Receptor
PDB id Resolution Class Description Source Keywords
1U2O 2.1 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF THE N-DOMAIN OF GRP94 LACKING THE CHARG IN COMPLEX WITH NECA CANIS LUPUS FAMILIARIS GRP94 HSP90 BERGERAT CHAPERONE ENDOPLASMIC RETICULUM NE
Ref.: STRUCTURE OF THE N-TERMINAL DOMAIN OF GRP94. BASIS LIGAND SPECIFICITY AND REGULATION J.BIOL.CHEM. V. 278 48330 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PE B:2006;
Invalid;
none;
submit data
238.278 C10 H22 O6 C(COC...
NEC A:1001;
B:1002;
Valid;
Valid;
none;
none;
submit data
308.293 C12 H16 N6 O4 CCNC(...
PG4 A:2001;
A:2002;
B:2008;
B:2009;
B:2011;
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 (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 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 1YT0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 2EXL - GDM C29 H40 N2 O9 C[C@H]1C[C....
8 2GFD Kd = 0.87 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 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 1YT0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 2EXL - GDM C29 H40 N2 O9 C[C@H]1C[C....
8 2GFD Kd = 0.87 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
9 1QYE - CDY C10 H12 Cl N5 O2 c1nc2c(nc(....
10 1QY8 - RDI C18 H23 Cl O6 C[C@@H]1C[....
50% Homology Family (215)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 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 1YT0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 2EXL - GDM C29 H40 N2 O9 C[C@H]1C[C....
8 2GFD Kd = 0.87 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
9 2YI0 Kd = 7.5 nM YI0 C15 H11 Cl N2 O3 S COc1ccc(cc....
10 2QFO Ki = 18 uM A13 C6 H6 F3 N3 Cc1cc(nc(n....
11 2WI7 ic50 = 0.058 uM 2KL C21 H23 Cl2 N5 O2 S CCNC(=O)c1....
12 2YEI - XQK C9 H9 N3 O3 Cc1c(c([nH....
13 3RLP Kd = 0.084 uM 3RP C12 H11 Cl2 N3 O Cc1cc(nc(n....
14 1UY7 ic50 > 200 uM PU4 C17 H21 N5 O CCCCn1c(nc....
15 3B24 Kd = 0.042 mM B2J C6 H10 N4 S CCSc1nc(nc....
16 3EKR Ki = 2.8 uM PY9 C18 H19 N O3 Cc1ccccc1[....
17 3R4N Ki = 0.13 uM FU5 C15 H15 Cl F3 N3 O Cc1cc(nc(n....
18 2YEG - XQG C6 H6 N4 S CSc1c2c([n....
19 3OWD - MEY C24 H18 Cl N3 O5 S c1ccc2c(c1....
20 3BMY ic50 = 0.03 uM CXZ C19 H20 Cl N3 O4 c1cc2c(cc1....
21 3VHD Kd = 0.52 nM VHE C19 H23 N5 O2 S Cc1cc(c2cc....
22 2XJJ Kd = 0.31 uM L81 C19 H20 N2 O2 CC1(CNc2c1....
23 2YE3 - VXX C9 H10 O4 COc1cc(ccc....
24 1UY8 ic50 = 75 uM PU5 C17 H21 N5 O CCCCn1c(nc....
25 3T10 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
26 4CWR Ki = 0.005 uM HAJ C17 H12 F N5 O2 c1cc2c(c(c....
27 3EKO Ki = 0.2 uM PYU C11 H9 N O4 c1ccn(c1)C....
28 4XIP Ki = 235 nM 40W C18 H20 N2 O2 Cc1cn(c2c1....
29 1UYE ic50 > 200 uM PU9 C20 H22 Cl N5 O3 COc1cc(c(c....
30 4O07 Ki = 0.042 uM FGH C27 H35 N3 O2 CC(C)Cc1cc....
31 2JJC - LGA C4 H5 N3 c1cnc(nc1)....
32 2YI5 Kd = 39 nM YI5 C16 H13 Cl N2 O4 S COc1ccc(cc....
33 1UY9 ic50 = 15.3 uM PU6 C17 H19 N5 O2 CCCCn1c(nc....
34 3OWB - BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
35 2YKB - YKB C23 H19 N5 O2 c1ccc2c(c1....
36 2QG2 Ki = 4 uM A91 C17 H15 N5 O2 Cc1cc(nc(n....
37 4B7P Kd = 0.346 nM 9UN C22 H22 N4 O7 CN1CCC(CC1....
38 4EFT ic50 = 85 uM EFT C16 H19 N3 O c1cc2c(cc1....
39 2WI6 ic50 = 0.23 uM ZZ6 C15 H12 Cl2 N4 O S CCNC(=O)c1....
40 2YEH - 2KU C9 H13 N5 O COCCCNc1c2....
41 4L94 - S46 C12 H16 N2 O2 CN1CCN(CC1....
42 2YKE - YKE C29 H19 N5 O c1cc(c2ccc....
43 4O04 Ki = 0.69 uM 2Q8 C21 H25 N3 O2 CC1(Cc2c(c....
44 2YE5 - 2A7 C7 H8 O3 COc1cc(cc(....
45 3FT5 ic50 = 15 uM MO8 C8 H11 N3 S Cc1c2c(nc(....
46 2XDU - LGA C4 H5 N3 c1cnc(nc1)....
47 2YEB - 2K4 C7 H6 N2 O c1cc2cn[nH....
48 3B26 Kd = 0.23 uM B2L C17 H15 N3 O Cc1cc(nc(n....
49 4XIQ Ki = 86 nM 40Y C20 H22 N2 O3 Cc1c2n(c3c....
50 3T0Z - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
51 4L8Z ic50 = 18.7 uM RL1 C22 H17 Br N4 O3 c1ccc2c(c1....
52 2YK9 - YK9 C19 H11 N3 O c1ccc2c(c1....
53 5M4H - 7FX C14 H12 F3 N3 O3 c1cc(c(cc1....
54 4AWQ ic50 = 479 nM 592 C29 H32 N4 O3 Cc1c(cccc1....
55 2VCJ ic50 = 0.021 uM 2EQ C23 H24 Cl N3 O5 CCNC(=O)c1....
56 3RLR Ki = 0.03 uM 3RR C16 H12 Cl2 N4 O Cc1c(c2c(n....
57 2XDX Kd = 0.35 uM WOE C11 H10 Cl N3 O COc1ccccc1....
58 3HEK Ki = 3.5 nM BD0 C22 H24 Cl F2 N2 O3 c1cc(ccc1C....
59 2XHT Kd = 1.1 uM C0Y C15 H21 N O3 CC(C)(C)c1....
60 2YEE - 2EC C7 H9 N5 CCn1cnc2c1....
61 3K98 Ki < 1 nM 1RC C18 H17 Cl N2 O4 CCNC(=O)[C....
62 3INX ic50 = 0.022 uM JZC C24 H30 N2 O6 c1c(cc(c2c....
63 2WI3 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
64 3B27 Kd = 6.9 uM B2T C10 H9 Cl N4 S CSc1nc(nc(....
65 4BQG - 50Q C12 H8 Cl2 O3 c1cc(c(cc1....
66 1UYD ic50 > 200 uM PU8 C19 H24 Cl N5 O3 CCCCn1c(nc....
67 2FWZ ic50 = 50 nM H71 C18 H21 I N6 O2 S CC(C)NCCCn....
68 2BYI ic50 = 0.461 uM 2DD C17 H15 Cl N4 O5 S c1cc(ccc1C....
69 4XIT Ki = 41 nM 40Z C25 H26 Cl N3 O3 Cc1c2n(c3c....
70 3VHA Kd = 40 nM VHA C21 H21 N3 O2 S Cc1ccc2cc1....
71 5FNC Kd = 77 uM IEE C12 H13 Cl N4 Cc1ccc(cc1....
72 1UYG ic50 = 53.5 uM PU2 C14 H14 F N5 O2 COc1ccc(c(....
73 3D0B Kd = 0.29 uM SNX C22 H23 N3 O3 COCCNc1cc(....
74 2WI4 ic50 = 1.56 uM ZZ4 C16 H11 Cl2 N5 c1ccc(cc1)....
75 2YEJ - XQK C9 H9 N3 O3 Cc1c(c([nH....
76 4AWO ic50 = 24 nM 99B C29 H37 N5 O3 CC[C@@H](C....
77 1UYI ic50 = 4.1 uM PUZ C19 H20 F N5 O2 COc1ccc(c(....
78 1BYQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
79 1UY6 ic50 > 200 uM PU3 C19 H25 N5 O3 CCCCn1c(nc....
80 4CWF Ki = 32.4 uM H05 C12 H13 N5 CCCc1nc2cc....
81 4W7T ic50 = 0.9 uM 3JC C15 H15 N3 O Cc1c2c(nc(....
82 2XJX Kd = 0.71 nM XJX C24 H31 N3 O3 CC(C)c1cc(....
83 4AWP ic50 = 81 nM 99A C30 H33 N5 O3 Cc1cc(c(cc....
84 2XJG Kd = 0.015 uM XJG C19 H21 N O3 CC(C)c1cc(....
85 4CWT Ki = 0.179 uM IK9 C19 H17 F N6 O3 c1cc2c(cc1....
86 4O09 Ki = 0.02 uM 2R6 C24 H30 N2 O2 Cc1cn(c2c1....
87 2BT0 ic50 = 5.7 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
88 2QG0 Ki = 1.9 uM A94 C17 H19 N5 O4 S Cc1cc(nc(n....
89 2XK2 Kd = 10 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
90 3R91 ic50 = 0.092 uM 06H C25 H32 N4 O3 Cc1c2n(c3c....
91 2CCS ic50 = 2 uM 4BH C13 H15 Cl N4 O2 c1c(c(cc(c....
92 2YKJ - YKJ C25 H18 N6 O c1ccc2c(c1....
93 4FCP - 42C C7 H9 N5 CN(C)c1c2c....
94 3WHA Kd = 0.48 nM WHA C19 H18 Cl N5 O2 S c1cc2c3c(c....
95 2YEA - 2A9 C8 H10 O3 COc1ccc(cc....
96 2YI7 Kd = 4.8 nM BZ8 C16 H13 Cl N2 O3 S CCOc1ccc(c....
97 2YE2 - XQI C9 H10 O4 COC(=O)Cc1....
98 4CWO Ki = 6.1 uM T62 C16 H13 N5 O2 c1ccc2c(c1....
99 4U93 ic50 = 0.013 uM 990 C20 H18 F N5 O2 Cc1c2c(nc(....
100 4CWS Ki = 0.012 uM G3R C19 H18 N6 O3 c1cc2c(cc1....
101 2BYH ic50 = 0.258 uM 2D7 C18 H14 Cl N3 O4 CC(=O)c1cc....
102 4EGI ic50 = 150 uM B2J C6 H10 N4 S CCSc1nc(nc....
103 1OSF - KOS C32 H48 N4 O8 C[C@H]1C[C....
104 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1[....
105 2YED - ADE C5 H5 N5 c1[nH]c2c(....
106 2YKC - YKC C25 H17 N5 O c1ccc2c(c1....
107 2WI2 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
108 2YE7 - 2GA C8 H10 N4 S3 Cc1c(c(n[n....
109 1UYF ic50 = 30 uM PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
110 3VHC Kd = 1.3 nM VHC C22 H22 N4 O2 S Cc1cc(c2cc....
111 2YK2 - YJX C18 H14 N4 O c1ccc2c(c1....
112 2XHR Kd = 0.0048 uM C0P C16 H17 Cl3 N4 O2 c1c(c(cc(c....
113 3R92 ic50 = 0.883 uM 06J C26 H34 N4 O2 Cc1c2n(c3c....
114 2CCT ic50 = 6.3 uM 2E1 C16 H20 Cl N5 O3 CCNC(=O)c1....
115 4XIR Ki = 115 nM 40X C23 H27 Cl N2 O3 CCC[C@H]1C....
116 4CWN Ki = 2.6 uM 6LV C18 H17 N5 O2 COc1cc(cc(....
117 1YET - GDM C29 H40 N2 O9 C[C@H]1C[C....
118 3QDD ic50 = 5.1 nM 94M C14 H15 Cl N6 O Cc1cnc(c(c....
119 2H55 - DZ8 C19 H22 F I N6 O2 CC(C)NCCCn....
120 1UYK ic50 = 17.1 uM PUX C17 H18 F N5 O2 CCCCn1c(nc....
121 2XDS - MT0 C9 H7 Cl N2 Cc1c2ccccc....
122 2WI1 ic50 > 4000 uM ZZ2 C8 H13 N3 O2 Cc1cc(nc(n....
123 4FCR Kd = 0.4 nM 0TM C19 H18 Cl N5 O3 S CN(C)C(=O)....
124 5FNF Kd = 700 uM TQL C12 H10 N2 O3 c1cc(cnc1)....
125 2YEC - XQ0 C8 H8 N2 O Cc1c2ccc(c....
126 4CWQ Ki = 0.088 uM W2D C17 H14 N6 O4 S c1cc2c(cc1....
127 2YE4 - 2FY C9 H10 O3 CCC(=O)c1c....
128 2BSM ic50 = 1.5 uM BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
129 2YKI Kd = 0.35 nM YKI C27 H18 N6 O c1ccc2c(c1....
130 3RLQ Ki = 0.04 uM 3RQ C15 H10 Cl2 N4 O Cc1nc(c2c(....
131 3MNR - SD1 C27 H31 N3 O5 Cc1cc2c(n1....
132 3K99 Ki = 60 nM PFT C15 H13 N O3 c1ccc2c(c1....
133 2YEF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
134 3B28 Kd = 0.0034 uM B2X C16 H13 Cl N4 O S CSc1nc(nc(....
135 3R4P Ki = 0.011 uM FU7 C21 H21 Cl2 F2 N7 O2 CC(CNC(=O)....
136 4NH8 Ki = 3 nM 2LC C22 H26 F N3 O3 Cc1cn(c2c1....
137 2XDK Kd = 250 uM XDK C9 H8 N4 c1cc(cnc1)....
138 2VCI ic50 = 0.021 uM 2GJ C26 H31 N3 O5 CCNC(=O)c1....
139 5M4E - 7F9 C18 H20 N2 O5 CCNC(=O)CN....
140 3QTF ic50 = 0.11 uM 05S C24 H32 N4 O2 Cc1c2n(c3c....
141 2WI5 ic50 = 0.9 uM ZZ5 C17 H15 N5 O2 S CCOc1ccc(c....
142 2XAB Kd = 0.54 nM VHD C18 H19 N O3 CC(C)c1cc(....
143 2UWD Kd = 4.5 nM 2GG C19 H17 Cl N2 O5 CCNC(=O)c1....
144 1UYH ic50 = 14.3 uM PU0 C18 H22 F N5 O2 CCCCn1c(nc....
145 2XDL Kd = 790 uM 2DL C12 H17 N O3 CCN(CC)C(=....
146 4L91 - X29 C12 H7 Br Cl N3 O2 c1cc2nnc(n....
147 3RKZ ic50 = 0.083 uM 06T C28 H39 N5 O3 Cc1c2n(c3c....
148 4EEH ic50 = 45 uM HH6 C13 H10 N2 O2 c1cc(ccc1c....
149 2YE8 - 2D3 C9 H9 N3 O3 Cc1c(c(n[n....
150 2YI6 - 6QM C18 H18 N2 O3 S CCc1cc(c(c....
151 2YJX - YJX C18 H14 N4 O c1ccc2c(c1....
152 4CWP Ki = 0.17 uM TV2 C17 H13 N5 O2 c1ccc2c(c1....
153 4NH7 Ki = 4 nM HIE C23 H27 F3 N4 O3 CC1(Cc2c(c....
154 4EFU ic50 = 0.25 uM EFU C24 H23 N3 O2 Cc1cccc(c1....
155 2YJW - YJW C16 H13 N O3 Cc1c(c(no1....
156 4O05 Ki = 0.037 uM 2Q9 C26 H34 N4 O2 CC(C)Nc1cc....
157 3B25 Kd = 0.86 uM B2K C12 H13 N3 O2 S Cc1ccc(cc1....
158 3OW6 - MEX C13 H10 N2 O3 c1ccc2c(c1....
159 3FT8 ic50 = 0.03 uM MOJ C20 H18 F N5 O Cc1c2c(nc(....
160 4EGH ic50 = 550 uM 0OY C11 H13 N O3 c1cc(ccc1C....
161 3INW ic50 = 0.039 uM JZB C24 H29 Cl N2 O6 c1c(c2c(c(....
162 3HHU ic50 = 41 nM 819 C21 H24 N4 O4 S CCOC(=O)NC....
163 4BQJ - XKL C18 H15 N3 O7 CCNC(=O)c1....
164 4O0B Ki = 0.005 uM 2QA C25 H30 N2 O2 Cc1cn(c2c1....
165 4JQL ic50 = 1 uM VJ6 C28 H41 N3 O9 C[C@H]1/C=....
166 1UYC ic50 = 41 uM PU7 C18 H23 N5 O2 CCCCn1c(nc....
167 2YE9 - 2D4 C20 H15 N O4 S2 c1ccc2c(c1....
168 2FWY ic50 = 200 nM H64 C18 H21 Br N6 O2 S CC(C)NCCCn....
169 3R4M Ki = 1.2 uM WOE C11 H10 Cl N3 O COc1ccccc1....
170 4EGK ic50 = 40 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
171 5FND Kd = 320 uM IQ5 C10 H11 N3 O S Cc1cc2c(cc....
172 3BM9 ic50 = 0.19 uM BXZ C13 H8 Br N O4 c1cc2c(cc1....
173 4FCQ Kd = 0.156 uM 2N6 C16 H14 N4 S Cc1ccc(c(c....
174 5GGZ ic50 = 0.056 uM 6TN C19 H23 N3 O4 CCOc1ncc2c....
175 2IOR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
176 4XDM - GDM C29 H40 N2 O9 C[C@H]1C[C....
177 4XC0 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
178 4XCJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
179 4XCL - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
180 4XD8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
181 1QYE - CDY C10 H12 Cl N5 O2 c1nc2c(nc(....
182 1QY8 - RDI C18 H23 Cl O6 C[C@@H]1C[....
183 2BRC ic50 = 7.1 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
184 4CE3 - L4V C18 H22 Cl N O4 CN1CCC/C=C....
185 2VW5 Ki = 3 nM BC6 C28 H42 N2 O6 C[C@H]1CCC....
186 4ASA - 59C C32 H45 N3 O8 C[C@H]1C[C....
187 1BGQ Kd = 2.7 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
188 2XX2 - 13C C17 H20 Cl N O4 c1c(c2c(c(....
189 2WEP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
190 2WER Kd = 90 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
191 2YGA Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
192 2FXS Kd = 0.52 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
193 2XX4 - 13I C20 H26 Cl N O6 CCO[C@H]([....
194 1AM1 Kd = 132 mM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
195 2XD6 ic50 = 0.011 uM XD6 C18 H19 Cl O6 c1c(c2c(c(....
196 2CGF Kd = 0.39 uM P2N C17 H19 Cl O5 c1c(c2c(c(....
197 1AMW Kd = 29 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
198 4ASG - 814 C35 H44 N2 O9 C[C@H]1C[C....
199 1A4H - GDM C29 H40 N2 O9 C[C@H]1C[C....
200 4CE2 - BO5 C19 H24 Cl N O4 CN1CC/C=C/....
201 2BRE ic50 < 1 uM KJ2 C18 H18 Cl N3 O3 c1cc(ccc1c....
202 2IWX Kd = 0.21 uM M1S C18 H21 Cl O5 c1c(c2c(c(....
203 2XX5 - 13N C25 H27 Cl N2 O5 c1ccc(cc1)....
204 2YGF Kd = 12 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
205 2VWC Ki = 0.24 uM BC2 C30 H42 N2 O8 C[C@H]1C[C....
206 4CE1 - 7FK C20 H26 Cl N O4 CN1CC/C=C/....
207 2WEQ Kd = 1.27 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
208 2YGE Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
209 5F5R - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
210 3NMQ - 7PP C21 H24 Cl N5 O2 Cc1cnc(c(c....
211 1UYM - PU3 C19 H25 N5 O3 CCCCn1c(nc....
212 3K60 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
213 1YC3 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
214 1YC4 Kd = 0.28 uM 43P C14 H14 N4 O2 CCc1cc(c(c....
215 1YC1 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NEC; Similar ligands found: 204
No: Ligand ECFP6 Tc MDL keys Tc
1 NEC 1 1
2 3DH 0.573333 0.850746
3 XYA 0.565217 0.876923
4 ADN 0.565217 0.876923
5 RAB 0.565217 0.876923
6 5CD 0.56338 0.833333
7 5AD 0.558824 0.885246
8 5N5 0.549296 0.90625
9 A4D 0.541667 0.876923
10 EP4 0.540541 0.826087
11 5AS 0.536585 0.694118
12 DTA 0.533333 0.785714
13 M2T 0.533333 0.777778
14 6RE 0.531646 0.780822
15 MTA 0.526316 0.823529
16 A3G 0.525 0.880597
17 SFB 0.524272 0.651685
18 J7C 0.518519 0.791667
19 A3T 0.517647 0.907692
20 GJV 0.512195 0.77027
21 S7M 0.511111 0.773333
22 Y3J 0.506849 0.828125
23 A 0.5 0.743243
24 AMP 0.5 0.743243
25 AP5 0.5 0.746667
26 B4P 0.5 0.746667
27 5X8 0.5 0.811594
28 A2D 0.5 0.746667
29 ARX 0.5 0.776316
30 ABM 0.5 0.746667
31 A3S 0.494118 0.865672
32 SON 0.494118 0.717949
33 S4M 0.493976 0.74359
34 SA8 0.488636 0.794521
35 CA0 0.488372 0.75
36 BA3 0.488095 0.746667
37 DSH 0.487805 0.791667
38 AMP MG 0.487805 0.723684
39 3AM 0.4875 0.753425
40 7D7 0.486111 0.791045
41 TSB 0.483871 0.690476
42 A5A 0.483516 0.678571
43 SAH 0.483146 0.788732
44 G5A 0.483146 0.674419
45 SFG 0.482759 0.797101
46 ATP 0.482759 0.746667
47 ADP 0.482353 0.746667
48 A3N 0.481928 0.865672
49 ZAS 0.481481 0.788732
50 GEK 0.478723 0.756757
51 ANP 0.477778 0.727273
52 SAM 0.477778 0.75
53 5FA 0.477273 0.746667
54 PRX 0.477273 0.75
55 AQP 0.477273 0.746667
56 AN2 0.476744 0.736842
57 SRA 0.47561 0.705128
58 OVE 0.47561 0.736842
59 2AM 0.475 0.767123
60 0UM 0.473684 0.833333
61 4AD 0.473684 0.730769
62 NSS 0.473684 0.655172
63 VMS 0.473118 0.662791
64 52H 0.473118 0.655172
65 54H 0.473118 0.662791
66 EEM 0.472527 0.75
67 5AL 0.472527 0.76
68 MHZ 0.471264 0.734177
69 AU1 0.471264 0.727273
70 M33 0.471264 0.76
71 MAO 0.470588 0.7125
72 A12 0.470588 0.717949
73 AP2 0.470588 0.717949
74 AOC 0.46988 0.797101
75 NVA LMS 0.46875 0.659091
76 53H 0.468085 0.655172
77 SO8 0.466667 0.895522
78 SAI 0.466667 0.777778
79 VRT 0.466667 0.869565
80 2VA 0.465909 0.880597
81 K15 0.463918 0.786667
82 SMM 0.462366 0.721519
83 SSA 0.462366 0.674419
84 GAP 0.461538 0.773333
85 AR6 0.460674 0.746667
86 APC 0.460674 0.717949
87 APR 0.460674 0.746667
88 3AD 0.460526 0.833333
89 A7D 0.45977 0.8
90 A03 0.458333 0.779221
91 LSS 0.458333 0.640449
92 AGS 0.455556 0.708861
93 A5D 0.455556 0.785714
94 SAP 0.455556 0.708861
95 AD9 0.455556 0.727273
96 NVA 2AD 0.455556 0.867647
97 ADX 0.454545 0.674699
98 SXZ 0.454545 0.75
99 ADP MG 0.454545 0.714286
100 62X 0.453608 0.74359
101 DLL 0.453608 0.736842
102 A3P 0.453488 0.72
103 DAL AMP 0.452632 0.76
104 5CA 0.452632 0.674419
105 BEF ADP 0.449438 0.696203
106 50T 0.449438 0.736842
107 ADP BEF 0.449438 0.696203
108 ACP 0.449438 0.727273
109 LEU LMS 0.44898 0.640449
110 OAD 0.44898 0.773333
111 OOB 0.447917 0.736842
112 8QN 0.447917 0.76
113 SRP 0.446809 0.74026
114 ANP MG 0.446809 0.6875
115 A02 0.446281 0.776316
116 CC5 0.445946 0.818182
117 ACK 0.445783 0.760563
118 TAT 0.445652 0.717949
119 ACQ 0.445652 0.727273
120 P5A 0.444444 0.644444
121 7D5 0.444444 0.688312
122 WAQ 0.444444 0.7
123 PAJ 0.443299 0.746835
124 DSZ 0.443299 0.655172
125 1ZZ 0.44 0.707317
126 3OD 0.44 0.773333
127 TXA 0.44 0.763158
128 PAP 0.43956 0.733333
129 ADP PO3 0.43956 0.743243
130 RBY 0.43956 0.717949
131 ADV 0.43956 0.717949
132 AHX 0.438776 0.734177
133 MAP 0.4375 0.708861
134 D3Y 0.4375 0.84058
135 MYR AMP 0.435644 0.707317
136 ATP MG 0.434783 0.714286
137 3UK 0.434343 0.727273
138 5SV 0.43299 0.7125
139 5F1 0.43038 0.753623
140 KAA 0.43 0.651685
141 3NZ 0.43 0.830986
142 GSU 0.43 0.636364
143 RP1 0.428571 0.679487
144 AMO 0.428571 0.74026
145 QQY 0.428571 0.72
146 SP1 0.428571 0.679487
147 UHB 0.428571 0.797297
148 YLP 0.425926 0.731707
149 NB8 0.425743 0.7125
150 ME8 0.425743 0.686747
151 PTJ 0.425743 0.7125
152 AAT 0.425532 0.77027
153 7D3 0.425287 0.692308
154 00A 0.424242 0.7
155 3D1 0.423077 0.797101
156 3L1 0.423077 0.797101
157 A22 0.42268 0.736842
158 7D4 0.422222 0.692308
159 ALF ADP 0.421053 0.6875
160 ATF 0.421053 0.717949
161 ADP ALF 0.421053 0.6875
162 KH3 0.420561 0.8
163 CMP 0.420455 0.726027
164 2BA 0.420455 0.716216
165 A2P 0.420455 0.72973
166 S8M 0.418367 0.733333
167 OMR 0.418182 0.719512
168 ADP VO4 0.416667 0.714286
169 QQX 0.416667 0.710526
170 VO4 ADP 0.416667 0.714286
171 LAD 0.415842 0.725
172 PR8 0.415842 0.716049
173 NOC 0.415584 0.815385
174 YLB 0.414414 0.731707
175 A1R 0.414141 0.74359
176 ADQ 0.414141 0.75
177 FA5 0.413462 0.717949
178 2A5 0.413043 0.705128
179 JB6 0.411765 0.679012
180 FYA 0.411765 0.714286
181 7MD 0.411215 0.728395
182 PPS 0.410526 0.654762
183 YSA 0.409524 0.636364
184 XAH 0.409524 0.707317
185 ATR 0.408602 0.743243
186 25L 0.407767 0.736842
187 KB1 0.407767 0.76
188 4YB 0.407407 0.622222
189 A6D 0.405941 0.696203
190 4UV 0.40566 0.708861
191 25A 0.40404 0.723684
192 9SN 0.403846 0.691358
193 ARG AMP 0.40367 0.698795
194 D5M 0.402299 0.688312
195 DA 0.402299 0.688312
196 7C5 0.401869 0.746667
197 7MC 0.401786 0.731707
198 YLC 0.401786 0.728395
199 YAP 0.4 0.708861
200 48N 0.4 0.734177
201 ARJ 0.4 0.8
202 6MD 0.4 0.863636
203 AYB 0.4 0.722892
204 V3L 0.4 0.723684
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GFD; Ligand: RDA; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2GFD; Ligand: RDA; Similar sites found: 81
This union binding pocket(no: 2) in the query (biounit: 2gfd.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NF8 BOG 0.0001377 0.54068 None
2 4MGA 27L 0.001332 0.48254 None
3 1UO5 PIH 0.01074 0.44091 None
4 4MGD 27N 0.00263 0.43802 None
5 2QA8 GEN 0.004485 0.42713 None
6 3UUA 0CZ 0.01456 0.41063 None
7 2QZO KN1 0.007788 0.4051 None
8 4MG8 27J 0.01403 0.40381 None
9 4J26 EST 0.01547 0.40545 1.27119
10 3PMA SCR 0.03837 0.40234 1.27119
11 1M2Z BOG 0.008543 0.45741 1.69492
12 1TV5 N8E 0.008349 0.43181 1.69492
13 3RY9 1CA 0.01099 0.40176 1.69492
14 4O4Z N2O 0.02449 0.42363 1.94805
15 1KZN CBN 0.00003854 0.46474 1.95122
16 1E4I NFG 0.03435 0.40514 2.11864
17 3H4L ANP 0.00001635 0.48958 2.54237
18 2PW0 TRC 0.02809 0.40357 2.54237
19 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.01655 0.43668 2.72109
20 4RW3 TDA 0.000496 0.50693 2.9661
21 4ZVI 4S4 0.00003171 0.4665 2.9661
22 4URL XAM 0.00007876 0.46041 2.9661
23 1YYE 196 0.00501 0.42487 2.9661
24 2BP1 FLC 0.0336 0.40996 2.9661
25 1S14 NOV 0.0001592 0.52092 3.09278
26 2ZKJ ADP 0.00007395 0.4979 3.38983
27 4V3I ASP LEU THR ARG PRO 0.006599 0.44242 3.38983
28 3KU0 ADE 0.03362 0.40808 3.38983
29 1XX4 BAM 0.02478 0.41794 3.81356
30 4EMV 0R9 0.000111 0.48625 3.9823
31 3N7S 3N7 0.04274 0.40236 4.16667
32 4GGL CJC 0.00006127 0.43648 4.18605
33 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.0101 0.43641 4.23729
34 4PL9 ADP 0.0006624 0.40661 4.37158
35 3TTZ 07N 0.0003199 0.40665 4.54545
36 2CB8 MYA 0.03155 0.40475 4.5977
37 4HY1 19X 0.00001293 0.55337 4.66102
38 4OKD GLC GLC GLC 0.02519 0.41092 4.66102
39 4P8O 883 0.00008782 0.41356 4.81283
40 1H0A I3P 0.02739 0.40877 5.06329
41 2C2A ADP 0.000007976 0.5427 5.08475
42 1KIJ NOV 0.001356 0.43457 5.08475
43 1M3U KPL 0.01379 0.41599 5.08475
44 5EOO CIT 0.01783 0.41486 5.50847
45 3EHG ATP 0.01759 0.40275 6.25
46 2YLD CMO 0.02661 0.40654 6.29921
47 1GKZ ADP 0.0000396 0.46567 6.35593
48 1XVB 3BR 0.01121 0.41624 6.35593
49 2WR1 NAG 0.00004899 0.44416 6.77966
50 1LTI GAL 0.0007634 0.44438 6.79612
51 1LTT GAL BGC 0.00627 0.40479 6.79612
52 5L2J 6UL 0.02407 0.40592 7.14286
53 5L2J 70E 0.02553 0.40592 7.14286
54 1ZXM ANP 0.00003094 0.46903 7.20339
55 3EYK EYK 0.03307 0.4188 7.20339
56 4GCZ ADP 0.0002095 0.43106 7.62712
57 4CS9 AMP 0.01019 0.4438 7.93651
58 1O68 KIV 0.009768 0.42827 8
59 1Y8O ADP 0.00001291 0.56089 8.05085
60 4ZYB 4SQ 0.0249 0.40706 8.20895
61 1QZR ANP 0.00004314 0.48857 8.47458
62 1QZR CDX 0.0003928 0.48857 8.47458
63 2OG2 MLI 0.02411 0.42187 8.47458
64 3D36 ADP 0.000003369 0.55291 8.8983
65 5OCA 9QZ 0.00278 0.48096 8.8983
66 1S16 ANP 0.001362 0.4237 9.32203
67 3FAL REA 0.003891 0.43003 9.74576
68 4BAE RWX 0.00001855 0.4423 9.7561
69 5LX9 OLB 0.01391 0.40398 10.1695
70 4B6C B5U 0.000275 0.46895 10.2041
71 4URN NOV 0.0002756 0.50858 10.2222
72 5IDM ANP 0.000004368 0.49318 10.6145
73 3LN9 FLC 0.01189 0.43989 12.2302
74 1I58 ACP 0.0003727 0.43731 12.6984
75 1I58 ADP 0.0005561 0.4058 12.6984
76 2HHP FLC 0.00005061 0.5473 12.7119
77 1TH8 ADP 0.00004622 0.43719 14.4828
78 3A0T ADP 0.00002789 0.46941 15.1316
79 1TID ATP 0.0002677 0.47424 16.1765
80 2HKJ RDC 0.0000003576 0.53001 16.5254
81 1B63 ANP 0.0004084 0.44878 25.4237
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