Receptor
PDB id Resolution Class Description Source Keywords
4XC0 1.77 Å NON-ENZYME: OTHER N-TERMINAL DOMAIN OF HSP90 FROM DICTYOSTELIUM DISCOIDEUM IN WITH ACP DICTYOSTELIUM DISCOIDEUM HSP90 ACP CHAPERONE
Ref.: FIRST STRUCTURAL VIEW OF A PEPTIDE INTERACTING WITH NUCLEOTIDE BINDING DOMAIN OF HEAT SHOCK PROTEIN 90 SCI REP V. 5 17015 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACP A:301;
Valid;
none;
submit data
505.208 C11 H18 N5 O12 P3 c1nc(...
MG A:302;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
PEG A:303;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XCL 1.21 Å NON-ENZYME: OTHER N-TERMINAL DOMAIN OF HSP90 FROM DICTYOSTELIUM DISCOIDEUM IN WITH AGS DICTYOSTELIUM DISCOIDEUM HSP90 AGS CHAPERONE
Ref.: FIRST STRUCTURAL VIEW OF A PEPTIDE INTERACTING WITH NUCLEOTIDE BINDING DOMAIN OF HEAT SHOCK PROTEIN 90 SCI REP V. 5 17015 2015
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1579 families.
1 4XDM - GDM C29 H40 N2 O9 C[C@H]1C[C....
2 4XC0 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
3 4XCJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 4XCL - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
5 4XD8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
70% Homology Family (262)
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 6CYG Kd = 68 uM N5O C12 H16 N6 O5 c1nc(c2c(n....
88 4O09 Ki = 0.02 uM 2R6 C24 H30 N2 O2 Cc1cn(c2c1....
89 2BT0 ic50 = 5.7 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
90 2QG0 Ki = 1.9 uM A94 C17 H19 N5 O4 S Cc1cc(nc(n....
91 2XK2 Kd = 10 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
92 6HHR - G5E C14 H10 F N3 O2 S c1ccc(c(c1....
93 3R91 ic50 = 0.092 uM 06H C25 H32 N4 O3 Cc1c2n(c3c....
94 2CCS ic50 = 2 uM 4BH C13 H15 Cl N4 O2 c1c(c(cc(c....
95 2YKJ - YKJ C25 H18 N6 O c1ccc2c(c1....
96 6OLX Kd = 4.15 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
97 6GPY - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
98 5OCI Kd = 9 nM 9R8 C27 H28 N4 O3 Cc1cccc(c1....
99 4FCP - 42C C7 H9 N5 CN(C)c1c2c....
100 5J2X Kd = 0.00000145 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
101 3WHA Kd = 0.48 nM WHA C19 H18 Cl N5 O2 S c1cc2c3c(c....
102 6GR3 - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
103 6EY8 Kd = 1.55 uM C4T C23 H20 Cl N3 O2 CN(Cc1ccc(....
104 2YEA - 2A9 C8 H10 O3 COc1ccc(cc....
105 2YI7 Kd = 4.8 nM BZ8 C16 H13 Cl N2 O3 S CCOc1ccc(c....
106 2YE2 - XQI C9 H10 O4 COC(=O)Cc1....
107 6F1N Kd = 0.547 uM C8W C20 H19 N5 O5 S COc1ccc(cc....
108 4CWO Ki = 6.1 uM T62 C16 H13 N5 O2 c1ccc2c(c1....
109 5J8M Kd = 0.00000145 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
110 4U93 ic50 = 0.013 uM 990 C20 H18 F N5 O2 Cc1c2c(nc(....
111 4CWS Ki = 0.012 uM G3R C19 H18 N6 O3 c1cc2c(cc1....
112 2BYH ic50 = 0.258 uM 2D7 C18 H14 Cl N3 O4 CC(=O)c1cc....
113 4EGI ic50 = 150 uM B2J C6 H10 N4 S CCSc1nc(nc....
114 1OSF - KOS C32 H48 N4 O8 C[C@H]1C[C....
115 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1[....
116 2YED - ADE C5 H5 N5 c1[nH]c2c(....
117 6CEO - D57 C22 H22 N2 O6 COC(=O)c1c....
118 2YKC - YKC C25 H17 N5 O c1ccc2c(c1....
119 6GPT - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
120 5VYY Kd = 0.62 uM 9QY C20 H19 Cl N2 O4 COC(=O)c1c....
121 2WI2 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
122 6GPF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
123 2YE7 - 2GA C8 H10 N4 S3 Cc1c(c(n[n....
124 1UYF ic50 = 30 uM PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
125 3VHC Kd = 1.3 nM VHC C22 H22 N4 O2 S Cc1cc(c2cc....
126 2YK2 - YJX C18 H14 N4 O c1ccc2c(c1....
127 5J64 Kd = 0.00000145 M 6G7 C14 H10 F N3 O3 c1ccc(c(c1....
128 2XHR Kd = 0.0048 uM C0P C16 H17 Cl3 N4 O2 c1c(c(cc(c....
129 3R92 ic50 = 0.883 uM 06J C26 H34 N4 O2 Cc1c2n(c3c....
130 2CCT ic50 = 6.3 uM 2E1 C16 H20 Cl N5 O3 CCNC(=O)c1....
131 4XIR Ki = 115 nM 40X C23 H27 Cl N2 O3 CCC[C@H]1C....
132 4CWN Ki = 2.6 uM 6LV C18 H17 N5 O2 COc1cc(cc(....
133 1YET - GDM C29 H40 N2 O9 C[C@H]1C[C....
134 3QDD ic50 = 5.1 nM 94M C14 H15 Cl N6 O Cc1cnc(c(c....
135 6GPO - CMP C10 H12 N5 O6 P c1nc(c2c(n....
136 2H55 - DZ8 C19 H22 F I N6 O2 CC(C)NCCCn....
137 1UYK ic50 = 17.1 uM PUX C17 H18 F N5 O2 CCCCn1c(nc....
138 2XDS - MT0 C9 H7 Cl N2 Cc1c2ccccc....
139 2WI1 ic50 > 4000 uM ZZ2 C8 H13 N3 O2 Cc1cc(nc(n....
140 4FCR Kd = 0.4 nM 0TM C19 H18 Cl N5 O3 S CN(C)C(=O)....
141 5FNF Kd = 700 uM TQL C12 H10 N2 O3 c1cc(cnc1)....
142 5J27 Kd = 0.00000145 M 6FF C18 H19 F N4 O5 S CCCN(C)S(=....
143 2YEC - XQ0 C8 H8 N2 O Cc1c2ccc(c....
144 4CWQ Ki = 0.088 uM W2D C17 H14 N6 O4 S c1cc2c(cc1....
145 2YE4 - 2FY C9 H10 O3 CCC(=O)c1c....
146 2BSM ic50 = 1.5 uM BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
147 2YKI Kd = 0.35 nM YKI C27 H18 N6 O c1ccc2c(c1....
148 3RLQ Ki = 0.04 uM 3RQ C15 H10 Cl2 N4 O Cc1nc(c2c(....
149 3MNR - SD1 C27 H31 N3 O5 Cc1cc2c(n1....
150 3K99 Ki = 60 nM PFT C15 H13 N O3 c1ccc2c(c1....
151 5LNZ - 70Z C25 H31 N5 O4 CCCCN(C)C(....
152 5J20 Kd = 0.00000145 M 6FJ C21 H17 F N4 O5 CN(Cc1ccco....
153 6GQR - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
154 2YEF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
155 3B28 Kd = 0.0034 uM B2X C16 H13 Cl N4 O S CSc1nc(nc(....
156 3R4P Ki = 0.011 uM FU7 C21 H21 Cl2 F2 N7 O2 CC(CNC(=O)....
157 4NH8 Ki = 3 nM 2LC C22 H26 F N3 O3 Cc1cn(c2c1....
158 6ELN Kd = 0.9 uM P4A C17 H16 N2 O3 Cc1c(c(n[n....
159 2XDK Kd = 250 uM XDK C9 H8 N4 c1cc(cnc1)....
160 2VCI ic50 = 0.021 uM 2GJ C26 H31 N3 O5 CCNC(=O)c1....
161 6CYH Kd = 708 uM N5A C12 H17 N7 O4 c1nc(c2c(n....
162 5M4E - 7F9 C18 H20 N2 O5 CCNC(=O)CN....
163 3QTF ic50 = 0.11 uM 05S C24 H32 N4 O2 Cc1c2n(c3c....
164 6EYB Kd = 4.22 uM C3Z C23 H18 N4 O c1ccc(cc1)....
165 2WI5 ic50 = 0.9 uM ZZ5 C17 H15 N5 O2 S CCOc1ccc(c....
166 2XAB Kd = 0.54 nM VHD C18 H19 N O3 CC(C)c1cc(....
167 2UWD Kd = 4.5 nM 2GG C19 H17 Cl N2 O5 CCNC(=O)c1....
168 1UYH ic50 = 14.3 uM PU0 C18 H22 F N5 O2 CCCCn1c(nc....
169 6GP8 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
170 2XDL Kd = 790 uM 2DL C12 H17 N O3 CCN(CC)C(=....
171 5J82 Kd = 0.00000145 M 6GV C18 H19 F N4 O5 S CC(C)N(C)S....
172 4L91 - X29 C12 H7 Br Cl N3 O2 c1cc2nnc(n....
173 6GR1 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
174 6GQ6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
175 3RKZ ic50 = 0.083 uM 06T C28 H39 N5 O3 Cc1c2n(c3c....
176 5LO0 - 70N C28 H26 F2 N6 O3 S CN1CCN(CC1....
177 4EEH ic50 = 45 uM HH6 C13 H10 N2 O2 c1cc(ccc1c....
178 2YE8 - 2D3 C9 H9 N3 O3 Cc1c(c(n[n....
179 2YI6 - 6QM C18 H18 N2 O3 S CCc1cc(c(c....
180 2YJX - YJX C18 H14 N4 O c1ccc2c(c1....
181 4CWP Ki = 0.17 uM TV2 C17 H13 N5 O2 c1ccc2c(c1....
182 4NH7 Ki = 4 nM HIE C23 H27 F3 N4 O3 CC1(Cc2c(c....
183 6EY9 Kd = 1.24 uM C4N C24 H22 Cl N3 O2 Cc1cccc(c1....
184 4EFU ic50 = 0.25 uM EFU C24 H23 N3 O2 Cc1cccc(c1....
185 5NYH Kd = 18.7 nM 9EK C24 H27 N5 O4 CN(c1ccc(c....
186 2YJW - YJW C16 H13 N O3 Cc1c(c(no1....
187 4O05 Ki = 0.037 uM 2Q9 C26 H34 N4 O2 CC(C)Nc1cc....
188 3B25 Kd = 0.86 uM B2K C12 H13 N3 O2 S Cc1ccc(cc1....
189 3OW6 - MEX C13 H10 N2 O3 c1ccc2c(c1....
190 3FT8 ic50 = 0.03 uM MOJ C20 H18 F N5 O Cc1c2c(nc(....
191 4EGH ic50 = 550 uM 0OY C11 H13 N O3 c1cc(ccc1C....
192 5ZR3 ic50 = 98 nM 9J0 C24 H24 N8 O Cc1cc(ccc1....
193 3INW ic50 = 0.039 uM JZB C24 H29 Cl N2 O6 c1c(c2c(c(....
194 3HHU ic50 = 41 nM 819 C21 H24 N4 O4 S CCOC(=O)NC....
195 6GPR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
196 6N8X Kd = 2 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
197 4BQJ - XKL C18 H15 N3 O7 CCNC(=O)c1....
198 4O0B Ki = 0.005 uM 2QA C25 H30 N2 O2 Cc1cn(c2c1....
199 4JQL ic50 = 1 uM VJ6 C28 H41 N3 O9 C[C@H]1/C=....
200 1UYC ic50 = 41 uM PU7 C18 H23 N5 O2 CCCCn1c(nc....
201 2YE9 - 2D4 C20 H15 N O4 S2 c1ccc2c(c1....
202 2FWY ic50 = 200 nM H64 C18 H21 Br N6 O2 S CC(C)NCCCn....
203 3R4M Ki = 1.2 uM WOE C11 H10 Cl N3 O COc1ccccc1....
204 6ELP Kd = 0.236 uM BA8 C22 H18 Cl N3 O2 c1ccc(c(c1....
205 5J86 Kd = 0.00000145 M 6GW C22 H20 N4 O4 S Cc1ccccc1N....
206 4EGK ic50 = 40 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
207 5FND Kd = 320 uM IQ5 C10 H11 N3 O S Cc1cc2c(cc....
208 3BM9 ic50 = 0.19 uM BXZ C13 H8 Br N O4 c1cc2c(cc1....
209 4FCQ Kd = 0.156 uM 2N6 C16 H14 N4 S Cc1ccc(c(c....
210 5GGZ ic50 = 0.056 uM 6TN C19 H23 N3 O4 CCOc1ncc2c....
211 2YI0 Kd = 7.5 nM YI0 C15 H11 Cl N2 O3 S COc1ccc(cc....
212 2QFO Ki = 18 uM A13 C6 H6 F3 N3 Cc1cc(nc(n....
213 2WI7 ic50 = 0.058 uM 2KL C21 H23 Cl2 N5 O2 S CCNC(=O)c1....
214 2YEI - XQK C9 H9 N3 O3 Cc1c(c([nH....
215 5J6L Kd = 0.00000145 M 6GC C20 H21 F N4 O4 CCCCN(C)C(....
216 5ODX Kd = 195 nM 9RZ C26 H31 N5 O5 CN(c1ccc(c....
217 3RLP Kd = 0.084 uM 3RP C12 H11 Cl2 N3 O Cc1cc(nc(n....
218 2IOR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
219 4XDM - GDM C29 H40 N2 O9 C[C@H]1C[C....
220 4XC0 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
221 4XCJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
222 4XCL - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
223 4XD8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
224 6N8Y Kd = 4.2 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
225 3NMQ - 7PP C21 H24 Cl N5 O2 Cc1cnc(c(c....
226 5UCJ Kd = 0.44 uM KU3 C19 H17 F N2 O3 CC(C)c1cc(....
227 1UYM - PU3 C19 H25 N5 O3 CCCCn1c(nc....
228 5UC4 Kd = 0.35 uM 83S C19 H19 N O3 CC(C)c1cc(....
229 2BRC ic50 = 7.1 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
230 4CE3 - L4V C18 H22 Cl N O4 CN1CCC/C=C....
231 2VW5 Ki = 3 nM BC6 C28 H42 N2 O6 C[C@H]1CCC....
232 4ASA - 59C C32 H45 N3 O8 C[C@H]1C[C....
233 1BGQ Kd = 2.7 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
234 2XX2 - 13C C17 H20 Cl N O4 c1c(c2c(c(....
235 2WEP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
236 2WER Kd = 90 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
237 2YGA Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
238 2FXS Kd = 0.52 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
239 2XX4 - 13I C20 H26 Cl N O6 CCO[C@H]([....
240 1AM1 Kd = 132 mM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
241 2XD6 ic50 = 0.011 uM XD6 C18 H19 Cl O6 c1c(c2c(c(....
242 2CGF Kd = 0.39 uM P2N C17 H19 Cl O5 c1c(c2c(c(....
243 1AMW Kd = 29 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
244 4ASG - 814 C35 H44 N2 O9 C[C@H]1C[C....
245 1A4H - GDM C29 H40 N2 O9 C[C@H]1C[C....
246 4CE2 - BO5 C19 H24 Cl N O4 CN1CC/C=C/....
247 2BRE ic50 < 1 uM KJ2 C18 H18 Cl N3 O3 c1cc(ccc1c....
248 2IWX Kd = 0.21 uM M1S C18 H21 Cl O5 c1c(c2c(c(....
249 2XX5 - 13N C25 H27 Cl N2 O5 c1ccc(cc1)....
250 2YGF Kd = 12 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
251 2VWC Ki = 0.24 uM BC2 C30 H42 N2 O8 C[C@H]1C[C....
252 4CE1 - 7FK C20 H26 Cl N O4 CN1CC/C=C/....
253 2WEQ Kd = 1.27 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
254 2YGE Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
255 6CJS - 2GJ C26 H31 N3 O5 CCNC(=O)c1....
256 6CJL - RDC C18 H17 Cl O6 C[C@@H]1C[....
257 6CJR - E0G C23 H27 F3 N4 O3 CC1(Cc2c(c....
258 6CJJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
259 3K60 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
260 1YC3 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
261 1YC4 Kd = 0.28 uM 43P C14 H14 N4 O2 CCc1cc(c(c....
262 1YC1 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
50% Homology Family (276)
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 6CYG Kd = 68 uM N5O C12 H16 N6 O5 c1nc(c2c(n....
88 4O09 Ki = 0.02 uM 2R6 C24 H30 N2 O2 Cc1cn(c2c1....
89 2BT0 ic50 = 5.7 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
90 2QG0 Ki = 1.9 uM A94 C17 H19 N5 O4 S Cc1cc(nc(n....
91 2XK2 Kd = 10 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
92 6HHR - G5E C14 H10 F N3 O2 S c1ccc(c(c1....
93 3R91 ic50 = 0.092 uM 06H C25 H32 N4 O3 Cc1c2n(c3c....
94 2CCS ic50 = 2 uM 4BH C13 H15 Cl N4 O2 c1c(c(cc(c....
95 2YKJ - YKJ C25 H18 N6 O c1ccc2c(c1....
96 6OLX Kd = 4.15 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
97 6GPY - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
98 5OCI Kd = 9 nM 9R8 C27 H28 N4 O3 Cc1cccc(c1....
99 4FCP - 42C C7 H9 N5 CN(C)c1c2c....
100 5J2X Kd = 0.00000145 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
101 3WHA Kd = 0.48 nM WHA C19 H18 Cl N5 O2 S c1cc2c3c(c....
102 6GR3 - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
103 6EY8 Kd = 1.55 uM C4T C23 H20 Cl N3 O2 CN(Cc1ccc(....
104 2YEA - 2A9 C8 H10 O3 COc1ccc(cc....
105 2YI7 Kd = 4.8 nM BZ8 C16 H13 Cl N2 O3 S CCOc1ccc(c....
106 2YE2 - XQI C9 H10 O4 COC(=O)Cc1....
107 6F1N Kd = 0.547 uM C8W C20 H19 N5 O5 S COc1ccc(cc....
108 4CWO Ki = 6.1 uM T62 C16 H13 N5 O2 c1ccc2c(c1....
109 5J8M Kd = 0.00000145 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
110 4U93 ic50 = 0.013 uM 990 C20 H18 F N5 O2 Cc1c2c(nc(....
111 4CWS Ki = 0.012 uM G3R C19 H18 N6 O3 c1cc2c(cc1....
112 2BYH ic50 = 0.258 uM 2D7 C18 H14 Cl N3 O4 CC(=O)c1cc....
113 4EGI ic50 = 150 uM B2J C6 H10 N4 S CCSc1nc(nc....
114 1OSF - KOS C32 H48 N4 O8 C[C@H]1C[C....
115 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1[....
116 2YED - ADE C5 H5 N5 c1[nH]c2c(....
117 6CEO - D57 C22 H22 N2 O6 COC(=O)c1c....
118 2YKC - YKC C25 H17 N5 O c1ccc2c(c1....
119 6GPT - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
120 5VYY Kd = 0.62 uM 9QY C20 H19 Cl N2 O4 COC(=O)c1c....
121 2WI2 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
122 6GPF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
123 2YE7 - 2GA C8 H10 N4 S3 Cc1c(c(n[n....
124 1UYF ic50 = 30 uM PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
125 3VHC Kd = 1.3 nM VHC C22 H22 N4 O2 S Cc1cc(c2cc....
126 2YK2 - YJX C18 H14 N4 O c1ccc2c(c1....
127 5J64 Kd = 0.00000145 M 6G7 C14 H10 F N3 O3 c1ccc(c(c1....
128 2XHR Kd = 0.0048 uM C0P C16 H17 Cl3 N4 O2 c1c(c(cc(c....
129 3R92 ic50 = 0.883 uM 06J C26 H34 N4 O2 Cc1c2n(c3c....
130 2CCT ic50 = 6.3 uM 2E1 C16 H20 Cl N5 O3 CCNC(=O)c1....
131 4XIR Ki = 115 nM 40X C23 H27 Cl N2 O3 CCC[C@H]1C....
132 4CWN Ki = 2.6 uM 6LV C18 H17 N5 O2 COc1cc(cc(....
133 1YET - GDM C29 H40 N2 O9 C[C@H]1C[C....
134 3QDD ic50 = 5.1 nM 94M C14 H15 Cl N6 O Cc1cnc(c(c....
135 6GPO - CMP C10 H12 N5 O6 P c1nc(c2c(n....
136 2H55 - DZ8 C19 H22 F I N6 O2 CC(C)NCCCn....
137 1UYK ic50 = 17.1 uM PUX C17 H18 F N5 O2 CCCCn1c(nc....
138 2XDS - MT0 C9 H7 Cl N2 Cc1c2ccccc....
139 2WI1 ic50 > 4000 uM ZZ2 C8 H13 N3 O2 Cc1cc(nc(n....
140 4FCR Kd = 0.4 nM 0TM C19 H18 Cl N5 O3 S CN(C)C(=O)....
141 5FNF Kd = 700 uM TQL C12 H10 N2 O3 c1cc(cnc1)....
142 5J27 Kd = 0.00000145 M 6FF C18 H19 F N4 O5 S CCCN(C)S(=....
143 2YEC - XQ0 C8 H8 N2 O Cc1c2ccc(c....
144 4CWQ Ki = 0.088 uM W2D C17 H14 N6 O4 S c1cc2c(cc1....
145 2YE4 - 2FY C9 H10 O3 CCC(=O)c1c....
146 2BSM ic50 = 1.5 uM BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
147 2YKI Kd = 0.35 nM YKI C27 H18 N6 O c1ccc2c(c1....
148 3RLQ Ki = 0.04 uM 3RQ C15 H10 Cl2 N4 O Cc1nc(c2c(....
149 3MNR - SD1 C27 H31 N3 O5 Cc1cc2c(n1....
150 3K99 Ki = 60 nM PFT C15 H13 N O3 c1ccc2c(c1....
151 5LNZ - 70Z C25 H31 N5 O4 CCCCN(C)C(....
152 5J20 Kd = 0.00000145 M 6FJ C21 H17 F N4 O5 CN(Cc1ccco....
153 6GQR - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
154 2YEF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
155 3B28 Kd = 0.0034 uM B2X C16 H13 Cl N4 O S CSc1nc(nc(....
156 3R4P Ki = 0.011 uM FU7 C21 H21 Cl2 F2 N7 O2 CC(CNC(=O)....
157 4NH8 Ki = 3 nM 2LC C22 H26 F N3 O3 Cc1cn(c2c1....
158 6ELN Kd = 0.9 uM P4A C17 H16 N2 O3 Cc1c(c(n[n....
159 2XDK Kd = 250 uM XDK C9 H8 N4 c1cc(cnc1)....
160 2VCI ic50 = 0.021 uM 2GJ C26 H31 N3 O5 CCNC(=O)c1....
161 6CYH Kd = 708 uM N5A C12 H17 N7 O4 c1nc(c2c(n....
162 5M4E - 7F9 C18 H20 N2 O5 CCNC(=O)CN....
163 3QTF ic50 = 0.11 uM 05S C24 H32 N4 O2 Cc1c2n(c3c....
164 6EYB Kd = 4.22 uM C3Z C23 H18 N4 O c1ccc(cc1)....
165 2WI5 ic50 = 0.9 uM ZZ5 C17 H15 N5 O2 S CCOc1ccc(c....
166 2XAB Kd = 0.54 nM VHD C18 H19 N O3 CC(C)c1cc(....
167 2UWD Kd = 4.5 nM 2GG C19 H17 Cl N2 O5 CCNC(=O)c1....
168 1UYH ic50 = 14.3 uM PU0 C18 H22 F N5 O2 CCCCn1c(nc....
169 6GP8 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
170 2XDL Kd = 790 uM 2DL C12 H17 N O3 CCN(CC)C(=....
171 5J82 Kd = 0.00000145 M 6GV C18 H19 F N4 O5 S CC(C)N(C)S....
172 4L91 - X29 C12 H7 Br Cl N3 O2 c1cc2nnc(n....
173 6GR1 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
174 6GQ6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
175 3RKZ ic50 = 0.083 uM 06T C28 H39 N5 O3 Cc1c2n(c3c....
176 5LO0 - 70N C28 H26 F2 N6 O3 S CN1CCN(CC1....
177 4EEH ic50 = 45 uM HH6 C13 H10 N2 O2 c1cc(ccc1c....
178 2YE8 - 2D3 C9 H9 N3 O3 Cc1c(c(n[n....
179 2YI6 - 6QM C18 H18 N2 O3 S CCc1cc(c(c....
180 2YJX - YJX C18 H14 N4 O c1ccc2c(c1....
181 4CWP Ki = 0.17 uM TV2 C17 H13 N5 O2 c1ccc2c(c1....
182 4NH7 Ki = 4 nM HIE C23 H27 F3 N4 O3 CC1(Cc2c(c....
183 6EY9 Kd = 1.24 uM C4N C24 H22 Cl N3 O2 Cc1cccc(c1....
184 4EFU ic50 = 0.25 uM EFU C24 H23 N3 O2 Cc1cccc(c1....
185 5NYH Kd = 18.7 nM 9EK C24 H27 N5 O4 CN(c1ccc(c....
186 2YJW - YJW C16 H13 N O3 Cc1c(c(no1....
187 4O05 Ki = 0.037 uM 2Q9 C26 H34 N4 O2 CC(C)Nc1cc....
188 3B25 Kd = 0.86 uM B2K C12 H13 N3 O2 S Cc1ccc(cc1....
189 3OW6 - MEX C13 H10 N2 O3 c1ccc2c(c1....
190 3FT8 ic50 = 0.03 uM MOJ C20 H18 F N5 O Cc1c2c(nc(....
191 4EGH ic50 = 550 uM 0OY C11 H13 N O3 c1cc(ccc1C....
192 5ZR3 ic50 = 98 nM 9J0 C24 H24 N8 O Cc1cc(ccc1....
193 3INW ic50 = 0.039 uM JZB C24 H29 Cl N2 O6 c1c(c2c(c(....
194 3HHU ic50 = 41 nM 819 C21 H24 N4 O4 S CCOC(=O)NC....
195 6GPR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
196 6N8X Kd = 2 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
197 4BQJ - XKL C18 H15 N3 O7 CCNC(=O)c1....
198 4O0B Ki = 0.005 uM 2QA C25 H30 N2 O2 Cc1cn(c2c1....
199 4JQL ic50 = 1 uM VJ6 C28 H41 N3 O9 C[C@H]1/C=....
200 1UYC ic50 = 41 uM PU7 C18 H23 N5 O2 CCCCn1c(nc....
201 2YE9 - 2D4 C20 H15 N O4 S2 c1ccc2c(c1....
202 2FWY ic50 = 200 nM H64 C18 H21 Br N6 O2 S CC(C)NCCCn....
203 3R4M Ki = 1.2 uM WOE C11 H10 Cl N3 O COc1ccccc1....
204 6ELP Kd = 0.236 uM BA8 C22 H18 Cl N3 O2 c1ccc(c(c1....
205 5J86 Kd = 0.00000145 M 6GW C22 H20 N4 O4 S Cc1ccccc1N....
206 4EGK ic50 = 40 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
207 5FND Kd = 320 uM IQ5 C10 H11 N3 O S Cc1cc2c(cc....
208 3BM9 ic50 = 0.19 uM BXZ C13 H8 Br N O4 c1cc2c(cc1....
209 4FCQ Kd = 0.156 uM 2N6 C16 H14 N4 S Cc1ccc(c(c....
210 5GGZ ic50 = 0.056 uM 6TN C19 H23 N3 O4 CCOc1ncc2c....
211 1TC0 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
212 1U2O - NEC C12 H16 N6 O4 CCNC(=O)[C....
213 1TC6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
214 1U0Z - RDC C18 H17 Cl O6 C[C@@H]1C[....
215 1TBW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
216 6ASQ - VC4 C22 H20 Cl N O4 COC(=O)c1c....
217 1YT0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
218 2EXL - GDM C29 H40 N2 O9 C[C@H]1C[C....
219 2GFD Kd = 0.87 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
220 2YI0 Kd = 7.5 nM YI0 C15 H11 Cl N2 O3 S COc1ccc(cc....
221 2QFO Ki = 18 uM A13 C6 H6 F3 N3 Cc1cc(nc(n....
222 2WI7 ic50 = 0.058 uM 2KL C21 H23 Cl2 N5 O2 S CCNC(=O)c1....
223 2YEI - XQK C9 H9 N3 O3 Cc1c(c([nH....
224 5J6L Kd = 0.00000145 M 6GC C20 H21 F N4 O4 CCCCN(C)C(....
225 5ODX Kd = 195 nM 9RZ C26 H31 N5 O5 CN(c1ccc(c....
226 3RLP Kd = 0.084 uM 3RP C12 H11 Cl2 N3 O Cc1cc(nc(n....
227 2IOR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
228 4XDM - GDM C29 H40 N2 O9 C[C@H]1C[C....
229 4XC0 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
230 4XCJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
231 4XCL - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
232 4XD8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
233 1QYE - CDY C10 H12 Cl N5 O2 c1nc2c(nc(....
234 6CYI Kd = 9.1 uM N5O C12 H16 N6 O5 c1nc(c2c(n....
235 1QY8 - RDI C18 H23 Cl O6 C[C@@H]1C[....
236 6D28 Kd = 200 nM NEC C12 H16 N6 O4 CCNC(=O)[C....
237 6N8Y Kd = 4.2 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
238 3NMQ - 7PP C21 H24 Cl N5 O2 Cc1cnc(c(c....
239 5UCJ Kd = 0.44 uM KU3 C19 H17 F N2 O3 CC(C)c1cc(....
240 1UYM - PU3 C19 H25 N5 O3 CCCCn1c(nc....
241 5UC4 Kd = 0.35 uM 83S C19 H19 N O3 CC(C)c1cc(....
242 2BRC ic50 = 7.1 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
243 4CE3 - L4V C18 H22 Cl N O4 CN1CCC/C=C....
244 2VW5 Ki = 3 nM BC6 C28 H42 N2 O6 C[C@H]1CCC....
245 4ASA - 59C C32 H45 N3 O8 C[C@H]1C[C....
246 1BGQ Kd = 2.7 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
247 2XX2 - 13C C17 H20 Cl N O4 c1c(c2c(c(....
248 2WEP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
249 2WER Kd = 90 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
250 2YGA Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
251 2FXS Kd = 0.52 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
252 2XX4 - 13I C20 H26 Cl N O6 CCO[C@H]([....
253 1AM1 Kd = 132 mM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
254 2XD6 ic50 = 0.011 uM XD6 C18 H19 Cl O6 c1c(c2c(c(....
255 2CGF Kd = 0.39 uM P2N C17 H19 Cl O5 c1c(c2c(c(....
256 1AMW Kd = 29 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
257 4ASG - 814 C35 H44 N2 O9 C[C@H]1C[C....
258 1A4H - GDM C29 H40 N2 O9 C[C@H]1C[C....
259 4CE2 - BO5 C19 H24 Cl N O4 CN1CC/C=C/....
260 2BRE ic50 < 1 uM KJ2 C18 H18 Cl N3 O3 c1cc(ccc1c....
261 2IWX Kd = 0.21 uM M1S C18 H21 Cl O5 c1c(c2c(c(....
262 2XX5 - 13N C25 H27 Cl N2 O5 c1ccc(cc1)....
263 2YGF Kd = 12 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
264 2VWC Ki = 0.24 uM BC2 C30 H42 N2 O8 C[C@H]1C[C....
265 4CE1 - 7FK C20 H26 Cl N O4 CN1CC/C=C/....
266 2WEQ Kd = 1.27 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
267 2YGE Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
268 5F5R - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
269 6CJS - 2GJ C26 H31 N3 O5 CCNC(=O)c1....
270 6CJL - RDC C18 H17 Cl O6 C[C@@H]1C[....
271 6CJR - E0G C23 H27 F3 N4 O3 CC1(Cc2c(c....
272 6CJJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
273 3K60 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
274 1YC3 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
275 1YC4 Kd = 0.28 uM 43P C14 H14 N4 O2 CCc1cc(c(c....
276 1YC1 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACP; Similar ligands found: 391
No: Ligand ECFP6 Tc MDL keys Tc
1 ACP 1 1
2 ACQ 0.866667 1
3 A2D 0.857143 0.945205
4 BA3 0.833333 0.945205
5 6YZ 0.833333 1
6 B4P 0.821918 0.945205
7 AP5 0.821918 0.945205
8 ADP 0.821918 0.972222
9 AT4 0.810811 0.933333
10 AN2 0.810811 0.958904
11 A12 0.808219 0.986301
12 AP2 0.808219 0.986301
13 M33 0.8 0.932432
14 HEJ 0.789474 0.972222
15 ATP 0.789474 0.972222
16 AQP 0.779221 0.972222
17 5FA 0.779221 0.972222
18 AR6 0.779221 0.945205
19 APR 0.779221 0.945205
20 AGS 0.769231 0.921053
21 AD9 0.769231 0.945946
22 SAP 0.769231 0.921053
23 AMP 0.763889 0.944444
24 A 0.763889 0.944444
25 APC 0.75641 0.986301
26 ADX 0.753247 0.851852
27 CA0 0.753247 0.92
28 ANP 0.75 0.945946
29 50T 0.74359 0.932432
30 KG4 0.74359 0.92
31 PRX 0.734177 0.87013
32 45A 0.733333 0.893333
33 ABM 0.733333 0.893333
34 ATF 0.731707 0.933333
35 HQG 0.714286 0.958904
36 SRA 0.706667 0.894737
37 A22 0.705882 0.958904
38 RBY 0.703704 0.959459
39 ADV 0.703704 0.959459
40 8LE 0.698795 0.871795
41 5AL 0.698795 0.906667
42 ADP MG 0.696203 0.917808
43 ADQ 0.689655 0.92
44 A1R 0.689655 0.909091
45 A3R 0.689655 0.909091
46 AU1 0.6875 0.945946
47 T99 0.686747 0.933333
48 TAT 0.686747 0.933333
49 APC MG 0.682927 0.918919
50 SRP 0.682353 0.907895
51 8LH 0.682353 0.883117
52 9X8 0.674157 0.896104
53 OAD 0.674157 0.92
54 4TC 0.673469 0.922078
55 4AD 0.670455 0.921053
56 AMO 0.670455 0.933333
57 8LQ 0.666667 0.907895
58 00A 0.662921 0.860759
59 ATP MG 0.662651 0.917808
60 ADP PO3 0.662651 0.917808
61 BIS 0.659341 0.909091
62 3OD 0.659341 0.92
63 OZV 0.659091 0.945205
64 25A 0.659091 0.945205
65 OOB 0.659091 0.906667
66 8QN 0.659091 0.906667
67 5SV 0.659091 0.82716
68 SON 0.654321 0.933333
69 25L 0.652174 0.958904
70 PAJ 0.651685 0.8625
71 DLL 0.644444 0.906667
72 AHX 0.644444 0.897436
73 TXA 0.641304 0.907895
74 3UK 0.637363 0.894737
75 ADP ALF 0.632184 0.848101
76 ALF ADP 0.632184 0.848101
77 B5V 0.630435 0.883117
78 PR8 0.630435 0.851852
79 WAQ 0.630435 0.884615
80 LAD 0.630435 0.8625
81 MAP 0.629214 0.921053
82 LMS 0.628205 0.807229
83 GAP 0.627907 0.87013
84 ADP VO4 0.625 0.906667
85 VO4 ADP 0.625 0.906667
86 PTJ 0.623656 0.873418
87 ME8 0.623656 0.841463
88 NB8 0.623656 0.897436
89 FYA 0.623656 0.906667
90 1ZZ 0.623656 0.819277
91 UP5 0.62 0.896104
92 G3A 0.618557 0.897436
93 G5P 0.612245 0.897436
94 AFH 0.612245 0.886076
95 9SN 0.610526 0.85
96 GTA 0.606061 0.864198
97 DQV 0.606061 0.932432
98 9ZA 0.604396 0.884615
99 9ZD 0.604396 0.884615
100 YAP 0.604167 0.896104
101 B5M 0.604167 0.871795
102 FA5 0.604167 0.907895
103 B5Y 0.604167 0.871795
104 TXD 0.60396 0.884615
105 XAH 0.597938 0.841463
106 RAB 0.597222 0.821918
107 ADN 0.597222 0.821918
108 XYA 0.597222 0.821918
109 GA7 0.59596 0.907895
110 48N 0.594059 0.897436
111 DAL AMP 0.593407 0.881579
112 2A5 0.593023 0.92
113 AOC 0.592593 0.8
114 4UV 0.591837 0.871795
115 NAI 0.588235 0.884615
116 DND 0.588235 0.907895
117 NXX 0.588235 0.907895
118 NAX 0.588235 0.875
119 6V0 0.588235 0.873418
120 ATR 0.586207 0.944444
121 PAP 0.586207 0.958333
122 ADP BMA 0.585106 0.894737
123 LAQ 0.584158 0.819277
124 5AS 0.583333 0.761364
125 OMR 0.582524 0.831325
126 TXE 0.582524 0.884615
127 5N5 0.581081 0.797297
128 4UU 0.58 0.871795
129 A A 0.578947 0.918919
130 7D3 0.578313 0.881579
131 AP0 0.576923 0.873418
132 5CD 0.573333 0.783784
133 A4D 0.573333 0.797297
134 JB6 0.572917 0.884615
135 4UW 0.572816 0.839506
136 A4P 0.571429 0.823529
137 CNA 0.570093 0.907895
138 7D4 0.569767 0.881579
139 ITT 0.569767 0.917808
140 A2R 0.565217 0.958904
141 M2T 0.564103 0.716049
142 YLP 0.563107 0.821429
143 139 0.560748 0.851852
144 ADJ 0.560748 0.831325
145 T5A 0.560748 0.843373
146 TAD 0.558824 0.910256
147 ATP A 0.555556 0.905405
148 ATP A A A 0.555556 0.905405
149 A3P 0.552941 0.944444
150 TYM 0.552381 0.907895
151 IOT 0.551402 0.833333
152 EP4 0.551282 0.734177
153 MYR AMP 0.55102 0.797619
154 F2R 0.550459 0.865854
155 7D5 0.55 0.855263
156 A3D 0.54955 0.894737
157 80F 0.54955 0.843373
158 GCP 0.548387 0.922078
159 YLB 0.54717 0.821429
160 YLC 0.54717 0.841463
161 UPA 0.54717 0.884615
162 NAD 0.545455 0.906667
163 H1Q 0.545455 0.88
164 COD 0.545455 0.813953
165 JSQ 0.544444 0.921053
166 HFD 0.544444 0.921053
167 G5A 0.544444 0.781609
168 DTA 0.544304 0.766234
169 3DH 0.54321 0.753247
170 DZD 0.540541 0.910256
171 AHZ 0.538462 0.797619
172 MTA 0.5375 0.753247
173 3AM 0.536585 0.90411
174 A2P 0.534884 0.930556
175 AR6 AR6 0.533981 0.893333
176 PPS 0.532609 0.851852
177 6AD 0.532609 0.886076
178 YLA 0.53211 0.821429
179 AMP DBH 0.529412 0.87013
180 TYR AMP 0.529412 0.871795
181 AYB 0.527273 0.811765
182 A5A 0.526882 0.788235
183 TSB 0.526316 0.8
184 6RE 0.52381 0.7625
185 S4M 0.523256 0.670455
186 SSA 0.521277 0.802326
187 NA7 0.520408 0.959459
188 ARG AMP 0.519231 0.831325
189 7MD 0.519231 0.864198
190 LPA AMP 0.518868 0.797619
191 BTX 0.517857 0.843373
192 NAE 0.517241 0.871795
193 NO7 0.515789 0.907895
194 VMS 0.515789 0.770115
195 52H 0.515789 0.761364
196 54H 0.515789 0.770115
197 BT5 0.513274 0.833333
198 NAQ 0.512821 0.85
199 ZAS 0.511905 0.746835
200 IMO 0.511628 0.90411
201 J7C 0.511628 0.772152
202 A3N 0.511628 0.766234
203 AV2 0.510638 0.893333
204 53H 0.510417 0.761364
205 8X1 0.510417 0.755556
206 5CA 0.510417 0.802326
207 ARU 0.510204 0.839506
208 AF3 ADP 3PG 0.509259 0.839506
209 M24 0.508621 0.829268
210 ZID 0.508475 0.894737
211 2AM 0.506024 0.917808
212 6MZ 0.505747 0.905405
213 3AT 0.505376 0.972222
214 V3L 0.505376 0.945205
215 AVV 0.505155 0.897436
216 NSS 0.5 0.802326
217 MAO 0.5 0.761905
218 P5A 0.5 0.747253
219 EAD 0.5 0.851852
220 DSH 0.5 0.728395
221 DSZ 0.5 0.802326
222 LSS 0.5 0.764045
223 YLY 0.495726 0.811765
224 9K8 0.49505 0.698925
225 NVA LMS 0.494949 0.755556
226 DAT 0.494505 0.906667
227 5X8 0.494505 0.766234
228 AMP NAD 0.491228 0.881579
229 7MC 0.490909 0.843373
230 LEU LMS 0.49 0.755556
231 SMM 0.489583 0.689655
232 SAM 0.489362 0.694118
233 DTP 0.489362 0.906667
234 7DD 0.488889 0.958333
235 GJV 0.488636 0.753086
236 OVE 0.488372 0.881579
237 5AD 0.486842 0.726027
238 KAA 0.485149 0.755556
239 GSU 0.485149 0.781609
240 NDE 0.483871 0.907895
241 P1H 0.483871 0.831325
242 N0B 0.483333 0.821429
243 A3G 0.482759 0.802632
244 NAJ PZO 0.478632 0.82716
245 4TA 0.478261 0.809524
246 SFG 0.478261 0.753247
247 YSA 0.47619 0.781609
248 FB0 0.47619 0.827586
249 NDC 0.47619 0.85
250 7DT 0.473118 0.958333
251 A7D 0.472527 0.779221
252 J4G 0.470588 0.921053
253 NJP 0.469565 0.921053
254 FDA 0.46875 0.835294
255 SA8 0.468085 0.710843
256 A5D 0.468085 0.766234
257 MHZ 0.467391 0.701149
258 8PZ 0.466667 0.802326
259 71V 0.466667 0.884615
260 G A A A 0.465517 0.85
261 0WD 0.465517 0.897436
262 6FA 0.465116 0.843373
263 GGZ 0.464646 0.804878
264 SAH 0.463158 0.746835
265 6C6 0.463158 0.883117
266 SAI 0.463158 0.7375
267 NAJ PYZ 0.46281 0.788235
268 Y3J 0.4625 0.706667
269 B1U 0.462264 0.72043
270 LQJ 0.462264 0.893333
271 7D7 0.461538 0.723684
272 TXP 0.46087 0.897436
273 PO4 PO4 A A A A PO4 0.460784 0.878378
274 S7M 0.459184 0.694118
275 DDS 0.458333 0.855263
276 6IA 0.458333 0.839506
277 FAD 0.458015 0.853659
278 FAS 0.458015 0.853659
279 SFD 0.458015 0.736842
280 ODP 0.456897 0.886076
281 A3S 0.456522 0.813333
282 U A 0.453782 0.884615
283 7C5 0.453704 0.797468
284 EEM 0.453608 0.694118
285 AAT 0.453608 0.710843
286 A G 0.452991 0.860759
287 RGT 0.45283 0.933333
288 NPW 0.452174 0.8875
289 NDP 0.452174 0.897436
290 FAY 0.451852 0.864198
291 PGS 0.451613 0.860759
292 KOY 0.45045 0.782051
293 NEC 0.449438 0.727273
294 DA 0.449438 0.88
295 D5M 0.449438 0.88
296 U A G G 0.449153 0.860759
297 2SA 0.44898 0.933333
298 NIA 0.448276 0.802469
299 NZQ 0.448276 0.910256
300 A U 0.447368 0.848101
301 A3T 0.446809 0.8
302 A A A 0.446602 0.906667
303 128 0.446429 0.758621
304 6K6 0.445545 0.905405
305 GEK 0.445545 0.740741
306 4YB 0.445455 0.764045
307 FNK 0.444444 0.806818
308 62F 0.444444 0.864198
309 AAM 0.444444 0.944444
310 Z5A 0.443548 0.761364
311 WSA 0.442478 0.790698
312 C2R 0.44186 0.88
313 AMZ 0.44186 0.891892
314 12D 0.441441 0.767442
315 XNP 0.440678 0.851852
316 RFL 0.437956 0.823529
317 62X 0.436893 0.670455
318 N6P 0.436893 0.890411
319 AIR 0.433735 0.876712
320 N5O 0.433333 0.766234
321 GP3 0.43299 0.897436
322 A6D 0.432692 0.705882
323 V1N 0.431193 0.893333
324 649 0.429825 0.747253
325 GP2 0.428571 0.910256
326 GDP 0.428571 0.896104
327 NA0 0.428571 0.907895
328 0UM 0.427184 0.702381
329 DCA 0.42623 0.825581
330 ETB 0.42623 0.835294
331 8Q2 0.426087 0.775281
332 9JJ 0.425532 0.841463
333 GNH 0.424242 0.884615
334 NAP 0.424 0.92
335 N5A 0.423913 0.74026
336 PUA 0.422764 0.8625
337 APU 0.422414 0.871795
338 101 0.422222 0.855263
339 3AD 0.421687 0.808219
340 FA9 0.42069 0.865854
341 TAP 0.420635 0.884615
342 TM1 0.420561 0.755814
343 P5F 0.41958 0.825581
344 0T1 0.419355 0.825581
345 COA 0.419355 0.825581
346 K15 0.419048 0.686047
347 7RP 0.417582 0.902778
348 S8M 0.417476 0.7625
349 NHD 0.416667 0.881579
350 GTP 0.415842 0.896104
351 FCX 0.414062 0.797753
352 F2N 0.413793 0.816092
353 AS 0.413043 0.835443
354 7RA 0.413043 0.931507
355 G1R 0.411765 0.884615
356 SXZ 0.411215 0.714286
357 ACK 0.411111 0.837838
358 QQY 0.411111 0.794872
359 J7V 0.409449 0.813953
360 COS 0.409449 0.806818
361 30N 0.409449 0.755319
362 1DG 0.409449 0.897436
363 DG1 0.409449 0.897436
364 AMX 0.409449 0.835294
365 CAO 0.409449 0.797753
366 EO7 0.408602 0.770115
367 8BR 0.408602 0.883117
368 9BG 0.408333 0.873418
369 NVA 2AD 0.408163 0.7625
370 D3Y 0.407767 0.792208
371 9GM 0.407767 0.873418
372 G2P 0.407767 0.910256
373 GNP 0.407767 0.873418
374 GSP 0.407767 0.851852
375 KB1 0.407407 0.702381
376 CC5 0.407407 0.819444
377 A C A C 0.406504 0.82716
378 N01 0.406504 0.881579
379 CMX 0.40625 0.825581
380 SCO 0.40625 0.825581
381 HDV 0.405941 0.87013
382 CMP 0.404255 0.876712
383 2BA 0.404255 0.890411
384 ACO 0.403101 0.797753
385 FAM 0.403101 0.806818
386 2VA 0.402062 0.779221
387 3NZ 0.401869 0.78481
388 HAX 0.4 0.806818
389 26A 0.4 0.74359
390 QQX 0.4 0.78481
391 OZP 0.4 0.731707
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XCL; Ligand: AGS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4xcl.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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