Receptor
PDB id Resolution Class Description Source Keywords
1QYE 2.1 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF THE N-DOMAIN OF THE ER HSP90 CHAPERONE GRP94 IN COMPLEX WITH 2-CHLORODIDEOXYADENOSINE CANIS LUPUS FAMILIARIS GRP94 GP96 HSP90 2CLDDA 2-CHLORODIDEOXYADENOSINE CHAPERONE
Ref.: STRUCTURE OF THE N-TERMINAL DOMAIN OF GRP94. BASIS FOR 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
CDY A:338;
Valid;
none;
submit data
269.688 C10 H12 Cl N5 O2 c1nc2...
M2M A:339;
Invalid;
none;
submit data
134.174 C6 H14 O3 COCCO...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QY8 1.85 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF THE N-DOMAIN OF THE ER HSP90 CHAPERONE GRP94 IN COMPLEX WITH RADICICOL CANIS LUPUS FAMILIARIS GRP94 GP96 HSP90 RADICICOL CHAPERONE
Ref.: STRUCTURE OF THE N-TERMINAL DOMAIN OF GRP94. BASIS FOR LIGAND SPECIFICITY AND REGULATION J.BIOL.CHEM. V. 278 48330 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 1QYE - CDY C10 H12 Cl N5 O2 c1nc2c(nc(....
2 1QY8 - RDI C18 H23 Cl O6 C[C@@H]1C[....
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: CDY; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CDY 1 1
2 CL9 0.61194 0.898551
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QY8; Ligand: RDI; Similar sites found: 132
This union binding pocket(no: 1) in the query (biounit: 1qy8.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ID0 ANP 0.0002279 0.48019 None
2 5AAV GW5 0.007486 0.44287 None
3 3UUD EST 0.001382 0.43902 None
4 5DXE EST 0.001402 0.43874 None
5 5HYR EST 0.001757 0.42382 None
6 4TV1 36M 0.000397 0.42003 None
7 4M8E 29V 0.004882 0.41974 None
8 2QA8 GEN 0.002344 0.41837 None
9 2QZO KN1 0.0019 0.41307 None
10 2BJ4 OHT 0.001905 0.40602 None
11 2Q1H AS4 0.002994 0.40519 None
12 5N8V KZZ 0.002133 0.40063 None
13 5DXG EST 0.004469 0.40021 None
14 3LLI FAD 0.01089 0.4098 0.766284
15 5CFT 51G 0.0122 0.40151 1.11524
16 1YUC EPH 0.009181 0.41326 1.17647
17 1TV5 N8E 0.0006319 0.49407 1.48699
18 4MGA 27L 0.0007751 0.4823 1.48699
19 4MGD 27N 0.001086 0.43261 1.48699
20 4MG9 27K 0.007743 0.42258 1.48699
21 4MGB XDH 0.002208 0.41809 1.48699
22 4MG7 27H 0.004395 0.40564 1.48699
23 4TUZ 36J 0.003248 0.40497 1.48699
24 4MG8 27J 0.0047 0.40483 1.48699
25 2LBD REA 0.003259 0.43112 1.49813
26 1M2Z BOG 0.00458 0.46582 1.55642
27 3BQD DAY 0.001071 0.44792 1.56863
28 4P6X HCY 0.003477 0.42283 1.56863
29 3RY9 1CA 0.004521 0.40451 1.6
30 3N7S 3N7 0.02442 0.40692 1.73913
31 5APJ 76E 0.008564 0.4174 1.8797
32 5HCV 60R 0.002671 0.40046 1.94553
33 4O4Z N2O 0.02223 0.40946 1.94805
34 1KZN CBN 0.00001152 0.50503 1.95122
35 4EMV 0R9 0.00003654 0.50966 2.21239
36 4ZOM 4Q3 0.01341 0.41731 2.22222
37 3H4L ANP 0.00001482 0.48096 2.23048
38 4I4B NAD 0.04518 0.40586 2.23048
39 5L7G 6QE 0.001861 0.43887 2.29508
40 4GGL CJC 0.00003416 0.51186 2.32558
41 3KFC 61X 0.001718 0.45434 2.37154
42 3WYJ H78 0.02426 0.42227 2.37154
43 3GN8 DEX 0.006611 0.41021 2.40964
44 4RW3 TDA 0.0003978 0.49833 2.60223
45 2YJD YJD 0.001017 0.44037 2.60223
46 5EW9 5VC 0.0239 0.43699 2.60223
47 3OLL EST 0.002078 0.42661 2.60223
48 3VRV YSD 0.0188 0.41817 2.60223
49 1U3R 338 0.002481 0.41537 2.60223
50 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.02396 0.40911 2.60223
51 3QCP FAD 0.01096 0.40824 2.60223
52 1YYE 196 0.002125 0.4199 2.61194
53 4DM8 REA 0.00633 0.41458 2.62172
54 4V3I ASP LEU THR ARG PRO 0.005434 0.43531 2.72374
55 2ZKJ ADP 0.00007845 0.52655 2.97398
56 1S14 NOV 0.0002872 0.4313 3.09278
57 4HY1 19X 0.00000854 0.5464 3.34572
58 1NP7 FAD 0.005339 0.42568 3.34572
59 4ZBR DIF 0.01705 0.40689 3.34572
60 4ZBR NPS 0.01612 0.40689 3.34572
61 4LY9 1YY 0.04038 0.40073 3.34572
62 1YOK P6L 0.009623 0.42218 3.51562
63 4IGH 1EA 0.02722 0.42027 3.71747
64 4IGH FMN 0.02722 0.42027 3.71747
65 4IGH ORO 0.02722 0.42027 3.71747
66 5E7V M7E 0.008641 0.41722 3.71747
67 5LGA 6VH 0.01639 0.40995 3.71747
68 3MBG FAD 0.01534 0.40145 4.31655
69 4PL9 ADP 0.0004596 0.46604 4.37158
70 3GWN FAD 0.005628 0.41338 4.38596
71 4ZVI 4S4 0.00002847 0.48941 4.46097
72 1KIJ NOV 0.0004294 0.46385 4.46097
73 3TTZ 07N 0.0002321 0.45584 4.54545
74 1OQC FAD 0.009759 0.40757 4.8
75 4P8O 883 0.0001002 0.51006 4.81283
76 1ZXM ANP 0.00003796 0.43429 4.83271
77 2C78 PUL 0.02112 0.42082 4.83271
78 3T58 FAD 0.01134 0.41165 4.83271
79 4URL XAM 0.00002044 0.44801 4.92611
80 4RC8 STE 0.009472 0.40656 4.95496
81 4BIX ADP 0.0001036 0.44861 5.03356
82 4GCZ ADP 0.0001204 0.47192 5.20446
83 3G5D 1N1 0.01701 0.42416 5.20446
84 2XXP DSL 0.02565 0.42336 5.20446
85 1SR7 MOF 0.009663 0.41747 5.20446
86 4OAR 2S0 0.007309 0.40824 5.20446
87 4LXQ TYD 0.02459 0.40248 5.20446
88 4LXQ FON 0.02459 0.40248 5.20446
89 1GKZ ADP 0.0001578 0.48116 5.57621
90 4F4P 0SB 0.008135 0.44253 5.57621
91 4RIF 3R2 0.01754 0.4001 5.57621
92 2WR1 NAG 0.00002034 0.41715 5.94796
93 5B4B LP5 0.01642 0.40406 6.04839
94 1N83 CLR 0.008245 0.4125 6.3197
95 2HJ9 AI2 0.0217 0.40073 6.33484
96 5AZC PGT 0.04765 0.41386 6.69145
97 4TXJ THM 0.007182 0.42231 7.0632
98 1M13 HYF 0.01867 0.40385 7.0632
99 5U98 1KX 0.03024 0.4142 7.07071
100 1QZR ANP 0.00003352 0.52477 7.43494
101 1QZR CDX 0.0002485 0.52477 7.43494
102 5NTW 98N 0.01023 0.41504 7.43494
103 5LX9 OLB 0.009876 0.40023 7.43494
104 4A7W GTP 0.02461 0.40605 7.5
105 4HSU FAD 0.03698 0.40186 7.73196
106 5OCA 9QZ 0.002094 0.47694 7.80669
107 3F3E LEU 0.02581 0.40345 7.80669
108 3KDU NKS 0.03969 0.40188 7.80669
109 3FAL REA 0.001992 0.42095 8.27068
110 3FAL LO2 0.01713 0.40563 8.27068
111 1HN4 MJI 0.01725 0.43051 8.39695
112 2Z7I 742 0.03278 0.41724 8.55019
113 3D36 ADP 0.000001181 0.57651 8.60656
114 3V49 PK0 0.01407 0.40174 8.64662
115 3RUU 37G 0.007579 0.41855 8.73362
116 4URN NOV 0.0001768 0.50503 8.88889
117 4U63 FAD 0.01453 0.40527 9.29368
118 4BAE RWX 0.00001382 0.49964 9.7561
119 4B6C B5U 0.0001549 0.48151 10.2041
120 1JR8 FAD 0.01057 0.40438 10.2564
121 4XB4 45D 0.01161 0.40251 10.5263
122 5IDM ANP 0.000009237 0.53367 10.6145
123 4WGF HX2 0.003519 0.4515 11.7073
124 4HZ0 1AV 0.0002742 0.49782 12.2066
125 1I58 ADP 0.0003483 0.46615 12.6984
126 1I58 ACP 0.000271 0.4353 12.6984
127 2HJ3 FAD 0.009651 0.40452 14.4
128 2HKJ RDC 0.00000005416 0.51041 14.4981
129 4QC6 30N 0.001223 0.40002 14.5251
130 3A0T ADP 0.00008086 0.47007 15.1316
131 1TID ATP 0.000488 0.44654 16.1765
132 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.0202 0.41498 20
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