535
96 1V0C ACO 3.46535
97 1SR7 MOF 3.4749
98 5XJ7 87O 3.48259
99 4OAR 2S0 3.48837
100 3EYK EYK 3.48837
101 4RC8 STE 3.6036
102 1I58 ACP 3.7037
103 1I58 ADP 3.7037
104 2HHP FLC 3.78788
105 6DIO CIT 3.78788
106 2ZKJ ADP 3.78788
107 4BIX ADP 3.78788
108 1KIJ NOV 3.78788
109 4IGH 1EA 3.78788
110 4IGH ORO 3.78788
111 4IGH FMN 3.78788
112 3V49 PK0 3.78788
113 3KDU NKS 3.78788
114 3QCP FAD 3.78788
115 1K7L 544 3.78788
116 6DIO NAD 3.78788
117 5JCJ 6JM 3.78788
118 6ENO BJ8 3.78788
119 4KCF AKM 3.78788
120 5ZYN FAD 3.78788
121 4AMV F6R 3.78788
122 3EE4 MYR 3.78788
123 4PL9 ADP 3.82514
124 3OKI OKI 3.86266
125 4LSJ LSJ 3.87597
126 2AX9 BHM 3.90625
127 5IDM ANP 3.91061
128 4P6X HCY 3.92157
129 3RUU 37G 3.93013
130 5ICK FEZ 3.93013
131 6A5Y 9R0 3.94737
132 4P6W MOF 3.96825
133 6BR8 6OU 3.96825
134 4OIV XX9 3.9823
135 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 4
136 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 4.0404
137 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 4.0404
138 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 4.08163
139 5ISZ GLY ILE LEU GLY PHE VAL PHE THR LEU 4.08163
140 3WUR O4B 4.09357
141 1GKZ ADP 4.16667
142 6CB2 OLC 4.16667
143 5C2H 4PX 4.16667
144 4MRP GSH 4.16667
145 5NUE NAD 4.16667
146 5NUF NAD 4.16667
147 6C1R EFD 4.16667
148 4A7W GTP 4.16667
149 5O5Y GLC 4.16667
150 3A16 PXO 4.16667
151 4ZVV GN0 4.21687
152 4ZVV NAD 4.21687
153 3VRV YSD 4.42804
154 4QC6 30N 4.46927
155 1ZXM ANP 4.54545
156 3L0E G58 4.54545
157 5G5W R8C 4.54545
158 2GWH PCI 4.54545
159 1NHZ 486 4.54545
160 4WO4 JLS 4.54545
161 5DXE EST 4.5977
162 5WGQ EST 4.5977
163 5WGD EST 4.5977
164 5DXG EST 4.5977
165 5DX3 EST 4.5977
166 3KP6 SAL 4.63576
167 2QA8 GEN 4.65116
168 5HYR EST 4.65116
169 2QZO KN1 4.65116
170 1M2Z BOG 4.66926
171 1M2Z DEX 4.66926
172 3BQD DAY 4.70588
173 3KFC 61X 4.74308
174 5AAV GW5 4.7619
175 2BJ4 OHT 4.7619
176 4IAE 1DX 4.7619
177 3UUD EST 4.78088
178 4TV1 36M 4.78088
179 3UU7 2OH 4.78088
180 3UUA 0CZ 4.78088
181 2Q1H AS4 4.8
182 3RY9 1CA 4.8
183 2QE4 JJ3 4.83871
184 4DK7 0KS 4.8583
185 2Q2Y MKR 4.90463
186 2Q2Y ADP 4.90463
187 1GNI OLA 4.92424
188 1VAY AZA 4.92424
189 5MDH NAD 4.92424
190 5CKS GAL 4.92424
191 5MDH MAK 4.92424
192 3LN0 52B 4.92424
193 5LX9 OLB 4.92424
194 1EK6 UPG 4.92424
195 1QNF HDF 4.92424
196 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 5.10204
197 4OAS 2SW 5.20833
198 1QZR CDX 5.30303
199 2YJD YJD 5.30303
200 2I0G I0G 5.30303
201 1U3R 338 5.30303
202 3OLL EST 5.30303
203 4J24 EST 5.30303
204 4J26 EST 5.30303
205 1XZ3 ICF 5.30303
206 5B25 4QJ 5.30303
207 1QZR ANP 5.30303
208 5J6D 6H5 5.30303
209 1T27 PCW 5.30303
210 4GYW UDP 5.30303
211 2BP1 FLC 5.30303
212 3WR7 COA 5.30303
213 4OKD GLC GLC GLC 5.30303
214 5BNW 12V 5.30303
215 2C2A ADP 5.42636
216 3TTZ 07N 5.55556
217 1OQC FAD 5.6
218 5C1M OLC 5.6
219 5EOO CIT 5.66038
220 4ZVI 4S4 5.68182
221 3FAL LO2 5.68182
222 5LGA 6VH 5.68182
223 5I8F ML1 5.68182
224 5E7V M7E 5.68182
225 3FAL REA 5.68182
226 2WR1 NAG 5.69745
227 1ID0 ANP 5.92105
228 2WOR 2AN 6
229 6AYI C3G 6.03015
230 3O01 DXC 6.06061
231 2Q6B HR2 6.06061
232 4F4P 0SB 6.06061
233 2LBD REA 6.06061
234 5K53 STE 6.06061
235 2R40 20E 6.06061
236 2ZW5 COA 6.06061
237 2J8C U10 6.06061
238 6GMN F4E 6.17284
239 1N46 PFA 6.20155
240 3U5S FAD 6.34921
241 3O55 FAD 6.4
242 4P8O 883 6.41711
243 4MGA 27L 6.43939
244 4TUZ 36J 6.43939
245 4MGD 27N 6.43939
246 4MG8 27J 6.43939
247 3RDE OYP 6.43939
248 4GID 0GH 6.43939
249 4MGB XDH 6.43939
250 3G6K POP 6.43939
251 5TUX ECH 6.43939
252 4MG7 27H 6.43939
253 1N4H REA 6.43939
254 3JUQ AJD 6.48649
255 3JUQ AKD 6.48649
256 4HZ0 1AV 6.57277
257 1FCZ 156 6.80851
258 1DKF BMS 6.80851
259 3E70 GDP 6.81818
260 3T58 FAD 6.81818
261 4B5P ACO 6.81818
262 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 6.81818
263 1ZAP A70 6.81818
264 3GWN FAD 7.01754
265 1LRI CLR 7.14286
266 5K4W THR 7.16511
267 1S16 ANP 7.19697
268 1M13 HYF 7.19697
269 2QZT PLM 7.20721
270 1S14 NOV 7.2165
271 4UA3 COA 7.2165
272 6G5J EM8 7.27273
273 1KZN CBN 7.31707
274 4NAT 2W5 7.5
275 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 7.51174
276 4MNS 2AX 7.54717
277 1EWF PC1 7.57576
278 3D9F FAD 7.57576
279 3D9F N6C 7.57576
280 4I4B NAD 7.57576
281 1QRP HH0 7.57576
282 4I4B 1CV 7.57576
283 4B6C B5U 7.65306
284 2EVL GAL SPH EIC 7.6555
285 4WAS COO 7.69231
286 1Y8O ADP 7.8125
287 3UP3 XCA 7.81893
288 5WUU 7UU 7.91367
289 5J6A P46 7.95455
290 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 7.97101
291 3N7H DE3 8
292 1DTL BEP 8.07453
293 1T0S BML 8.13953
294 2HFP NSI 8.15603
295 1XVB 3BR 8.23529
296 2P4Y C03 8.30325
297 5B4B LP5 8.33333
298 1BOB ACO 8.33333
299 5OLK DTP 8.33333
300 3HR1 PF9 8.33333
301 1OGA GLY ILE LEU GLY PHE VAL PHE THR LEU 8.33333
302 5Y02 HBX 8.41121
303 3D36 ADP 8.69565
304 5HGR 45D 8.71212
305 2B4D COA 8.77193
306 3WDM ADN 8.81226
307 1YMT DR9 8.94309
308 3GYT DL4 9.01639
309 5OWC AYZ 9.01639
310 4RW3 TDA 9.09091
311 4RW3 PLM 9.09091
312 6F6E PLM 9.09091
313 2AZC 3TL 9.09091
314 1J78 OLA 9.09091
315 4KVL PLM 9.09091
316 3E5A VX6 9.09091
317 3KO8 NAD 9.09091
318 3A4V NAD 9.09091
319 3A4V PYR 9.09091
320 2VZZ SCA 9.17431
321 1TID ATP 9.2437
322 4HY1 19X 9.4697
323 1XX4 BAM 9.4697
324 3P0K FAD 9.4697
325 1KNR FAD 9.4697
326 1TH8 ADP 9.48276
327 3FUR Z12 9.55882
328 2D5X L35 9.58904
329 3G9E RO7 9.5941
330 4XOQ F42 9.66184
331 5IUY BOG 9.84848
332 5BRP PNG 9.84848
333 4UTG ANP 9.84848
334 4ZBR NPS 9.84848
335 4ZBR DIF 9.84848
336 1M5B BN1 10.2662
337 3N7S 3N7 10.4167
338 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 10.5
339 3NB0 G6P 10.6061
340 2YFB SIN 10.9848
341 4BAE RWX 11.2195
342 5DEY 59T 11.3636
343 5IH1 GDP 11.7424
344 5IH1 6BQ 11.7424
345 1TV5 N8E 11.7424
346 3SFI 3SF 11.8644
347 4GGL CJC 12.1212
348 5LWY OLB 12.1495
349 2BCG GER 12.5
350 5N26 CPT 12.6374
351 4V3I ASP LEU THR ARG PRO 12.8405
352 4E2J MOF 13.2
353 3GN8 DEX 13.253
354 5UFS 1TA 13.3065
355 2HJ3 FAD 13.6
356 5L7G 6QE 13.6364
357 4UDB CV7 13.6364
358 4GCZ ADP 13.6364
359 3B5J 12D 13.6364
360 3H4L ANP 14.0152
361 5MWY YNU 14.0152
362 3ZQE DXC 14.0152
363 1DQS NAD 14.0152
364 5HCV 60R 14.3969
365 1LYB IVA VAL VAL STA ALA STA 14.433
366 3RV5 DXC 14.6067
367 3WYJ H78 14.6245
368 2A3I C0R 14.6245
369 4URL XAM 14.7727
370 4EMV 0R9 15.0442
371 4URN NOV 17.3333
372 2HKJ RDC 17.4242
373 3TDC 0EU 18.1818
374 3GZ9 D32 19.3182
375 3BEJ MUF 20
376 3IPQ 965 20
377 1FM9 9CR 20
378 4DM8 REA 20
379 1YUC EPH 20
380 1B63 ANP 21.9697
381 5OF9 ANP 23.4848
382 3DCT 064 23.8095
383 5Z84 PEK 24.7706
384 5Z84 CHD 24.7706
385 5ZCO PEK 24.7706
386 2DYR PEK 24.7706
387 4OGQ 7PH 29.7297
388 4OGQ UMQ 29.7297
389 3MBG FAD 30.2158
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