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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 (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 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 = 0.87 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 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 = 0.87 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
10 1QYE - CDY C10 H12 Cl N5 O2 c1nc2c(nc(....
11 1QY8 - RDI C18 H23 Cl O6 C[C@@H]1C[....
12 6D28 Kd = 200 nM NEC C12 H16 N6 O4 CCNC(=O)[C....
50% Homology Family (265)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6GQU - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 1UY7 ic50 > 200 uM PU4 C17 H21 N5 O CCCCn1c(nc....
3 3B24 Kd = 0.042 mM B2J C6 H10 N4 S CCSc1nc(nc....
4 3EKR Ki = 2.8 uM PY9 C18 H19 N O3 Cc1ccccc1[....
5 5J9X Kd = 0.00000145 M 6GC C20 H21 F N4 O4 CCCCN(C)C(....
6 3R4N Ki = 0.13 uM FU5 C15 H15 Cl F3 N3 O Cc1cc(nc(n....
7 2YEG - XQG C6 H6 N4 S CSc1c2c([n....
8 3OWD - MEY C24 H18 Cl N3 O5 S c1ccc2c(c1....
9 5LNY Kd = 42 nM 70K C25 H29 N5 O4 CN(c1ccc(c....
10 3BMY ic50 = 0.03 uM CXZ C19 H20 Cl N3 O4 c1cc2c(cc1....
11 3VHD Kd = 0.52 nM VHE C19 H23 N5 O2 S Cc1cc(c2cc....
12 2XJJ Kd = 0.31 uM L81 C19 H20 N2 O2 CC1(CNc2c1....
13 2YE3 - VXX C9 H10 O4 COc1cc(ccc....
14 6GPH - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
15 6EL5 Kd = 0.133 uM PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
16 1UY8 ic50 = 75 uM PU5 C17 H21 N5 O CCCCn1c(nc....
17 3T10 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
18 4CWR Ki = 0.005 uM HAJ C17 H12 F N5 O2 c1cc2c(c(c....
19 3EKO Ki = 0.2 uM PYU C11 H9 N O4 c1ccn(c1)C....
20 4XIP Ki = 235 nM 40W C18 H20 N2 O2 Cc1cn(c2c1....
21 1UYE ic50 > 200 uM PU9 C20 H22 Cl N5 O3 COc1cc(c(c....
22 4O07 Ki = 0.042 uM FGH C27 H35 N3 O2 CC(C)Cc1cc....
23 2JJC - LGA C4 H5 N3 c1cnc(nc1)....
24 2YI5 Kd = 39 nM YI5 C16 H13 Cl N2 O4 S COc1ccc(cc....
25 1UY9 ic50 = 15.3 uM PU6 C17 H19 N5 O2 CCCCn1c(nc....
26 6EI5 Kd = 3.83 nM B5Q C25 H23 N5 O CNCc1ccccc....
27 3OWB - BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
28 2YKB - YKB C23 H19 N5 O2 c1ccc2c(c1....
29 2QG2 Ki = 4 uM A91 C17 H15 N5 O2 Cc1cc(nc(n....
30 4B7P Kd = 0.346 nM 9UN C22 H22 N4 O7 CN1CCC(CC1....
31 4EFT ic50 = 85 uM EFT C16 H19 N3 O c1cc2c(cc1....
32 2WI6 ic50 = 0.23 uM ZZ6 C15 H12 Cl2 N4 O S CCNC(=O)c1....
33 2YEH - 2KU C9 H13 N5 O COCCCNc1c2....
34 6GR5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 4L94 - S46 C12 H16 N2 O2 CN1CCN(CC1....
36 6GPP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
37 2YKE - YKE C29 H19 N5 O c1cc(c2ccc....
38 4O04 Ki = 0.69 uM 2Q8 C21 H25 N3 O2 CC1(Cc2c(c....
39 2YE5 - 2A7 C7 H8 O3 COc1cc(cc(....
40 3FT5 ic50 = 15 uM MO8 C8 H11 N3 S Cc1c2c(nc(....
41 2XDU - LGA C4 H5 N3 c1cnc(nc1)....
42 2YEB - 2K4 C7 H6 N2 O c1cc2cn[nH....
43 3B26 Kd = 0.23 uM B2L C17 H15 N3 O Cc1cc(nc(n....
44 4XIQ Ki = 86 nM 40Y C20 H22 N2 O3 Cc1c2n(c3c....
45 3T0Z - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
46 6GQS - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
47 4L8Z ic50 = 18.7 uM RL1 C22 H17 Br N4 O3 c1ccc2c(c1....
48 2YK9 - YK9 C19 H11 N3 O c1ccc2c(c1....
49 6EYA Kd = 33 nM C4K C24 H21 N3 O4 Cc1cccc(c1....
50 5M4H - 7FX C14 H12 F3 N3 O3 c1cc(c(cc1....
51 4AWQ ic50 = 479 nM 592 C29 H32 N4 O3 Cc1c(cccc1....
52 2VCJ ic50 = 0.021 uM 2EQ C23 H24 Cl N3 O5 CCNC(=O)c1....
53 3RLR Ki = 0.03 uM 3RR C16 H12 Cl2 N4 O Cc1c(c2c(n....
54 2XDX Kd = 0.35 uM WOE C11 H10 Cl N3 O COc1ccccc1....
55 6ELO Kd = 0.514 uM BAW C18 H17 F N2 O2 CCc1cc(c(c....
56 3HEK Ki = 3.5 nM BD0 C22 H24 Cl F2 N2 O3 c1cc(ccc1C....
57 2XHT Kd = 1.1 uM C0Y C15 H21 N O3 CC(C)(C)c1....
58 2YEE - 2EC C7 H9 N5 CCn1cnc2c1....
59 3K98 Ki < 1 nM 1RC C18 H17 Cl N2 O4 CCNC(=O)[C....
60 3INX ic50 = 0.022 uM JZC C24 H30 N2 O6 c1c(cc(c2c....
61 2WI3 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
62 3B27 Kd = 6.9 uM B2T C10 H9 Cl N4 S CSc1nc(nc(....
63 4BQG - 50Q C12 H8 Cl2 O3 c1cc(c(cc1....
64 1UYD ic50 > 200 uM PU8 C19 H24 Cl N5 O3 CCCCn1c(nc....
65 2FWZ ic50 = 50 nM H71 C18 H21 I N6 O2 S CC(C)NCCCn....
66 2BYI ic50 = 0.461 uM 2DD C17 H15 Cl N4 O5 S c1cc(ccc1C....
67 4XIT Ki = 41 nM 40Z C25 H26 Cl N3 O3 Cc1c2n(c3c....
68 3VHA Kd = 40 nM VHA C21 H21 N3 O2 S Cc1ccc2cc1....
69 5J8U Kd = 0.00000145 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
70 5J6N - 6FF C18 H19 F N4 O5 S CCCN(C)S(=....
71 5FNC Kd = 77 uM IEE C12 H13 Cl N4 Cc1ccc(cc1....
72 5J6M Kd = 0.00000145 M 6FJ C21 H17 F N4 O5 CN(Cc1ccco....
73 1UYG ic50 = 53.5 uM PU2 C14 H14 F N5 O2 COc1ccc(c(....
74 3D0B Kd = 0.29 uM SNX C22 H23 N3 O3 COCCNc1cc(....
75 2WI4 ic50 = 1.56 uM ZZ4 C16 H11 Cl2 N5 c1ccc(cc1)....
76 2YEJ - XQK C9 H9 N3 O3 Cc1c(c([nH....
77 4AWO ic50 = 24 nM 99B C29 H37 N5 O3 CC[C@@H](C....
78 1UYI ic50 = 4.1 uM PUZ C19 H20 F N5 O2 COc1ccc(c(....
79 1BYQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
80 1UY6 ic50 > 200 uM PU3 C19 H25 N5 O3 CCCCn1c(nc....
81 4CWF Ki = 32.4 uM H05 C12 H13 N5 CCCc1nc2cc....
82 4W7T ic50 = 0.9 uM 3JC C15 H15 N3 O Cc1c2c(nc(....
83 2XJX Kd = 0.71 nM XJX C24 H31 N3 O3 CC(C)c1cc(....
84 4AWP ic50 = 81 nM 99A C30 H33 N5 O3 Cc1cc(c(cc....
85 2XJG Kd = 0.015 uM XJG C19 H21 N O3 CC(C)c1cc(....
86 4CWT Ki = 0.179 uM IK9 C19 H17 F N6 O3 c1cc2c(cc1....
87 4O09 Ki = 0.02 uM 2R6 C24 H30 N2 O2 Cc1cn(c2c1....
88 2BT0 ic50 = 5.7 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
89 2QG0 Ki = 1.9 uM A94 C17 H19 N5 O4 S Cc1cc(nc(n....
90 2XK2 Kd = 10 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
91 3R91 ic50 = 0.092 uM 06H C25 H32 N4 O3 Cc1c2n(c3c....
92 2CCS ic50 = 2 uM 4BH C13 H15 Cl N4 O2 c1c(c(cc(c....
93 2YKJ - YKJ C25 H18 N6 O c1ccc2c(c1....
94 6GPY - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
95 5OCI Kd = 9 nM 9R8 C27 H28 N4 O3 Cc1cccc(c1....
96 4FCP - 42C C7 H9 N5 CN(C)c1c2c....
97 5J2X Kd = 0.00000145 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
98 3WHA Kd = 0.48 nM WHA C19 H18 Cl N5 O2 S c1cc2c3c(c....
99 6GR3 - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
100 6EY8 Kd = 1.55 uM C4T C23 H20 Cl N3 O2 CN(Cc1ccc(....
101 2YEA - 2A9 C8 H10 O3 COc1ccc(cc....
102 2YI7 Kd = 4.8 nM BZ8 C16 H13 Cl N2 O3 S CCOc1ccc(c....
103 2YE2 - XQI C9 H10 O4 COC(=O)Cc1....
104 6F1N Kd = 0.547 uM C8W C20 H19 N5 O5 S COc1ccc(cc....
105 4CWO Ki = 6.1 uM T62 C16 H13 N5 O2 c1ccc2c(c1....
106 5J8M Kd = 0.00000145 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
107 4U93 ic50 = 0.013 uM 990 C20 H18 F N5 O2 Cc1c2c(nc(....
108 4CWS Ki = 0.012 uM G3R C19 H18 N6 O3 c1cc2c(cc1....
109 2BYH ic50 = 0.258 uM 2D7 C18 H14 Cl N3 O4 CC(=O)c1cc....
110 4EGI ic50 = 150 uM B2J C6 H10 N4 S CCSc1nc(nc....
111 1OSF - KOS C32 H48 N4 O8 C[C@H]1C[C....
112 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1[....
113 2YED - ADE C5 H5 N5 c1[nH]c2c(....
114 6CEO - D57 C22 H22 N2 O6 COC(=O)c1c....
115 2YKC - YKC C25 H17 N5 O c1ccc2c(c1....
116 6GPT - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
117 5VYY Kd = 0.62 uM 9QY C20 H19 Cl N2 O4 COC(=O)c1c....
118 2WI2 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
119 6GPF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
120 2YE7 - 2GA C8 H10 N4 S3 Cc1c(c(n[n....
121 1UYF ic50 = 30 uM PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
122 3VHC Kd = 1.3 nM VHC C22 H22 N4 O2 S Cc1cc(c2cc....
123 2YK2 - YJX C18 H14 N4 O c1ccc2c(c1....
124 5J64 Kd = 0.00000145 M 6G7 C14 H10 F N3 O3 c1ccc(c(c1....
125 2XHR Kd = 0.0048 uM C0P C16 H17 Cl3 N4 O2 c1c(c(cc(c....
126 3R92 ic50 = 0.883 uM 06J C26 H34 N4 O2 Cc1c2n(c3c....
127 2CCT ic50 = 6.3 uM 2E1 C16 H20 Cl N5 O3 CCNC(=O)c1....
128 4XIR Ki = 115 nM 40X C23 H27 Cl N2 O3 CCC[C@H]1C....
129 4CWN Ki = 2.6 uM 6LV C18 H17 N5 O2 COc1cc(cc(....
130 1YET - GDM C29 H40 N2 O9 C[C@H]1C[C....
131 3QDD ic50 = 5.1 nM 94M C14 H15 Cl N6 O Cc1cnc(c(c....
132 6GPO - CMP C10 H12 N5 O6 P c1nc(c2c(n....
133 2H55 - DZ8 C19 H22 F I N6 O2 CC(C)NCCCn....
134 1UYK ic50 = 17.1 uM PUX C17 H18 F N5 O2 CCCCn1c(nc....
135 2XDS - MT0 C9 H7 Cl N2 Cc1c2ccccc....
136 2WI1 ic50 > 4000 uM ZZ2 C8 H13 N3 O2 Cc1cc(nc(n....
137 4FCR Kd = 0.4 nM 0TM C19 H18 Cl N5 O3 S CN(C)C(=O)....
138 5FNF Kd = 700 uM TQL C12 H10 N2 O3 c1cc(cnc1)....
139 5J27 Kd = 0.00000145 M 6FF C18 H19 F N4 O5 S CCCN(C)S(=....
140 2YEC - XQ0 C8 H8 N2 O Cc1c2ccc(c....
141 4CWQ Ki = 0.088 uM W2D C17 H14 N6 O4 S c1cc2c(cc1....
142 2YE4 - 2FY C9 H10 O3 CCC(=O)c1c....
143 2BSM ic50 = 1.5 uM BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
144 2YKI Kd = 0.35 nM YKI C27 H18 N6 O c1ccc2c(c1....
145 3RLQ Ki = 0.04 uM 3RQ C15 H10 Cl2 N4 O Cc1nc(c2c(....
146 3MNR - SD1 C27 H31 N3 O5 Cc1cc2c(n1....
147 3K99 Ki = 60 nM PFT C15 H13 N O3 c1ccc2c(c1....
148 5LNZ - 70Z C25 H31 N5 O4 CCCCN(C)C(....
149 5J20 Kd = 0.00000145 M 6FJ C21 H17 F N4 O5 CN(Cc1ccco....
150 6GQR - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
151 2YEF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
152 3B28 Kd = 0.0034 uM B2X C16 H13 Cl N4 O S CSc1nc(nc(....
153 3R4P Ki = 0.011 uM FU7 C21 H21 Cl2 F2 N7 O2 CC(CNC(=O)....
154 4NH8 Ki = 3 nM 2LC C22 H26 F N3 O3 Cc1cn(c2c1....
155 6ELN Kd = 0.9 uM P4A C17 H16 N2 O3 Cc1c(c(n[n....
156 2XDK Kd = 250 uM XDK C9 H8 N4 c1cc(cnc1)....
157 2VCI ic50 = 0.021 uM 2GJ C26 H31 N3 O5 CCNC(=O)c1....
158 5M4E - 7F9 C18 H20 N2 O5 CCNC(=O)CN....
159 3QTF ic50 = 0.11 uM 05S C24 H32 N4 O2 Cc1c2n(c3c....
160 6EYB Kd = 4.22 uM C3Z C23 H18 N4 O c1ccc(cc1)....
161 2WI5 ic50 = 0.9 uM ZZ5 C17 H15 N5 O2 S CCOc1ccc(c....
162 2XAB Kd = 0.54 nM VHD C18 H19 N O3 CC(C)c1cc(....
163 2UWD Kd = 4.5 nM 2GG C19 H17 Cl N2 O5 CCNC(=O)c1....
164 1UYH ic50 = 14.3 uM PU0 C18 H22 F N5 O2 CCCCn1c(nc....
165 6GP8 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
166 2XDL Kd = 790 uM 2DL C12 H17 N O3 CCN(CC)C(=....
167 5J82 Kd = 0.00000145 M 6GV C18 H19 F N4 O5 S CC(C)N(C)S....
168 4L91 - X29 C12 H7 Br Cl N3 O2 c1cc2nnc(n....
169 6GR1 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
170 6GQ6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
171 3RKZ ic50 = 0.083 uM 06T C28 H39 N5 O3 Cc1c2n(c3c....
172 5LO0 - 70N C28 H26 F2 N6 O3 S CN1CCN(CC1....
173 4EEH ic50 = 45 uM HH6 C13 H10 N2 O2 c1cc(ccc1c....
174 2YE8 - 2D3 C9 H9 N3 O3 Cc1c(c(n[n....
175 2YI6 - 6QM C18 H18 N2 O3 S CCc1cc(c(c....
176 2YJX - YJX C18 H14 N4 O c1ccc2c(c1....
177 4CWP Ki = 0.17 uM TV2 C17 H13 N5 O2 c1ccc2c(c1....
178 4NH7 Ki = 4 nM HIE C23 H27 F3 N4 O3 CC1(Cc2c(c....
179 6EY9 Kd = 1.24 uM C4N C24 H22 Cl N3 O2 Cc1cccc(c1....
180 4EFU ic50 = 0.25 uM EFU C24 H23 N3 O2 Cc1cccc(c1....
181 5NYH Kd = 18.7 nM 9EK C24 H27 N5 O4 CN(c1ccc(c....
182 2YJW - YJW C16 H13 N O3 Cc1c(c(no1....
183 4O05 Ki = 0.037 uM 2Q9 C26 H34 N4 O2 CC(C)Nc1cc....
184 3B25 Kd = 0.86 uM B2K C12 H13 N3 O2 S Cc1ccc(cc1....
185 3OW6 - MEX C13 H10 N2 O3 c1ccc2c(c1....
186 3FT8 ic50 = 0.03 uM MOJ C20 H18 F N5 O Cc1c2c(nc(....
187 4EGH ic50 = 550 uM 0OY C11 H13 N O3 c1cc(ccc1C....
188 5ZR3 ic50 = 98 nM 9J0 C24 H24 N8 O Cc1cc(ccc1....
189 3INW ic50 = 0.039 uM JZB C24 H29 Cl N2 O6 c1c(c2c(c(....
190 3HHU ic50 = 41 nM 819 C21 H24 N4 O4 S CCOC(=O)NC....
191 6GPR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
192 4BQJ - XKL C18 H15 N3 O7 CCNC(=O)c1....
193 4O0B Ki = 0.005 uM 2QA C25 H30 N2 O2 Cc1cn(c2c1....
194 4JQL ic50 = 1 uM VJ6 C28 H41 N3 O9 C[C@H]1/C=....
195 1UYC ic50 = 41 uM PU7 C18 H23 N5 O2 CCCCn1c(nc....
196 2YE9 - 2D4 C20 H15 N O4 S2 c1ccc2c(c1....
197 2FWY ic50 = 200 nM H64 C18 H21 Br N6 O2 S CC(C)NCCCn....
198 3R4M Ki = 1.2 uM WOE C11 H10 Cl N3 O COc1ccccc1....
199 6ELP Kd = 0.236 uM BA8 C22 H18 Cl N3 O2 c1ccc(c(c1....
200 5J86 Kd = 0.00000145 M 6GW C22 H20 N4 O4 S Cc1ccccc1N....
201 4EGK ic50 = 40 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
202 5FND Kd = 320 uM IQ5 C10 H11 N3 O S Cc1cc2c(cc....
203 3BM9 ic50 = 0.19 uM BXZ C13 H8 Br N O4 c1cc2c(cc1....
204 4FCQ Kd = 0.156 uM 2N6 C16 H14 N4 S Cc1ccc(c(c....
205 5GGZ ic50 = 0.056 uM 6TN C19 H23 N3 O4 CCOc1ncc2c....
206 1TC0 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
207 1U2O - NEC C12 H16 N6 O4 CCNC(=O)[C....
208 1TC6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
209 1U0Z - RDC C18 H17 Cl O6 C[C@@H]1C[....
210 1TBW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
211 6ASQ - VC4 C22 H20 Cl N O4 COC(=O)c1c....
212 1YT0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
213 2EXL - GDM C29 H40 N2 O9 C[C@H]1C[C....
214 2GFD Kd = 0.87 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
215 2YI0 Kd = 7.5 nM YI0 C15 H11 Cl N2 O3 S COc1ccc(cc....
216 2QFO Ki = 18 uM A13 C6 H6 F3 N3 Cc1cc(nc(n....
217 2WI7 ic50 = 0.058 uM 2KL C21 H23 Cl2 N5 O2 S CCNC(=O)c1....
218 2YEI - XQK C9 H9 N3 O3 Cc1c(c([nH....
219 5J6L Kd = 0.00000145 M 6GC C20 H21 F N4 O4 CCCCN(C)C(....
220 5ODX Kd = 195 nM 9RZ C26 H31 N5 O5 CN(c1ccc(c....
221 3RLP Kd = 0.084 uM 3RP C12 H11 Cl2 N3 O Cc1cc(nc(n....
222 2IOR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
223 4XDM - GDM C29 H40 N2 O9 C[C@H]1C[C....
224 4XC0 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
225 4XCJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
226 4XCL - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
227 4XD8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
228 1QYE - CDY C10 H12 Cl N5 O2 c1nc2c(nc(....
229 1QY8 - RDI C18 H23 Cl O6 C[C@@H]1C[....
230 6D28 Kd = 200 nM NEC C12 H16 N6 O4 CCNC(=O)[C....
231 2BRC ic50 = 7.1 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
232 4CE3 - L4V C18 H22 Cl N O4 CN1CCC/C=C....
233 2VW5 Ki = 3 nM BC6 C28 H42 N2 O6 C[C@H]1CCC....
234 4ASA - 59C C32 H45 N3 O8 C[C@H]1C[C....
235 1BGQ Kd = 2.7 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
236 2XX2 - 13C C17 H20 Cl N O4 c1c(c2c(c(....
237 2WEP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
238 2WER Kd = 90 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
239 2YGA Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
240 2FXS Kd = 0.52 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
241 2XX4 - 13I C20 H26 Cl N O6 CCO[C@H]([....
242 1AM1 Kd = 132 mM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
243 2XD6 ic50 = 0.011 uM XD6 C18 H19 Cl O6 c1c(c2c(c(....
244 2CGF Kd = 0.39 uM P2N C17 H19 Cl O5 c1c(c2c(c(....
245 1AMW Kd = 29 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
246 4ASG - 814 C35 H44 N2 O9 C[C@H]1C[C....
247 1A4H - GDM C29 H40 N2 O9 C[C@H]1C[C....
248 4CE2 - BO5 C19 H24 Cl N O4 CN1CC/C=C/....
249 2BRE ic50 < 1 uM KJ2 C18 H18 Cl N3 O3 c1cc(ccc1c....
250 2IWX Kd = 0.21 uM M1S C18 H21 Cl O5 c1c(c2c(c(....
251 2XX5 - 13N C25 H27 Cl N2 O5 c1ccc(cc1)....
252 2YGF Kd = 12 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
253 2VWC Ki = 0.24 uM BC2 C30 H42 N2 O8 C[C@H]1C[C....
254 4CE1 - 7FK C20 H26 Cl N O4 CN1CC/C=C/....
255 2WEQ Kd = 1.27 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
256 2YGE Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
257 5F5R - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
258 3NMQ - 7PP C21 H24 Cl N5 O2 Cc1cnc(c(c....
259 5UCJ Kd = 0.44 uM KU3 C19 H17 F N2 O3 CC(C)c1cc(....
260 1UYM - PU3 C19 H25 N5 O3 CCCCn1c(nc....
261 5UC4 Kd = 0.35 uM 83S C19 H19 N O3 CC(C)c1cc(....
262 3K60 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
263 1YC3 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
264 1YC4 Kd = 0.28 uM 43P C14 H14 N4 O2 CCc1cc(c(c....
265 1YC1 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NEC; Similar ligands found: 215
No: Ligand ECFP6 Tc MDL keys Tc
1 NEC 1 1
2 3DH 0.573333 0.850746
3 ADN 0.565217 0.876923
4 RAB 0.565217 0.876923
5 XYA 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 AMP 0.5 0.743243
24 LMS 0.5 0.654762
25 AP5 0.5 0.746667
26 A2D 0.5 0.746667
27 A 0.5 0.743243
28 ARX 0.5 0.776316
29 B4P 0.5 0.746667
30 ABM 0.5 0.746667
31 5X8 0.5 0.811594
32 SON 0.494118 0.717949
33 A3S 0.494118 0.865672
34 S4M 0.493976 0.74359
35 NVA 2AD 0.488636 0.857143
36 SA8 0.488636 0.794521
37 CA0 0.488372 0.75
38 BA3 0.488095 0.746667
39 DSH 0.487805 0.791667
40 3AM 0.4875 0.753425
41 7D7 0.486111 0.791045
42 NVA LMS 0.484211 0.651685
43 TSB 0.483871 0.690476
44 A5A 0.483516 0.678571
45 SAH 0.483146 0.788732
46 G5A 0.483146 0.674419
47 HEJ 0.482759 0.746667
48 SFG 0.482759 0.797101
49 ATP 0.482759 0.746667
50 ADP 0.482353 0.746667
51 A3N 0.481928 0.865672
52 ZAS 0.481481 0.788732
53 LEU LMS 0.479167 0.633333
54 GEK 0.478723 0.756757
55 ANP 0.477778 0.727273
56 SAM 0.477778 0.75
57 5FA 0.477273 0.746667
58 PRX 0.477273 0.75
59 AQP 0.477273 0.746667
60 AN2 0.476744 0.736842
61 OVE 0.47561 0.736842
62 SRA 0.47561 0.705128
63 2AM 0.475 0.767123
64 0UM 0.473684 0.833333
65 4AD 0.473684 0.730769
66 NSS 0.473684 0.655172
67 54H 0.473118 0.662791
68 VMS 0.473118 0.662791
69 52H 0.473118 0.655172
70 EEM 0.472527 0.75
71 5AL 0.472527 0.76
72 AU1 0.471264 0.727273
73 MHZ 0.471264 0.734177
74 M33 0.471264 0.76
75 AP2 0.470588 0.717949
76 A12 0.470588 0.717949
77 MAO 0.470588 0.7125
78 AOC 0.46988 0.797101
79 53H 0.468085 0.655172
80 DAL AMP 0.468085 0.76
81 8X1 0.468085 0.651685
82 SAI 0.466667 0.777778
83 VRT 0.466667 0.869565
84 SO8 0.466667 0.895522
85 2VA 0.465909 0.880597
86 K15 0.463918 0.786667
87 9ZA 0.463158 0.721519
88 9ZD 0.463158 0.721519
89 SMM 0.462366 0.721519
90 SSA 0.462366 0.674419
91 GAP 0.461538 0.773333
92 APR 0.460674 0.746667
93 AR6 0.460674 0.746667
94 APC 0.460674 0.717949
95 3AD 0.460526 0.833333
96 AT4 0.45977 0.717949
97 A7D 0.45977 0.8
98 A03 0.458333 0.779221
99 LSS 0.458333 0.640449
100 AD9 0.455556 0.727273
101 SAP 0.455556 0.708861
102 A5D 0.455556 0.785714
103 AGS 0.455556 0.708861
104 ADX 0.454545 0.674699
105 SXZ 0.454545 0.75
106 DLL 0.453608 0.736842
107 62X 0.453608 0.74359
108 A3P 0.453488 0.72
109 5CA 0.452632 0.674419
110 50T 0.449438 0.736842
111 ACP 0.449438 0.727273
112 OAD 0.44898 0.773333
113 OOB 0.447917 0.736842
114 8QN 0.447917 0.76
115 SRP 0.446809 0.74026
116 A02 0.446281 0.776316
117 CC5 0.445946 0.818182
118 ACK 0.445783 0.760563
119 TAT 0.445652 0.717949
120 ACQ 0.445652 0.727273
121 T99 0.445652 0.717949
122 7D5 0.444444 0.688312
123 P5A 0.444444 0.644444
124 WAQ 0.444444 0.7
125 DSZ 0.443299 0.655172
126 PAJ 0.443299 0.746835
127 1ZZ 0.44 0.707317
128 9K8 0.44 0.651685
129 3OD 0.44 0.773333
130 TXA 0.44 0.763158
131 PAP 0.43956 0.733333
132 RBY 0.43956 0.717949
133 ADP PO3 0.43956 0.743243
134 ADV 0.43956 0.717949
135 AHX 0.438776 0.734177
136 ARG AMP 0.438095 0.698795
137 MAP 0.4375 0.708861
138 D3Y 0.4375 0.84058
139 MYR AMP 0.435644 0.707317
140 3UK 0.434343 0.727273
141 9X8 0.434343 0.730769
142 5SV 0.43299 0.7125
143 6YZ 0.431579 0.727273
144 5F1 0.43038 0.753623
145 GSU 0.43 0.636364
146 3NZ 0.43 0.830986
147 B5V 0.43 0.717949
148 KAA 0.43 0.651685
149 QQY 0.428571 0.72
150 SP1 0.428571 0.679487
151 UHB 0.428571 0.797297
152 AMO 0.428571 0.74026
153 RP1 0.428571 0.679487
154 8PZ 0.427184 0.655172
155 YLP 0.425926 0.731707
156 ME8 0.425743 0.686747
157 NB8 0.425743 0.7125
158 PTJ 0.425743 0.7125
159 AAT 0.425532 0.77027
160 7D3 0.425287 0.692308
161 00A 0.424242 0.7
162 3L1 0.423077 0.797101
163 3D1 0.423077 0.797101
164 A22 0.42268 0.736842
165 7D4 0.422222 0.692308
166 ATF 0.421053 0.717949
167 ALF ADP 0.421053 0.6875
168 ADP ALF 0.421053 0.6875
169 KH3 0.420561 0.8
170 2BA 0.420455 0.716216
171 CMP 0.420455 0.726027
172 A2P 0.420455 0.72973
173 TYR AMP 0.419048 0.708861
174 S8M 0.418367 0.733333
175 OMR 0.418182 0.719512
176 VO4 ADP 0.416667 0.714286
177 QQX 0.416667 0.710526
178 ADP VO4 0.416667 0.714286
179 PR8 0.415842 0.716049
180 LAD 0.415842 0.725
181 NOC 0.415584 0.815385
182 YLB 0.414414 0.731707
183 A1R 0.414141 0.74359
184 ADQ 0.414141 0.75
185 A3R 0.414141 0.74359
186 B5M 0.413462 0.730769
187 B5Y 0.413462 0.730769
188 FA5 0.413462 0.717949
189 2A5 0.413043 0.705128
190 JB6 0.411765 0.679012
191 FYA 0.411765 0.714286
192 7MD 0.411215 0.728395
193 PPS 0.410526 0.654762
194 XAH 0.409524 0.707317
195 YSA 0.409524 0.636364
196 ATR 0.408602 0.743243
197 KB1 0.407767 0.76
198 25L 0.407767 0.736842
199 DQV 0.407407 0.76
200 4YB 0.407407 0.622222
201 A6D 0.405941 0.696203
202 4UV 0.40566 0.708861
203 25A 0.40404 0.723684
204 9SN 0.403846 0.691358
205 D5M 0.402299 0.688312
206 DA 0.402299 0.688312
207 7C5 0.401869 0.746667
208 YLC 0.401786 0.728395
209 7MC 0.401786 0.731707
210 V3L 0.4 0.723684
211 6MD 0.4 0.863636
212 ARJ 0.4 0.8
213 48N 0.4 0.734177
214 AYB 0.4 0.722892
215 YAP 0.4 0.708861
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: 76
This union binding pocket(no: 1) in the query (biounit: 2gfd.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4MGA 27L None
2 1UO5 PIH None
3 5TVI MYR None
4 1ID0 ANP None
5 1UO4 PIH None
6 4O4Z N2O 1.94805
7 1KZN CBN 1.95122
8 3KP6 SAL 1.98676
9 5J6A P46 2.11864
10 2GWH PCI 2.11864
11 2WSB NAD 2.11864
12 3H4L ANP 2.54237
13 2GBB CIT 2.5641
14 1XZ3 ICF 2.87356
15 4URL XAM 2.9661
16 4ZVI 4S4 2.9661
17 4RW3 TDA 2.9661
18 5FYR INS 2.9661
19 1S14 NOV 3.09278
20 2ZKJ ADP 3.38983
21 3AQT RCO 3.38983
22 1HZP DAO 3.38983
23 4EMV 0R9 3.9823
24 2D5X L35 4.10959
25 4GGL CJC 4.18605
26 5CKS GAL 4.23729
27 3X01 AMP 4.23729
28 4PL9 ADP 4.37158
29 3TTZ 07N 4.54545
30 4HY1 19X 4.66102
31 4OKD GLC GLC GLC 4.66102
32 4P8O 883 4.81283
33 2C2A ADP 5.08475
34 1KIJ NOV 5.08475
35 6CB2 OLC 5.9322
36 2YLD CMO 6.29921
37 1GKZ ADP 6.35593
38 1ZED PNP 6.35593
39 4BIX ADP 6.35593
40 1VAY AZA 6.77966
41 1SGJ OAA 6.77966
42 1LTI GAL 6.79612
43 5C1M OLC 7.2
44 1ZXM ANP 7.20339
45 1T0S BML 7.20339
46 5FH7 5XL 7.25806
47 5A4W QCT 7.54717
48 4GCZ ADP 7.62712
49 5NM7 GLY 7.62712
50 4RFM 3P6 7.62712
51 1Y8O ADP 8.05085
52 1QZR ANP 8.47458
53 1QZR CDX 8.47458
54 3D36 ADP 8.8983
55 4OGQ 1O2 8.8983
56 4OGQ 7PH 8.8983
57 1S16 ANP 9.32203
58 5ZCO CHD 9.41177
59 1JGS SAL 9.42029
60 4BAE RWX 9.7561
61 5LX9 OLB 10.1695
62 4B6C B5U 10.2041
63 4URN NOV 10.2222
64 3E70 GDP 10.5932
65 5IDM ANP 10.6145
66 4HZ0 1AV 12.2066
67 1I58 ACP 12.6984
68 1I58 ADP 12.6984
69 1TH8 ADP 14.4828
70 1TID ATP 16.1765
71 2HKJ RDC 16.5254
72 5OF9 ANP 18.6441
73 4KBY C2E 20.2899
74 1KJ1 MAN 22.0183
75 5LWY OLB 23.3645
76 1B63 ANP 25.4237
Pocket No.: 2; Query (leader) PDB : 2GFD; Ligand: RDA; Similar sites found with APoc: 111
This union binding pocket(no: 2) in the query (biounit: 2gfd.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1NF8 BOG None
2 4V1F BQ1 None
3 5N8V KZZ None
4 4MGD 27N None
5 5DXE EST None
6 3UUD EST None
7 5HYR EST None
8 5WGD EST None
9 5WGQ EST None
10 2QA8 GEN None
11 4TV1 36M None
12 5ET3 60C None
13 5DXG EST None
14 4TUZ 36J None
15 4MGB XDH None
16 3UUA 0CZ None
17 5DX3 EST None
18 4MG7 27H None
19 3RET PYR None
20 2QZO KN1 None
21 4MG8 27J None
22 3GXZ BMA MAN MAN MAN None
23 2Q1H AS4 0.847458
24 2YJD YJD 1.27119
25 3OLL EST 1.27119
26 1U3R 338 1.27119
27 4J26 EST 1.27119
28 3PMA SCR 1.27119
29 1M2Z BOG 1.69492
30 4DE3 DN8 1.69492
31 1TV5 N8E 1.69492
32 3O03 GCO 1.69492
33 3RY9 1CA 1.69492
34 1NHZ 486 1.69492
35 3CHT 4NB 2.11864
36 1E4I NFG 2.11864
37 1OYJ GSH 2.1645
38 2PW0 TRC 2.54237
39 3LA3 2FT 2.54237
40 2XHK AKG 2.7027
41 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.72109
42 3GUZ PAF 2.84091
43 6DIO CIT 2.9661
44 1YYE 196 2.9661
45 4V3I ASP LEU THR ARG PRO 3.38983
46 3T3Z 9PL 3.38983
47 4YKI GLY 3.38983
48 3KU0 ADE 3.38983
49 2XDQ MGX 3.38983
50 3KVY URA 3.38983
51 1XX4 BAM 3.81356
52 5XJ7 87O 3.9801
53 3N7S 3N7 4.16667
54 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 4.23729
55 1N46 PFA 4.23729
56 1PCA CIT 4.23729
57 5I8F ML1 4.24242
58 2CB8 MYA 4.5977
59 1J78 OLA 4.66102
60 3RG9 WRA 4.66102
61 5X13 HC4 4.78723
62 5X3R 7Y3 4.87805
63 1CBK ROI 5
64 1H0A I3P 5.06329
65 3O01 DXC 5.08475
66 5OLK DTP 5.08475
67 1M3U KPL 5.08475
68 5AZC PGT 5.08475
69 5EOO CIT 5.50847
70 3EHG ATP 6.25
71 1XVB 3BR 6.35593
72 4MRP GSH 6.35593
73 5JWC 4W0 6.35593
74 2BJ4 OHT 6.35593
75 2BHW NEX 6.46552
76 3NB0 G6P 6.77966
77 2WR1 NAG 6.77966
78 4F4P 0SB 6.77966
79 1LTT GAL BGC 6.79612
80 5N26 CPT 7.14286
81 4G86 BNT 7.20339
82 5XQL C2E 7.20339
83 5Z3I ADE 7.20339
84 5N1X 8HH 7.62712
85 1EWF PC1 7.62712
86 4A7W GTP 7.62712
87 3EHH ADP 7.79817
88 1HBK MYR 7.86517
89 1O68 KIV 8
90 2H7C SIA 8.05085
91 2JAP J01 8.47458
92 2OG2 MLI 8.47458
93 5IUY BOG 8.60927
94 6GMN F4E 8.64198
95 4OIV XX9 8.84956
96 5OCA 9QZ 8.8983
97 4OGQ UMQ 8.8983
98 6BR8 6OU 9.32203
99 3FAL REA 9.74576
100 1FX8 BOG 9.74576
101 1DTL BEP 10.559
102 3LN9 FLC 12.2302
103 2HHP FLC 12.7119
104 4F4S EFO 13.1579
105 5OSW DIU 13.5593
106 2WOR 2AN 14
107 4WGF HX2 14.6341
108 2BCG GER 14.8305
109 2HFK E4H 15.9875
110 3RV5 DXC 21.3483
111 3KPE TM3 31.3725
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