Receptor
PDB id Resolution Class Description Source Keywords
6CYI 1.76 Å NON-ENZYME: FOLDING GRP94 N-DOMAIN BOUND TO NEOCA CANIS LUPUS FAMILIARIS HSP90 GRP94 ENDOPLASMIC RETICULUM CHAPERONE INHIBITOR CINHIBITOR COMPLEX
Ref.: NECA DERIVATIVES EXPLOIT THE PARALOG-SPECIFIC PROPE THE SITE 3 SIDE POCKET OF GRP94, THE ENDOPLASMIC RE HSP90. J.BIOL.CHEM. V. 294 16010 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PGE A:401;
A:403;
Invalid;
Invalid;
none;
none;
submit data
150.173 C6 H14 O4 C(COC...
N5O A:404;
Valid;
none;
Kd = 9.1 uM
324.293 C12 H16 N6 O5 c1nc(...
PG4 A:402;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6CYI 1.76 Å NON-ENZYME: FOLDING GRP94 N-DOMAIN BOUND TO NEOCA CANIS LUPUS FAMILIARIS HSP90 GRP94 ENDOPLASMIC RETICULUM CHAPERONE INHIBITOR CINHIBITOR COMPLEX
Ref.: NECA DERIVATIVES EXPLOIT THE PARALOG-SPECIFIC PROPE THE SITE 3 SIDE POCKET OF GRP94, THE ENDOPLASMIC RE HSP90. J.BIOL.CHEM. V. 294 16010 2019
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 1QYE - CDY C10 H12 Cl N5 O2 c1nc2c(nc(....
2 6CYI Kd = 9.1 uM N5O C12 H16 N6 O5 c1nc(c2c(n....
3 1QY8 - RDI C18 H23 Cl O6 C[C@@H]1C[....
4 6D28 Kd = 200 nM NEC C12 H16 N6 O4 CCNC(=O)[C....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1TC0 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 1U2O - NEC C12 H16 N6 O4 CCNC(=O)[C....
3 1TC6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 1U0Z - RDC C18 H17 Cl O6 C[C@@H]1C[....
5 1TBW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 6ASQ - VC4 C22 H20 Cl N O4 COC(=O)c1c....
7 1YT0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 2EXL - GDM C29 H40 N2 O9 C[C@H]1C[C....
9 2GFD Kd = 0.52 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
10 1QYE - CDY C10 H12 Cl N5 O2 c1nc2c(nc(....
11 6CYI Kd = 9.1 uM N5O C12 H16 N6 O5 c1nc(c2c(n....
12 1QY8 - RDI C18 H23 Cl O6 C[C@@H]1C[....
13 6D28 Kd = 200 nM NEC C12 H16 N6 O4 CCNC(=O)[C....
50% Homology Family (279)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6GQU - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 1UY7 ic50 > 200 uM PU4 C17 H21 N5 O CCCCn1c(nc....
3 3B24 Kd = 0.042 mM B2J C6 H10 N4 S CCSc1nc(nc....
4 3EKR Ki = 0.03 uM PY9 C18 H19 N O3 Cc1ccccc1[....
5 5J9X Kd = 0.000000064 M 6GC C20 H21 F N4 O4 CCCCN(C)C(....
6 3R4N Ki = 0.13 uM FU5 C15 H15 Cl F3 N3 O Cc1cc(nc(n....
7 2YEG - XQG C6 H6 N4 S CSc1c2c([n....
8 3OWD - MEY C24 H18 Cl N3 O5 S c1ccc2c(c1....
9 5LNY Kd = 42 nM 70K C25 H29 N5 O4 CN(c1ccc(c....
10 3BMY ic50 = 0.03 uM CXZ C19 H20 Cl N3 O4 c1cc2c(cc1....
11 3VHD Kd = 0.52 nM VHE C19 H23 N5 O2 S Cc1cc(c2cc....
12 2XJJ Kd = 0.31 uM L81 C19 H20 N2 O2 CC1(CNc2c1....
13 2YE3 - VXX C9 H10 O4 COc1cc(ccc....
14 6GPH - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
15 6EL5 Kd = 0.000000064 M PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
16 1UY8 ic50 = 75 uM PU5 C17 H21 N5 O CCCCn1c(nc....
17 3T10 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
18 4CWR Ki = 0.005 uM HAJ C17 H12 F N5 O2 c1cc2c(c(c....
19 3EKO Ki = 0.2 uM PYU C11 H9 N O4 c1ccn(c1)C....
20 4XIP Ki = 235 nM 40W C18 H20 N2 O2 Cc1cn(c2c1....
21 1UYE ic50 > 200 uM PU9 C20 H22 Cl N5 O3 COc1cc(c(c....
22 4O07 Ki = 0.042 uM FGH C27 H35 N3 O2 CC(C)Cc1cc....
23 2JJC - LGA C4 H5 N3 c1cnc(nc1)....
24 2YI5 Kd = 39 nM YI5 C16 H13 Cl N2 O4 S COc1ccc(cc....
25 1UY9 ic50 = 15.3 uM PU6 C17 H19 N5 O2 CCCCn1c(nc....
26 6EI5 Kd = 3.83 nM B5Q C25 H23 N5 O CNCc1ccccc....
27 3OWB - BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
28 2YKB - YKB C23 H19 N5 O2 c1ccc2c(c1....
29 2QG2 Ki = 4 uM A91 C17 H15 N5 O2 Cc1cc(nc(n....
30 4B7P Kd = 0.346 nM 9UN C22 H22 N4 O7 CN1CCC(CC1....
31 4EFT ic50 = 85 uM EFT C16 H19 N3 O c1cc2c(cc1....
32 2WI6 ic50 = 0.23 uM ZZ6 C15 H12 Cl2 N4 O S CCNC(=O)c1....
33 2YEH - 2KU C9 H13 N5 O COCCCNc1c2....
34 6GR5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 4L94 - S46 C12 H16 N2 O2 CN1CCN(CC1....
36 6GPP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
37 2YKE - YKE C29 H19 N5 O c1cc(c2ccc....
38 4O04 Ki = 0.69 uM 2Q8 C21 H25 N3 O2 CC1(Cc2c(c....
39 2YE5 - 2A7 C7 H8 O3 COc1cc(cc(....
40 3FT5 ic50 = 15 uM MO8 C8 H11 N3 S Cc1c2c(nc(....
41 2XDU - LGA C4 H5 N3 c1cnc(nc1)....
42 2YEB - 2K4 C7 H6 N2 O c1cc2cn[nH....
43 3B26 Kd = 0.23 uM B2L C17 H15 N3 O Cc1cc(nc(n....
44 4XIQ Ki = 86 nM 40Y C20 H22 N2 O3 Cc1c2n(c3c....
45 3T0Z - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
46 6GQS - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
47 4L8Z ic50 = 18.7 uM RL1 C22 H17 Br N4 O3 c1ccc2c(c1....
48 2YK9 - YK9 C19 H11 N3 O c1ccc2c(c1....
49 6EYA Kd = 33 nM C4K C24 H21 N3 O4 Cc1cccc(c1....
50 5M4H - 7FX C14 H12 F3 N3 O3 c1cc(c(cc1....
51 4AWQ ic50 = 479 nM 592 C29 H32 N4 O3 Cc1c(cccc1....
52 2VCJ ic50 = 0.021 uM 2EQ C23 H24 Cl N3 O5 CCNC(=O)c1....
53 3RLR Ki = 0.03 uM 3RR C16 H12 Cl2 N4 O Cc1c(c2c(n....
54 2XDX Kd = 0.35 uM WOE C11 H10 Cl N3 O COc1ccccc1....
55 6ELO Kd = 0.000000064 M BAW C18 H17 F N2 O2 CCc1cc(c(c....
56 3HEK Ki = 5.4 nM BD0 C22 H24 Cl F2 N2 O3 c1cc(ccc1C....
57 2XHT Kd = 1.1 uM C0Y C15 H21 N O3 CC(C)(C)c1....
58 2YEE - 2EC C7 H9 N5 CCn1cnc2c1....
59 3K98 Ki < 1 nM 1RC C18 H17 Cl N2 O4 CCNC(=O)[C....
60 3INX ic50 = 0.022 uM JZC C24 H30 N2 O6 c1c(cc(c2c....
61 2WI3 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
62 3B27 Kd = 6.9 uM B2T C10 H9 Cl N4 S CSc1nc(nc(....
63 4BQG - 50Q C12 H8 Cl2 O3 c1cc(c(cc1....
64 1UYD ic50 > 200 uM PU8 C19 H24 Cl N5 O3 CCCCn1c(nc....
65 2FWZ ic50 = 50 nM H71 C18 H21 I N6 O2 S CC(C)NCCCn....
66 2BYI ic50 = 0.461 uM 2DD C17 H15 Cl N4 O5 S c1cc(ccc1C....
67 4XIT Ki = 41 nM 40Z C25 H26 Cl N3 O3 Cc1c2n(c3c....
68 3VHA Kd = 40 nM VHA C21 H21 N3 O2 S Cc1ccc2cc1....
69 6U98 Ki = 378 nM Q2D C25 H24 F I N6 O4 S2 c1cc(cc(c1....
70 5J8U Kd = 0.000000064 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
71 5J6N - 6FF C18 H19 F N4 O5 S CCCN(C)S(=....
72 5FNC Kd = 77 uM IEE C12 H13 Cl N4 Cc1ccc(cc1....
73 5J6M Kd = 0.000000064 M 6FJ C21 H17 F N4 O5 CN(Cc1ccco....
74 1UYG ic50 = 53.5 uM PU2 C14 H14 F N5 O2 COc1ccc(c(....
75 3D0B Kd = 0.29 uM SNX C22 H23 N3 O3 COCCNc1cc(....
76 2WI4 ic50 = 1.56 uM ZZ4 C16 H11 Cl2 N5 c1ccc(cc1)....
77 2YEJ - XQK C9 H9 N3 O3 Cc1c(c([nH....
78 4AWO ic50 = 24 nM 99B C29 H37 N5 O3 CC[C@@H](C....
79 1UYI ic50 = 4.1 uM PUZ C19 H20 F N5 O2 COc1ccc(c(....
80 1BYQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
81 1UY6 ic50 > 200 uM PU3 C19 H25 N5 O3 CCCCn1c(nc....
82 4CWF Ki = 32.4 uM H05 C12 H13 N5 CCCc1nc2cc....
83 4W7T ic50 = 0.9 uM 3JC C15 H15 N3 O Cc1c2c(nc(....
84 2XJX Kd = 0.71 nM XJX C24 H31 N3 O3 CC(C)c1cc(....
85 4AWP ic50 = 81 nM 99A C30 H33 N5 O3 Cc1cc(c(cc....
86 2XJG Kd = 0.015 uM XJG C19 H21 N O3 CC(C)c1cc(....
87 4CWT Ki = 0.179 uM IK9 C19 H17 F N6 O3 c1cc2c(cc1....
88 6CYG Kd = 68 uM N5O C12 H16 N6 O5 c1nc(c2c(n....
89 4O09 Ki = 0.02 uM 2R6 C24 H30 N2 O2 Cc1cn(c2c1....
90 2BT0 ic50 = 5.7 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
91 2QG0 Ki = 1.9 uM A94 C17 H19 N5 O4 S Cc1cc(nc(n....
92 2XK2 Kd = 10 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
93 6HHR - G5E C14 H10 F N3 O2 S c1ccc(c(c1....
94 3R91 ic50 = 0.092 uM 06H C25 H32 N4 O3 Cc1c2n(c3c....
95 2CCS ic50 = 2 uM 4BH C13 H15 Cl N4 O2 c1c(c(cc(c....
96 2YKJ - YKJ C25 H18 N6 O c1ccc2c(c1....
97 6OLX Kd = 4.15 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
98 6GPY - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
99 5OCI Kd = 9 nM 9R8 C27 H28 N4 O3 Cc1cccc(c1....
100 4FCP - 42C C7 H9 N5 CN(C)c1c2c....
101 5J2X Kd = 0.000000064 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
102 3WHA Kd = 0.48 nM WHA C19 H18 Cl N5 O2 S c1cc2c3c(c....
103 6GR3 - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
104 6EY8 Kd = 1.55 uM C4T C23 H20 Cl N3 O2 CN(Cc1ccc(....
105 2YEA - 2A9 C8 H10 O3 COc1ccc(cc....
106 2YI7 Kd = 4.8 nM BZ8 C16 H13 Cl N2 O3 S CCOc1ccc(c....
107 2YE2 - XQI C9 H10 O4 COC(=O)Cc1....
108 6F1N Kd = 0.000000064 M C8W C20 H19 N5 O5 S COc1ccc(cc....
109 4CWO Ki = 6.1 uM T62 C16 H13 N5 O2 c1ccc2c(c1....
110 5J8M Kd = 0.000000064 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
111 4U93 ic50 = 0.013 uM 990 C20 H18 F N5 O2 Cc1c2c(nc(....
112 4CWS Ki = 0.012 uM G3R C19 H18 N6 O3 c1cc2c(cc1....
113 2BYH ic50 = 0.258 uM 2D7 C18 H14 Cl N3 O4 CC(=O)c1cc....
114 4EGI ic50 = 150 uM B2J C6 H10 N4 S CCSc1nc(nc....
115 1OSF - KOS C32 H48 N4 O8 C[C@H]1C[C....
116 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1[....
117 2YED - ADE C5 H5 N5 c1[nH]c2c(....
118 6CEO - D57 C22 H22 N2 O6 COC(=O)c1c....
119 2YKC - YKC C25 H17 N5 O c1ccc2c(c1....
120 6GPT - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
121 5VYY Kd = 0.62 uM 9QY C20 H19 Cl N2 O4 COC(=O)c1c....
122 2WI2 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
123 6GPF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
124 2YE7 - 2GA C8 H10 N4 S3 Cc1c(c(n[n....
125 1UYF ic50 = 30 uM PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
126 3VHC Kd = 1.3 nM VHC C22 H22 N4 O2 S Cc1cc(c2cc....
127 2YK2 - YJX C18 H14 N4 O c1ccc2c(c1....
128 5J64 Kd = 0.000000064 M 6G7 C14 H10 F N3 O3 c1ccc(c(c1....
129 2XHR Kd = 0.0048 uM C0P C16 H17 Cl3 N4 O2 c1c(c(cc(c....
130 3R92 ic50 = 0.883 uM 06J C26 H34 N4 O2 Cc1c2n(c3c....
131 2CCT ic50 = 6.3 uM 2E1 C16 H20 Cl N5 O3 CCNC(=O)c1....
132 4XIR Ki = 115 nM 40X C23 H27 Cl N2 O3 CCC[C@H]1C....
133 4CWN Ki = 2.6 uM 6LV C18 H17 N5 O2 COc1cc(cc(....
134 1YET - GDM C29 H40 N2 O9 C[C@H]1C[C....
135 3QDD Ki = 1.7 nM 94M C14 H15 Cl N6 O Cc1cnc(c(c....
136 6GPO - CMP C10 H12 N5 O6 P c1nc(c2c(n....
137 2H55 - DZ8 C19 H22 F I N6 O2 CC(C)NCCCn....
138 1UYK ic50 = 17.1 uM PUX C17 H18 F N5 O2 CCCCn1c(nc....
139 2XDS - MT0 C9 H7 Cl N2 Cc1c2ccccc....
140 2WI1 ic50 > 4000 uM ZZ2 C8 H13 N3 O2 Cc1cc(nc(n....
141 4FCR Kd = 0.4 nM 0TM C19 H18 Cl N5 O3 S CN(C)C(=O)....
142 5FNF Kd = 700 uM TQL C12 H10 N2 O3 c1cc(cnc1)....
143 5J27 Kd = 0.000000064 M 6FF C18 H19 F N4 O5 S CCCN(C)S(=....
144 2YEC - XQ0 C8 H8 N2 O Cc1c2ccc(c....
145 4CWQ Ki = 0.088 uM W2D C17 H14 N6 O4 S c1cc2c(cc1....
146 2YE4 - 2FY C9 H10 O3 CCC(=O)c1c....
147 2BSM ic50 = 1.5 uM BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
148 2YKI Kd = 0.35 nM YKI C27 H18 N6 O c1ccc2c(c1....
149 3RLQ Ki = 0.04 uM 3RQ C15 H10 Cl2 N4 O Cc1nc(c2c(....
150 3MNR - SD1 C27 H31 N3 O5 Cc1cc2c(n1....
151 3K99 Ki = 60 nM PFT C15 H13 N O3 c1ccc2c(c1....
152 5LNZ - 70Z C25 H31 N5 O4 CCCCN(C)C(....
153 5J20 Kd = 0.000000064 M 6FJ C21 H17 F N4 O5 CN(Cc1ccco....
154 6GQR - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
155 6U9A Ki = 164 nM Q2A C25 H24 F I N6 O4 S2 c1cc(cc(c1....
156 2YEF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
157 3B28 Kd = 0.0034 uM B2X C16 H13 Cl N4 O S CSc1nc(nc(....
158 3R4P Ki = 0.011 uM FU7 C21 H21 Cl2 F2 N7 O2 CC(CNC(=O)....
159 4NH8 Ki = 3 nM 2LC C22 H26 F N3 O3 Cc1cn(c2c1....
160 6ELN Kd = 0.000000064 M P4A C17 H16 N2 O3 Cc1c(c(n[n....
161 2XDK Kd = 250 uM XDK C9 H8 N4 c1cc(cnc1)....
162 2VCI ic50 = 0.021 uM 2GJ C26 H31 N3 O5 CCNC(=O)c1....
163 6CYH Kd = 708 uM N5A C12 H17 N7 O4 c1nc(c2c(n....
164 5M4E - 7F9 C18 H20 N2 O5 CCNC(=O)CN....
165 3QTF ic50 = 0.11 uM 05S C24 H32 N4 O2 Cc1c2n(c3c....
166 6EYB Kd = 4.22 uM C3Z C23 H18 N4 O c1ccc(cc1)....
167 2WI5 ic50 = 0.9 uM ZZ5 C17 H15 N5 O2 S CCOc1ccc(c....
168 2XAB Kd = 0.54 nM VHD C18 H19 N O3 CC(C)c1cc(....
169 2UWD Kd = 4.5 nM 2GG C19 H17 Cl N2 O5 CCNC(=O)c1....
170 1UYH ic50 = 14.3 uM PU0 C18 H22 F N5 O2 CCCCn1c(nc....
171 6GP8 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
172 2XDL Kd = 790 uM 2DL C12 H17 N O3 CCN(CC)C(=....
173 5J82 Kd = 0.000000064 M 6GV C18 H19 F N4 O5 S CC(C)N(C)S....
174 4L91 - X29 C12 H7 Br Cl N3 O2 c1cc2nnc(n....
175 6GR1 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
176 6GQ6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
177 3RKZ ic50 = 0.083 uM 06T C28 H39 N5 O3 Cc1c2n(c3c....
178 5LO0 - 70N C28 H26 F2 N6 O3 S CN1CCN(CC1....
179 4EEH ic50 = 45 uM HH6 C13 H10 N2 O2 c1cc(ccc1c....
180 2YE8 - 2D3 C9 H9 N3 O3 Cc1c(c(n[n....
181 2YI6 - 6QM C18 H18 N2 O3 S CCc1cc(c(c....
182 2YJX - YJX C18 H14 N4 O c1ccc2c(c1....
183 4CWP Ki = 0.17 uM TV2 C17 H13 N5 O2 c1ccc2c(c1....
184 4NH7 Ki = 4 nM E0G C23 H27 F3 N4 O3 CC1(Cc2c(c....
185 6EY9 Kd = 1.24 uM C4N C24 H22 Cl N3 O2 Cc1cccc(c1....
186 4EFU ic50 = 0.25 uM EFU C24 H23 N3 O2 Cc1cccc(c1....
187 5NYH Kd = 18.7 nM 9EK C24 H27 N5 O4 CN(c1ccc(c....
188 2YJW - YJW C16 H13 N O3 Cc1c(c(no1....
189 4O05 Ki = 0.037 uM 2Q9 C26 H34 N4 O2 CC(C)Nc1cc....
190 3B25 Kd = 0.86 uM B2K C12 H13 N3 O2 S Cc1ccc(cc1....
191 3OW6 - MEX C13 H10 N2 O3 c1ccc2c(c1....
192 3FT8 ic50 = 0.03 uM MOJ C20 H18 F N5 O Cc1c2c(nc(....
193 4EGH ic50 = 550 uM 0OY C11 H13 N O3 c1cc(ccc1C....
194 5ZR3 ic50 = 98 nM 9J0 C24 H24 N8 O Cc1cc(ccc1....
195 3INW ic50 = 0.039 uM JZB C24 H29 Cl N2 O6 c1c(c2c(c(....
196 3HHU ic50 = 41 nM 819 C21 H24 N4 O4 S CCOC(=O)NC....
197 6GPR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
198 6N8X Kd = 2 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
199 4BQJ - XKL C18 H15 N3 O7 CCNC(=O)c1....
200 4O0B Ki = 0.005 uM 2QA C25 H30 N2 O2 Cc1cn(c2c1....
201 4JQL ic50 = 1 uM VJ6 C28 H41 N3 O9 C[C@H]1/C=....
202 1UYC ic50 = 41 uM PU7 C18 H23 N5 O2 CCCCn1c(nc....
203 2YE9 - 2D4 C20 H15 N O4 S2 c1ccc2c(c1....
204 2FWY ic50 = 200 nM H64 C18 H21 Br N6 O2 S CC(C)NCCCn....
205 3R4M Ki = 1.2 uM WOE C11 H10 Cl N3 O COc1ccccc1....
206 6ELP Kd = 0.000000064 M BA8 C22 H18 Cl N3 O2 c1ccc(c(c1....
207 5J86 Kd = 0.000000064 M 6GW C22 H20 N4 O4 S Cc1ccccc1N....
208 4EGK Kd = 19 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
209 5FND Kd = 320 uM IQ5 C10 H11 N3 O S Cc1cc2c(cc....
210 3BM9 ic50 = 0.19 uM BXZ C13 H8 Br N O4 c1cc2c(cc1....
211 4FCQ Kd = 0.156 uM 2N6 C16 H14 N4 S Cc1ccc(c(c....
212 5GGZ ic50 = 0.056 uM 6TN C19 H23 N3 O4 CCOc1ncc2c....
213 1TC0 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
214 1U2O - NEC C12 H16 N6 O4 CCNC(=O)[C....
215 1TC6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
216 1U0Z - RDC C18 H17 Cl O6 C[C@@H]1C[....
217 1TBW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
218 6ASQ - VC4 C22 H20 Cl N O4 COC(=O)c1c....
219 1YT0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
220 2EXL - GDM C29 H40 N2 O9 C[C@H]1C[C....
221 2GFD Kd = 0.52 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
222 2YI0 Kd = 7.5 nM YI0 C15 H11 Cl N2 O3 S COc1ccc(cc....
223 2QFO Kd = 20 uM A13 C6 H6 F3 N3 Cc1cc(nc(n....
224 2WI7 ic50 = 0.058 uM 2KL C21 H23 Cl2 N5 O2 S CCNC(=O)c1....
225 2YEI - XQK C9 H9 N3 O3 Cc1c(c([nH....
226 5J6L Kd = 0.000000064 M 6GC C20 H21 F N4 O4 CCCCN(C)C(....
227 5ODX Kd = 195 nM 9RZ C26 H31 N5 O5 CN(c1ccc(c....
228 3RLP Kd = 0.084 uM 3RP C12 H11 Cl2 N3 O Cc1cc(nc(n....
229 2IOR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
230 4XDM - GDM C29 H40 N2 O9 C[C@H]1C[C....
231 4XC0 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
232 4XCJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
233 4XCL - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
234 4XD8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
235 1QYE - CDY C10 H12 Cl N5 O2 c1nc2c(nc(....
236 6CYI Kd = 9.1 uM N5O C12 H16 N6 O5 c1nc(c2c(n....
237 1QY8 - RDI C18 H23 Cl O6 C[C@@H]1C[....
238 6D28 Kd = 200 nM NEC C12 H16 N6 O4 CCNC(=O)[C....
239 6N8Y Kd = 4.2 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
240 3NMQ - 7PP C21 H24 Cl N5 O2 Cc1cnc(c(c....
241 5UCJ Kd = 0.44 uM KU3 C19 H17 F N2 O3 CC(C)c1cc(....
242 1UYM - PU3 C19 H25 N5 O3 CCCCn1c(nc....
243 5UC4 Kd = 0.35 uM 83S C19 H19 N O3 CC(C)c1cc(....
244 2BRC ic50 = 7.1 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
245 4CE3 - L4V C18 H22 Cl N O4 CN1CCC/C=C....
246 2VW5 Kd = 3 nM BC6 C28 H42 N2 O6 C[C@H]1CCC....
247 4ASA - 59C C32 H45 N3 O8 C[C@H]1C[C....
248 1BGQ Kd = 2.7 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
249 2XX2 - 13C C17 H20 Cl N O4 c1c(c2c(c(....
250 2WEP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
251 2WER Kd = 90 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
252 2YGA Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
253 2FXS Kd = 0.87 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
254 2XX4 - 13I C20 H26 Cl N O6 CCO[C@H]([....
255 1AM1 Kd = 132 mM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
256 2XD6 ic50 = 0.65 uM XD6 C18 H19 Cl O6 c1c(c2c(c(....
257 2CGF Kd = 0.39 uM P2N C17 H19 Cl O5 c1c(c2c(c(....
258 1AMW Kd = 29 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
259 4ASG - 814 C35 H44 N2 O9 C[C@H]1C[C....
260 1A4H - GDM C29 H40 N2 O9 C[C@H]1C[C....
261 4CE2 - BO5 C19 H24 Cl N O4 CN1CC/C=C/....
262 2BRE ic50 < 1 uM KJ2 C18 H18 Cl N3 O3 c1cc(ccc1c....
263 2IWX Kd = 0.21 uM M1S C18 H21 Cl O5 c1c(c2c(c(....
264 2XX5 - 13N C25 H27 Cl N2 O5 c1ccc(cc1)....
265 2YGF Kd ~ 10 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
266 2VWC Kd = 0.24 uM BC2 C30 H42 N2 O8 C[C@H]1C[C....
267 4CE1 - 7FK C20 H26 Cl N O4 CN1CC/C=C/....
268 2WEQ Kd = 1.27 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
269 2YGE Kd = 8.62 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
270 6CJS - 2GJ C26 H31 N3 O5 CCNC(=O)c1....
271 6CJL - RDC C18 H17 Cl O6 C[C@@H]1C[....
272 6CJR - E0G C23 H27 F3 N4 O3 CC1(Cc2c(c....
273 6CJJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
274 3K60 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
275 7C04 ic50 = 1.983 uM FEU C14 H11 Cl F3 N5 O COc1cc(ccc....
276 5F5R - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
277 1YC3 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
278 1YC4 Kd = 0.28 uM 43P C14 H14 N4 O2 CCc1cc(c(c....
279 1YC1 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: N5O; Similar ligands found: 204
No: Ligand ECFP6 Tc MDL keys Tc
1 N5O 1 1
2 N5A 0.850746 0.96875
3 NEC 0.794118 0.893939
4 NWQ 0.735294 0.833333
5 NWW 0.707692 0.859375
6 NX8 0.683544 0.873239
7 NWZ 0.625 0.859155
8 6RE 0.551282 0.847222
9 RAB 0.542857 0.893939
10 ADN 0.542857 0.893939
11 ARX 0.542857 0.84
12 XYA 0.542857 0.893939
13 5CD 0.541667 0.823529
14 J7C 0.5375 0.859155
15 5AD 0.536232 0.815385
16 5N5 0.527778 0.893939
17 A3G 0.525 0.954545
18 A4D 0.520548 0.865672
19 DTA 0.513158 0.777778
20 3DH 0.512821 0.788732
21 GJV 0.512195 0.835616
22 SFB 0.509615 0.704545
23 Y3J 0.506849 0.791045
24 A3T 0.5 0.895522
25 EP4 0.5 0.791667
26 A3S 0.494118 0.939394
27 M2T 0.493506 0.746667
28 MTA 0.487179 0.788732
29 A03 0.483051 0.818182
30 A02 0.483051 0.84
31 KG4 0.482759 0.766234
32 5X8 0.482759 0.855072
33 A 0.481481 0.76
34 AMP 0.481481 0.76
35 LMS 0.481481 0.670588
36 S7M 0.478261 0.789474
37 SON 0.476744 0.75641
38 OVE 0.47561 0.753247
39 AMP MG 0.47561 0.77027
40 CA0 0.471264 0.766234
41 DSH 0.46988 0.859155
42 3AM 0.469136 0.77027
43 SAH 0.466667 0.857143
44 G5A 0.466667 0.729412
45 SFG 0.465909 0.867647
46 7D7 0.465753 0.808824
47 B4P 0.465116 0.763158
48 5AS 0.465116 0.670455
49 AP5 0.465116 0.763158
50 ADP 0.465116 0.763158
51 A2D 0.464286 0.763158
52 45A 0.464286 0.74026
53 ABM 0.464286 0.74026
54 A3N 0.464286 0.855072
55 QXG 0.463918 0.705882
56 ZAS 0.463415 0.805556
57 ANP 0.461538 0.74359
58 3AD 0.460526 0.878788
59 AN2 0.45977 0.753247
60 S4M 0.458824 0.782051
61 SRA 0.457831 0.721519
62 2AM 0.45679 0.783784
63 8LE 0.456522 0.725
64 V2G 0.456522 0.772152
65 SA8 0.455556 0.835616
66 AU1 0.454545 0.74359
67 MHZ 0.454545 0.772152
68 AP2 0.453488 0.75641
69 MAO 0.453488 0.772152
70 A12 0.453488 0.75641
71 BA3 0.453488 0.763158
72 TSB 0.452632 0.686047
73 8X1 0.452632 0.724138
74 5CA 0.452632 0.729412
75 AOC 0.452381 0.814286
76 A5A 0.451613 0.674419
77 SAI 0.450549 0.84507
78 ATP 0.449438 0.763158
79 HEJ 0.449438 0.763158
80 QXP 0.447917 0.714286
81 SMM 0.446809 0.759494
82 SSA 0.446809 0.729412
83 CC5 0.445946 0.863636
84 SAM 0.445652 0.789474
85 GAP 0.445652 0.789474
86 AQP 0.444444 0.763158
87 5FA 0.444444 0.763158
88 APC 0.444444 0.75641
89 0UM 0.443299 0.849315
90 AT4 0.443182 0.734177
91 ADP BEF 0.443182 0.76
92 ADP MG 0.443182 0.76
93 A7D 0.443182 0.869565
94 54H 0.442105 0.659091
95 VMS 0.442105 0.659091
96 52H 0.442105 0.651685
97 5AL 0.44086 0.753247
98 EEM 0.44086 0.789474
99 APC MG 0.43956 0.74026
100 M33 0.438202 0.753247
101 ADX 0.438202 0.690476
102 QA7 0.4375 0.725
103 KY2 0.4375 0.813333
104 53H 0.4375 0.651685
105 D3Y 0.4375 0.911765
106 KYE 0.436893 0.815789
107 A3P 0.436782 0.736842
108 2BA 0.436782 0.733333
109 CMP 0.436782 0.743243
110 ACP 0.433333 0.766234
111 50T 0.433333 0.753247
112 2VA 0.433333 0.869565
113 9ZA 0.43299 0.716049
114 GEK 0.43299 0.821918
115 9ZD 0.43299 0.716049
116 8LH 0.431579 0.75641
117 SRP 0.431579 0.802632
118 V47 0.431579 0.826087
119 5F1 0.43038 0.797101
120 ACQ 0.430108 0.766234
121 T99 0.430108 0.734177
122 TAT 0.430108 0.734177
123 R2V 0.43 0.714286
124 P5A 0.43 0.715909
125 KYB 0.428571 0.813333
126 NSS 0.428571 0.709302
127 PRX 0.428571 0.74359
128 AR6 0.428571 0.763158
129 SP1 0.428571 0.696203
130 UHB 0.428571 0.863014
131 DSZ 0.428571 0.709302
132 LSS 0.428571 0.674157
133 APR 0.428571 0.763158
134 RP1 0.428571 0.696203
135 7D5 0.426829 0.705128
136 SXZ 0.425743 0.789474
137 AHX 0.424242 0.794872
138 NVA LMS 0.424242 0.685393
139 DLL 0.424242 0.753247
140 62X 0.424242 0.782051
141 ADP PO3 0.423913 0.76
142 AD9 0.423913 0.74359
143 ATP MG 0.423913 0.76
144 A5D 0.423913 0.777778
145 PAP 0.423913 0.75
146 ADV 0.423913 0.75641
147 RBY 0.423913 0.75641
148 NVA 2AD 0.423913 0.9
149 AGS 0.423913 0.725
150 3L1 0.423077 0.867647
151 3D1 0.423077 0.867647
152 DAL AMP 0.42268 0.753247
153 MAP 0.42268 0.725
154 8LQ 0.42268 0.75641
155 ANP MG 0.421053 0.730769
156 K15 0.42 0.802632
157 SO8 0.419355 0.857143
158 BEF ADP 0.419355 0.74026
159 VRT 0.419355 0.913043
160 8QN 0.418367 0.753247
161 OOB 0.418367 0.753247
162 H1Q 0.417582 0.75
163 6YZ 0.416667 0.766234
164 J4G 0.415842 0.792208
165 WAQ 0.415842 0.759494
166 GSU 0.415842 0.709302
167 KAA 0.415842 0.724138
168 3NZ 0.415842 0.873239
169 NOC 0.415584 0.833333
170 KL2 0.414634 0.756757
171 AMO 0.414141 0.802632
172 4AD 0.414141 0.792208
173 PAJ 0.414141 0.740741
174 2A5 0.413043 0.766234
175 QQY 0.411765 0.736842
176 NB8 0.411765 0.772152
177 ACK 0.411765 0.777778
178 TXA 0.411765 0.75641
179 ARG AMP 0.411215 0.777778
180 AAT 0.410526 0.835616
181 00A 0.41 0.716049
182 B1U 0.409524 0.617021
183 HY8 0.409091 0.888889
184 7D3 0.409091 0.708861
185 KXW 0.407407 0.861111
186 ALF ADP 0.40625 0.703704
187 VO4 ADP 0.40625 0.721519
188 ATF 0.40625 0.734177
189 OAD 0.405941 0.766234
190 LEU LMS 0.405941 0.681818
191 3UK 0.405941 0.74359
192 A2P 0.404494 0.746667
193 25A 0.40404 0.74026
194 S8M 0.40404 0.797297
195 9SN 0.403846 0.707317
196 HZ2 0.40367 0.888889
197 PR8 0.401961 0.797468
198 B5V 0.401961 0.734177
199 LAD 0.401961 0.807692
200 QQX 0.4 0.727273
201 8PZ 0.4 0.709302
202 YLP 0.4 0.768293
203 A3R 0.4 0.805195
204 U4Y 0.4 0.821918
Similar Ligands (3D)
Ligand no: 1; Ligand: N5O; Similar ligands found: 96
No: Ligand Similarity coefficient
1 8OP 0.9438
2 IMP 0.9431
3 FMP 0.9383
4 5GP 0.9319
5 G 0.9301
6 6MA 0.9265
7 8BR 0.9243
8 DGP 0.9227
9 DI 0.9203
10 D5M 0.9200
11 DA 0.9200
12 EO7 0.9189
13 8GM 0.9179
14 6MZ 0.9170
15 FNU 0.9155
16 BMP 0.9145
17 XMP 0.9131
18 71V 0.9119
19 NIA 0.9117
20 C2R 0.9109
21 AMZ 0.9109
22 TKW 0.9108
23 U 0.9106
24 PFU 0.9103
25 AS 0.9091
26 UP6 0.9088
27 C 0.9084
28 IRP 0.9071
29 U5P 0.9067
30 8OG 0.9059
31 IMU 0.9046
32 NUP 0.9042
33 6CG 0.9029
34 C5P 0.9019
35 BMQ 0.9017
36 5FU 0.9016
37 TMP 0.9014
38 DBM 0.8999
39 5CM 0.8998
40 JLN 0.8985
41 DG 0.8980
42 FAI 0.8978
43 UMP 0.8973
44 G7M 0.8972
45 CNU 0.8968
46 93A 0.8958
47 S5P 0.8922
48 UFP 0.8920
49 U6M 0.8919
50 6OG 0.8917
51 CH 0.8891
52 MCF 0.8889
53 5IU 0.8881
54 FMC 0.8880
55 16B 0.8871
56 NCN 0.8867
57 U4S 0.8856
58 FDM 0.8852
59 H2U 0.8846
60 5BU 0.8843
61 GMP 0.8842
62 FN5 0.8841
63 NMN 0.8840
64 6CN 0.8826
65 DU 0.8825
66 NYM 0.8818
67 DCM 0.8815
68 NOS 0.8813
69 MZP 0.8789
70 QBT 0.8773
71 AD3 0.8766
72 2DT 0.8759
73 PSU 0.8758
74 T3S 0.8744
75 GDP 0.8734
76 5ID 0.8729
77 U3S 0.8728
78 TBN 0.8711
79 1DA 0.8686
80 U2S 0.8682
81 U1S 0.8678
82 5FD 0.8670
83 CAR 0.8670
84 CFE 0.8646
85 DC 0.8646
86 3BH 0.8644
87 PRH 0.8628
88 4X2 0.8612
89 FTU 0.8600
90 5HU 0.8599
91 HPR 0.8592
92 6MD 0.8583
93 5HM 0.8583
94 MTP 0.8581
95 EKH 0.8575
96 6AU 0.8507
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6CYI; Ligand: N5O; 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: 6cyi.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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