Receptor
PDB id Resolution Class Description Source Keywords
1TBW 2.15 Å NON-ENZYME: FOLDING LIGAND INDUCED CONFORMATIONAL SHIFT IN THE N-TERMINAL DOMAIN OPEN CONFORMATION CANIS LUPUS FAMILIARIS GRP94 HSP90 AMP BERGRAT CHAPERONE ENDOPLASMIC RETICULUM
Ref.: LIGAND-INDUCED CONFORMATIONAL SHIFT IN THE N-TERMIN OF GRP94, AN HSP90 CHAPERONE. J.BIOL.CHEM. V. 279 46162 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AMP A:301;
B:601;
Valid;
Valid;
none;
none;
submit data
347.221 C10 H14 N5 O7 P c1nc(...
MG A:501;
B:802;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
PG4 A:401;
A:403;
B:402;
B:701;
B:702;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
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
2GFD 2.3 Å NON-ENZYME: FOLDING GRP94 IN COMPLEX WITH THE NOVEL HSP90 INHIBITOR RADAMIDE CANIS LUPUS FAMILIARIS GRP94 HSP82 HSP90 HTPG CHAPERONE LIGAND RADICICOL GELDANAMYCIN RADESTER RADAMIDE
Ref.: DIFFERENT POSES FOR LIGAND AND CHAPERONE IN INHIBIT HSP90 AND GRP94: IMPLICATIONS FOR PARALOG-SPECIFIC DESIGN. J.MOL.BIOL. V. 388 1033 2009
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 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....
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: AMP; Similar ligands found: 456
No: Ligand ECFP6 Tc MDL keys Tc
1 AMP 1 1
2 A 1 1
3 45A 0.833333 0.943662
4 ABM 0.833333 0.943662
5 A2D 0.833333 0.943662
6 AMP MG 0.830769 0.956522
7 ADP 0.823529 0.971429
8 BA3 0.808824 0.943662
9 AP2 0.808824 0.931507
10 A12 0.808824 0.931507
11 SRA 0.80303 0.944444
12 AP5 0.797101 0.943662
13 B4P 0.797101 0.943662
14 HEJ 0.788732 0.971429
15 ATP 0.788732 0.971429
16 AN2 0.785714 0.957747
17 AT4 0.785714 0.931507
18 APC 0.777778 0.931507
19 5FA 0.777778 0.971429
20 AQP 0.777778 0.971429
21 AU1 0.774648 0.944444
22 CA0 0.774648 0.917808
23 ADX 0.774648 0.848101
24 M33 0.774648 0.930556
25 KG4 0.763889 0.917808
26 ACP 0.763889 0.944444
27 50T 0.763889 0.957747
28 ADP BEF 0.760563 0.942857
29 ADP MG 0.760563 0.942857
30 25A 0.75641 0.971429
31 APR 0.753425 0.943662
32 AR6 0.753425 0.943662
33 PRX 0.753425 0.917808
34 TAT 0.746667 0.931507
35 T99 0.746667 0.931507
36 ACQ 0.746667 0.944444
37 AGS 0.743243 0.918919
38 RBY 0.743243 0.905405
39 ADV 0.743243 0.905405
40 AD9 0.743243 0.944444
41 ANP 0.723684 0.944444
42 APC MG 0.72 0.916667
43 ATP MG 0.72 0.942857
44 ADP PO3 0.72 0.942857
45 6YZ 0.717949 0.944444
46 5AL 0.714286 0.930556
47 V2G 0.714286 0.894737
48 8LE 0.714286 0.893333
49 SON 0.712329 0.931507
50 BEF ADP 0.710526 0.916667
51 LMS 0.710145 0.825
52 ADN 0.709677 0.842857
53 RAB 0.709677 0.842857
54 XYA 0.709677 0.842857
55 HQG 0.708861 0.957747
56 ATF 0.705128 0.931507
57 GAP 0.701299 0.891892
58 A22 0.7 0.957747
59 8LH 0.696203 0.905405
60 SRP 0.696203 0.905405
61 7D5 0.691176 0.902778
62 A2P 0.684932 0.956522
63 A3P 0.684932 0.971014
64 ALF ADP 0.683544 0.868421
65 ANP MG 0.683544 0.930556
66 VO4 ADP 0.683544 0.944444
67 ADQ 0.682927 0.917808
68 MAP 0.679012 0.918919
69 QA7 0.679012 0.893333
70 8LQ 0.679012 0.905405
71 5SV 0.670732 0.87013
72 OZV 0.670732 0.943662
73 9ZA 0.670732 0.906667
74 9ZD 0.670732 0.906667
75 OOB 0.670732 0.930556
76 8QN 0.670732 0.930556
77 PTJ 0.670588 0.894737
78 AOC 0.666667 0.84507
79 A1R 0.662651 0.881579
80 A3R 0.662651 0.881579
81 AMO 0.662651 0.905405
82 PAJ 0.662651 0.858974
83 4AD 0.662651 0.893333
84 5N5 0.661538 0.816901
85 DAL AMP 0.658537 0.90411
86 IMO 0.657534 0.928571
87 DLL 0.654762 0.930556
88 00A 0.654762 0.881579
89 AHX 0.654762 0.87013
90 JNT 0.654762 0.917808
91 5AS 0.653333 0.776471
92 A4D 0.651515 0.816901
93 5CD 0.651515 0.828571
94 6MZ 0.648649 0.957143
95 ADP BMA 0.647059 0.891892
96 3UK 0.647059 0.917808
97 OAD 0.647059 0.917808
98 9X8 0.647059 0.893333
99 25L 0.643678 0.957747
100 PR8 0.639535 0.848101
101 WAQ 0.639535 0.881579
102 LAD 0.639535 0.858974
103 B5V 0.639535 0.905405
104 DTA 0.637681 0.808219
105 V3L 0.6375 0.971429
106 3DH 0.633803 0.794521
107 3OD 0.632184 0.917808
108 FYA 0.632184 0.930556
109 BIS 0.632184 0.906667
110 TXA 0.632184 0.905405
111 1ZZ 0.632184 0.8375
112 ME8 0.632184 0.8375
113 NB8 0.632184 0.87013
114 MTA 0.628571 0.794521
115 3AM 0.625 0.956522
116 EP4 0.623188 0.773333
117 9SN 0.617977 0.87013
118 M2T 0.614286 0.753247
119 JB6 0.613636 0.881579
120 KMQ 0.611111 0.905405
121 FA5 0.611111 0.905405
122 B5Y 0.611111 0.893333
123 B5M 0.611111 0.893333
124 H1Q 0.607595 0.929577
125 MYR AMP 0.606742 0.814815
126 G5A 0.604938 0.776471
127 XAH 0.604396 0.8375
128 4UV 0.597826 0.893333
129 71V 0.597403 0.906667
130 ATP A 0.593407 0.929577
131 ATP A A A 0.593407 0.929577
132 PAP 0.592593 0.957143
133 G3A 0.591398 0.894737
134 2AM 0.589041 0.942857
135 5X8 0.5875 0.783784
136 6RE 0.586667 0.779221
137 6C6 0.585366 0.905405
138 G5P 0.585106 0.894737
139 AFH 0.585106 0.858974
140 4UU 0.585106 0.893333
141 GA7 0.585106 0.905405
142 7D3 0.584416 0.878378
143 A5A 0.583333 0.804878
144 TSB 0.581395 0.795181
145 AMP DBH 0.580645 0.891892
146 2A5 0.580247 0.891892
147 TAD 0.578947 0.858974
148 GTA 0.578947 0.860759
149 DQV 0.578947 0.930556
150 DSH 0.578947 0.74359
151 6IA 0.578313 0.858974
152 SSA 0.576471 0.776471
153 AMZ 0.575342 0.888889
154 C2R 0.575342 0.876712
155 7D4 0.575 0.878378
156 PGS 0.575 0.857143
157 ZAS 0.573333 0.786667
158 ATR 0.573171 0.942857
159 LAQ 0.572917 0.8375
160 AAM 0.571429 1
161 PPS 0.571429 0.848101
162 A3N 0.571429 0.783784
163 J7C 0.571429 0.789474
164 AIR 0.571429 0.927536
165 52H 0.569767 0.776471
166 54H 0.569767 0.785714
167 VMS 0.569767 0.785714
168 7MD 0.568421 0.8375
169 ARG AMP 0.568421 0.82716
170 AR6 AR6 0.568421 0.916667
171 YLP 0.56701 0.817073
172 48N 0.56701 0.87013
173 OVE 0.565789 0.90411
174 UPA 0.565657 0.881579
175 2SA 0.564706 0.905405
176 S4M 0.564103 0.682353
177 5CA 0.563218 0.776471
178 53H 0.563218 0.776471
179 8X1 0.563218 0.75
180 6V0 0.561224 0.87013
181 NAX 0.561224 0.848101
182 4UW 0.561224 0.858974
183 TXD 0.561224 0.881579
184 UP5 0.561224 0.893333
185 NAI 0.561224 0.881579
186 DND 0.561224 0.905405
187 NIA 0.56 0.820513
188 D5M 0.558442 0.902778
189 DA 0.558442 0.902778
190 NWW 0.557143 0.757143
191 MAO 0.556962 0.777778
192 AHZ 0.556701 0.814815
193 TXE 0.555556 0.881579
194 TYM 0.555556 0.905405
195 ITT 0.555556 0.915493
196 OMR 0.555556 0.82716
197 5AD 0.552239 0.768116
198 A2R 0.551724 0.957747
199 LPA AMP 0.55102 0.814815
200 DSZ 0.550562 0.776471
201 NSS 0.550562 0.776471
202 LSS 0.550562 0.758621
203 YLC 0.55 0.8375
204 L3W 0.55 0.905405
205 YLB 0.55 0.817073
206 AP0 0.55 0.87013
207 4TC 0.55 0.87013
208 P5A 0.549451 0.741573
209 J4G 0.549451 0.918919
210 139 0.54902 0.848101
211 O02 0.547619 0.894737
212 A4P 0.544554 0.819277
213 NVA LMS 0.544444 0.75
214 GJV 0.544304 0.769231
215 7D7 0.544118 0.763889
216 9K8 0.543478 0.711111
217 A7D 0.54321 0.797297
218 AF3 ADP 3PG 0.54 0.835443
219 ALF ADP 3PG 0.54 0.835443
220 6K6 0.539326 0.957143
221 IOT 0.539216 0.829268
222 LEU LMS 0.538462 0.747126
223 A3G 0.538462 0.797297
224 A5D 0.535714 0.808219
225 NAD IBO 0.534653 0.916667
226 7MC 0.534653 0.817073
227 NAD TDB 0.534653 0.916667
228 YLA 0.533981 0.817073
229 T5A 0.533981 0.817073
230 ADJ 0.533981 0.82716
231 GSU 0.532609 0.776471
232 KAA 0.532609 0.75
233 7RA 0.531646 0.985507
234 SFG 0.53012 0.77027
235 SAH 0.529412 0.763158
236 HFD 0.529412 0.918919
237 JSQ 0.529412 0.918919
238 AYB 0.528846 0.807229
239 CNA 0.528846 0.905405
240 N6P 0.527473 0.942029
241 8BR 0.525 0.931507
242 F2R 0.52381 0.839506
243 80F 0.523364 0.817073
244 Y3J 0.521127 0.746479
245 YSA 0.520833 0.776471
246 7RP 0.518987 0.955882
247 NAD 0.518868 0.930556
248 BTX 0.518868 0.839506
249 COD 0.518868 0.788235
250 MHZ 0.518072 0.714286
251 SA8 0.517647 0.725
252 6AD 0.517241 0.883117
253 BT5 0.514019 0.829268
254 DZD 0.514019 0.858974
255 RMB 0.5125 0.898551
256 CUU 0.511905 0.943662
257 SAI 0.511628 0.753247
258 AV2 0.511364 0.890411
259 K2R 0.510638 0.878378
260 8PZ 0.510417 0.776471
261 K3K 0.510417 0.8
262 A3D 0.509259 0.917808
263 A3S 0.506024 0.808219
264 3AT 0.505747 0.943662
265 SAM 0.505747 0.707317
266 SMM 0.505618 0.702381
267 NA7 0.505376 0.931507
268 B1U 0.505155 0.733333
269 AMP NAD 0.504673 0.90411
270 4TA 0.504673 0.804878
271 5GP 0.5 0.905405
272 EEM 0.5 0.707317
273 NEC 0.5 0.743243
274 NO7 0.5 0.905405
275 G 0.5 0.905405
276 AAT 0.5 0.725
277 YLY 0.495495 0.807229
278 M24 0.495495 0.848101
279 7C5 0.494949 0.815789
280 A3T 0.494118 0.819444
281 DAT 0.494118 0.878378
282 FAI 0.493827 0.888889
283 P2P 0.493827 0.928571
284 1RB 0.493671 0.911765
285 NAE 0.491071 0.893333
286 D4F 0.491071 0.8375
287 NAJ PZO 0.490909 0.846154
288 KOY 0.490196 0.8
289 LQJ 0.489796 0.916667
290 TM1 0.489583 0.771084
291 PO4 PO4 A A A A PO4 0.489362 0.901408
292 A6D 0.489362 0.740741
293 QXP 0.48913 0.761905
294 V47 0.488889 0.780822
295 S7M 0.488889 0.707317
296 DTP 0.488636 0.878378
297 RBZ 0.4875 0.873239
298 101 0.4875 0.902778
299 NWQ 0.487179 0.736111
300 EAD 0.486957 0.848101
301 NAQ 0.486726 0.87013
302 4YB 0.485149 0.758621
303 K3E 0.484848 0.789474
304 NDE 0.483051 0.931507
305 38V 0.482456 0.860759
306 N0B 0.482456 0.817073
307 ZID 0.482456 0.917808
308 N5O 0.481481 0.76
309 WSA 0.480769 0.785714
310 KL2 0.480519 0.861111
311 RGT 0.479592 0.931507
312 ARU 0.478723 0.835443
313 GGZ 0.478261 0.8
314 JLN 0.47561 0.863014
315 ANZ 0.475248 0.820513
316 QQY 0.475 0.837838
317 ACK 0.475 0.885714
318 QXG 0.473684 0.752941
319 NAJ PYZ 0.473684 0.804878
320 S8M 0.473118 0.779221
321 AVV 0.473118 0.87013
322 GEK 0.473118 0.734177
323 3AD 0.472973 0.828571
324 P1H 0.470588 0.82716
325 N5A 0.46988 0.733333
326 R2V 0.46875 0.761905
327 0UM 0.468085 0.716049
328 RVP 0.467532 0.847222
329 649 0.466667 0.741573
330 Z5A 0.465517 0.776471
331 PMO 0.464286 0.873239
332 O05 0.463918 0.819277
333 SXZ 0.463918 0.707317
334 62X 0.463158 0.682353
335 K2H 0.463158 0.753247
336 QQX 0.4625 0.826667
337 KY2 0.462366 0.75
338 8Q2 0.462264 0.75
339 OK8 0.461538 0.853333
340 K2W 0.46 0.7375
341 2VA 0.45977 0.797297
342 IMP 0.458824 0.90411
343 CC5 0.458333 0.84058
344 K15 0.458333 0.698795
345 AS 0.457831 0.855263
346 DDS 0.455556 0.851351
347 V1N 0.455446 0.943662
348 NJP 0.454545 0.918919
349 K38 0.454545 0.776316
350 K2K 0.453608 0.734177
351 7DD 0.453488 0.957143
352 G7M 0.453488 0.87013
353 93A 0.453488 0.804878
354 3D1 0.453333 0.77027
355 3L1 0.453333 0.77027
356 KYB 0.452632 0.75
357 EO7 0.452381 0.785714
358 NDC 0.45082 0.87013
359 FB0 0.45082 0.781609
360 DZ4 0.450549 0.855263
361 0WD 0.45045 0.894737
362 NVA 2AD 0.449438 0.75641
363 26A 0.447368 0.76
364 2FA 0.447368 0.810811
365 2BA 0.447059 0.914286
366 CMP 0.447059 0.927536
367 D3Y 0.446809 0.786667
368 K3H 0.445545 0.746835
369 VRT 0.444444 0.766234
370 APU 0.444444 0.893333
371 KB1 0.444444 0.716049
372 KY5 0.444444 0.74359
373 SO8 0.444444 0.786667
374 FDA 0.443548 0.809524
375 PUA 0.443478 0.858974
376 ODP 0.441441 0.883117
377 6FA 0.44 0.817073
378 NX8 0.43956 0.7125
379 RP1 0.439024 0.864865
380 SP1 0.439024 0.864865
381 103 0.439024 0.861111
382 3NZ 0.438776 0.779221
383 KY8 0.438776 0.746835
384 7DT 0.438202 0.957143
385 NDP 0.436364 0.894737
386 NPW 0.436364 0.860759
387 MTP 0.434211 0.727273
388 FAD 0.433071 0.82716
389 SFD 0.433071 0.712766
390 FAS 0.433071 0.82716
391 TXP 0.432432 0.894737
392 IRN 0.432432 0.867647
393 NZQ 0.432432 0.883117
394 ZZB 0.432432 0.792683
395 KYE 0.431373 0.731707
396 62F 0.430769 0.8375
397 FNK 0.430769 0.781609
398 128 0.429907 0.752941
399 9BG 0.428571 0.87013
400 KXW 0.428571 0.725
401 6MD 0.428571 0.805556
402 PAX 0.428571 0.82716
403 1DA 0.428571 0.842857
404 SLU 0.426087 0.767442
405 PLP AAD 0.426087 0.75
406 XNP 0.424779 0.848101
407 HZ2 0.424528 0.728395
408 12D 0.424528 0.761905
409 5F1 0.423077 0.72973
410 DCA 0.422414 0.8
411 ETB 0.422414 0.809524
412 NWZ 0.422222 0.7
413 F0P 0.422018 0.725
414 ERJ 0.421687 0.777778
415 WMP 0.421053 0.864865
416 GUO 0.421053 0.864865
417 OZP 0.420561 0.725
418 U4Y 0.420561 0.734177
419 HY8 0.416667 0.728395
420 FAY 0.416667 0.8375
421 38Y 0.415929 0.804878
422 5J9 0.415842 0.728395
423 NAD BBN 0.415385 0.817073
424 COA 0.415254 0.8
425 0T1 0.415254 0.8
426 KH3 0.415094 0.690476
427 N01 0.413793 0.90411
428 FMP 0.413793 0.871429
429 RFL 0.413534 0.797619
430 NMN AMP PO4 0.412281 0.868421
431 NAD CJ3 0.409091 0.788235
432 Q34 0.409091 0.690476
433 Q2M 0.409091 0.707317
434 GDP 0.408602 0.893333
435 GP2 0.408602 0.858974
436 NAP 0.408333 0.944444
437 NOC 0.407895 0.760563
438 CNV FAD 0.407407 0.770115
439 2ER 0.405941 0.831169
440 1PR 0.405941 0.820513
441 P5F 0.405797 0.8
442 CAO 0.404959 0.772727
443 30N 0.404959 0.731183
444 TAP 0.404959 0.906667
445 COS 0.404959 0.781609
446 AMX 0.404959 0.809524
447 EU9 0.40367 0.681818
448 XMP 0.402299 0.891892
449 G2P 0.402062 0.858974
450 NA0 0.401639 0.931507
451 CMX 0.401639 0.8
452 SCO 0.401639 0.8
453 9JJ 0.40146 0.8375
454 Q2P 0.4 0.690476
455 N37 0.4 0.730769
456 F2N 0.4 0.790698
Similar Ligands (3D)
Ligand no: 1; Ligand: AMP; Similar ligands found: 216
No: Ligand Similarity coefficient
1 IRP 0.9883
2 DI 0.9755
3 8OP 0.9715
4 IMU 0.9698
5 TKW 0.9696
6 MZP 0.9690
7 PFU 0.9673
8 5FU 0.9664
9 DG 0.9620
10 6MA 0.9618
11 6CG 0.9613
12 U5P 0.9607
13 DGP 0.9601
14 PSU 0.9555
15 C5P 0.9513
16 FDM 0.9499
17 TMP 0.9498
18 5BU 0.9493
19 QBT 0.9492
20 FNU 0.9488
21 8GM 0.9484
22 UFP 0.9484
23 NYM 0.9477
24 5HM 0.9472
25 6OG 0.9471
26 5CM 0.9461
27 16B 0.9451
28 FN5 0.9442
29 NCN 0.9424
30 C 0.9418
31 9L3 0.9417
32 Z8B 0.9410
33 UP6 0.9400
34 NMN 0.9397
35 H2U 0.9395
36 ICR 0.9389
37 BMP 0.9380
38 UMP 0.9373
39 U 0.9368
40 BRU 0.9365
41 CH 0.9364
42 BMQ 0.9360
43 MTH 0.9360
44 8OG 0.9356
45 MTM 0.9347
46 CNU 0.9342
47 MTI 0.9342
48 6SW 0.9342
49 D4M 0.9334
50 2DT 0.9334
51 UMC 0.9304
52 CAR 0.9298
53 5IU 0.9287
54 5HU 0.9283
55 O7E 0.9281
56 DCM 0.9270
57 KB7 0.9270
58 DU 0.9269
59 DC 0.9269
60 NUP 0.9238
61 7CH 0.9219
62 DDN 0.9211
63 MCF 0.9205
64 PCG 0.9201
65 O8M 0.9197
66 DUS 0.9192
67 U6M 0.9180
68 S5P 0.9167
69 DOC 0.9149
70 3F5 0.9146
71 6SX 0.9133
72 U4S 0.9101
73 35G 0.9100
74 N8M 0.9089
75 6CN 0.9083
76 CDP 0.9080
77 T3S 0.9079
78 U1S 0.9071
79 MTE 0.9067
80 U2S 0.9058
81 DBM 0.9053
82 BVP 0.9052
83 4X2 0.9040
84 ATM 0.9025
85 SB8 0.9022
86 INR 0.9008
87 UA2 0.9007
88 A8M 0.9006
89 IMH 0.9006
90 TAL 0.8998
91 SSI 0.8986
92 U3S 0.8983
93 1B6 0.8972
94 3Q1 0.8972
95 TBN 0.8968
96 NOS 0.8966
97 IXF 0.8952
98 AD3 0.8932
99 1BJ 0.8932
100 SU1 0.8927
101 43J 0.8924
102 6SY 0.8920
103 9ZS 0.8918
104 IDP 0.8918
105 6SZ 0.8915
106 JW5 0.8914
107 OMP 0.8905
108 CC7 0.8903
109 T7O 0.8893
110 6AU 0.8887
111 PRH 0.8871
112 HPR 0.8871
113 2GE 0.8871
114 3Q2 0.8869
115 FMC 0.8862
116 ARJ 0.8861
117 9DI 0.8859
118 GNH 0.8855
119 3Q0 0.8849
120 GMP 0.8848
121 FMB 0.8845
122 4EZ 0.8839
123 K8W 0.8831
124 UM3 0.8830
125 MI1 0.8828
126 5ID 0.8815
127 NVV 0.8812
128 HDU 0.8812
129 43G 0.8808
130 UDP 0.8793
131 CFE 0.8793
132 FTU 0.8791
133 HMK 0.8787
134 5FD 0.8778
135 DN8 0.8777
136 72H 0.8776
137 7CU 0.8776
138 2OM 0.8774
139 CZV 0.8771
140 FSB 0.8768
141 HGH 0.8760
142 DOI 0.8756
143 3BH 0.8754
144 XYP TRS XYP 0.8748
145 FGN 0.8746
146 5NB 0.8741
147 LRT 0.8737
148 M7G 0.8735
149 NYZ 0.8731
150 3RA 0.8725
151 MSS 0.8719
152 TXS 0.8712
153 8OD 0.8710
154 S1Z 0.8709
155 4ZK 0.8706
156 L0F 0.8706
157 IYX 0.8702
158 GOW 0.8702
159 EKH 0.8698
160 CQU 0.8694
161 KFS 0.8692
162 0NL 0.8691
163 T3P 0.8690
164 F2B 0.8690
165 4K9 0.8689
166 PWH 0.8686
167 CL9 0.8686
168 GQE 0.8681
169 P1S 0.8676
170 SNI 0.8676
171 9ST 0.8674
172 GAR 0.8673
173 566 0.8671
174 DGI 0.8669
175 9ME 0.8666
176 RVA 0.8664
177 H4H 0.8662
178 SBW 0.8659
179 9W8 0.8653
180 2HW 0.8653
181 BSB 0.8653
182 GNG 0.8644
183 TDI 0.8643
184 MDR 0.8641
185 6HW 0.8634
186 460 0.8634
187 T61 0.8631
188 C1Y 0.8627
189 HLN 0.8624
190 43H 0.8621
191 TYD 0.8615
192 IXE 0.8613
193 66P 0.8609
194 I0D 0.8609
195 MG7 0.8608
196 MHR 0.8608
197 JY5 0.8606
198 4UB 0.8600
199 CC2 0.8599
200 JZJ 0.8598
201 F13 0.8595
202 PDB 0.8588
203 517 0.8585
204 BHF 0.8579
205 IWH 0.8576
206 XYS AZI XYS 0.8571
207 9X0 0.8566
208 KKE 0.8563
209 9RK 0.8559
210 VAL TRP 0.8553
211 4F0 0.8553
212 IYZ 0.8549
213 FKJ 0.8547
214 361 0.8538
215 E44 0.8526
216 E3Y 0.8504
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GFD; Ligand: RDA; 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: 2gfd.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2GFD; Ligand: RDA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2gfd.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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