Receptor
PDB id Resolution Class Description Source Keywords
6D28 1.75 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF THE N-DOMAIN OF THE ER HSP90 CHAPERONE COMPLEX WITH THE SPECIFIC LIGAND NECA CANIS LUPUS FAMILIARIS HSP90 GRP94 NECA INHIBITOR CHAPERONE
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
M2M A:402;
 Invalid;
 none;
 submit data
134.174 C6 H14 O3 COCCO...
NEC A:401;
 Valid;
 none;
 Kd = 200 nM
308.293 C12 H16 N6 O4 CCNC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6CYI 1.76 Å NON-ENZYME: FOLDING GRP94 N-DOMAIN BOUND TO NEOCA CANIS LUPUS FAMILIARIS HSP90 GRP94 ENDOPLASMIC RETICULUM CHAPERONE INHIBITOR CINHIBITOR COMPLEX
Ref.: NECA DERIVATIVES EXPLOIT THE PARALOG-SPECIFIC PROPE THE SITE 3 SIDE POCKET OF GRP94, THE ENDOPLASMIC RE HSP90. J.BIOL.CHEM. V. 294 16010 2019
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 1QYE - CDY C10 H12 Cl N5 O2 c1nc2c(nc(....
2 6CYI Kd = 9.1 uM N5O C12 H16 N6 O5 c1nc(c2c(n....
3 1QY8 - RDI C18 H23 Cl O6 C[C@@H]1C[....
4 6D28 Kd = 200 nM NEC C12 H16 N6 O4 CCNC(=O)[C....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1TC0 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 1U2O - NEC C12 H16 N6 O4 CCNC(=O)[C....
3 1TC6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 1U0Z - RDC C18 H17 Cl O6 C[C@@H]1C[....
5 1TBW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 6ASQ - VC4 C22 H20 Cl N O4 COC(=O)c1c....
7 1YT0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 2EXL - GDM C29 H40 N2 O9 C[C@H]1C[C....
9 2GFD Kd = 0.52 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
10 1QYE - CDY C10 H12 Cl N5 O2 c1nc2c(nc(....
11 6CYI Kd = 9.1 uM N5O C12 H16 N6 O5 c1nc(c2c(n....
12 1QY8 - RDI C18 H23 Cl O6 C[C@@H]1C[....
13 6D28 Kd = 200 nM NEC C12 H16 N6 O4 CCNC(=O)[C....
50% Homology Family (279)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6GQU - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 1UY7 ic50 > 200 uM PU4 C17 H21 N5 O CCCCn1c(nc....
3 3B24 Kd = 0.042 mM B2J C6 H10 N4 S CCSc1nc(nc....
4 3EKR Ki = 0.03 uM PY9 C18 H19 N O3 Cc1ccccc1[....
5 5J9X Kd = 0.000000064 M 6GC C20 H21 F N4 O4 CCCCN(C)C(....
6 3R4N Ki = 0.13 uM FU5 C15 H15 Cl F3 N3 O Cc1cc(nc(n....
7 2YEG - XQG C6 H6 N4 S CSc1c2c([n....
8 3OWD - MEY C24 H18 Cl N3 O5 S c1ccc2c(c1....
9 5LNY Kd = 42 nM 70K C25 H29 N5 O4 CN(c1ccc(c....
10 3BMY ic50 = 0.03 uM CXZ C19 H20 Cl N3 O4 c1cc2c(cc1....
11 3VHD Kd = 0.52 nM VHE C19 H23 N5 O2 S Cc1cc(c2cc....
12 2XJJ Kd = 0.31 uM L81 C19 H20 N2 O2 CC1(CNc2c1....
13 2YE3 - VXX C9 H10 O4 COc1cc(ccc....
14 6GPH - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
15 6EL5 Kd = 0.000000064 M PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
16 1UY8 ic50 = 75 uM PU5 C17 H21 N5 O CCCCn1c(nc....
17 3T10 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
18 4CWR Ki = 0.005 uM HAJ C17 H12 F N5 O2 c1cc2c(c(c....
19 3EKO Ki = 0.2 uM PYU C11 H9 N O4 c1ccn(c1)C....
20 4XIP Ki = 235 nM 40W C18 H20 N2 O2 Cc1cn(c2c1....
21 1UYE ic50 > 200 uM PU9 C20 H22 Cl N5 O3 COc1cc(c(c....
22 4O07 Ki = 0.042 uM FGH C27 H35 N3 O2 CC(C)Cc1cc....
23 2JJC - LGA C4 H5 N3 c1cnc(nc1)....
24 2YI5 Kd = 39 nM YI5 C16 H13 Cl N2 O4 S COc1ccc(cc....
25 1UY9 ic50 = 15.3 uM PU6 C17 H19 N5 O2 CCCCn1c(nc....
26 6EI5 Kd = 3.83 nM B5Q C25 H23 N5 O CNCc1ccccc....
27 3OWB - BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
28 2YKB - YKB C23 H19 N5 O2 c1ccc2c(c1....
29 2QG2 Ki = 4 uM A91 C17 H15 N5 O2 Cc1cc(nc(n....
30 4B7P Kd = 0.346 nM 9UN C22 H22 N4 O7 CN1CCC(CC1....
31 4EFT ic50 = 85 uM EFT C16 H19 N3 O c1cc2c(cc1....
32 2WI6 ic50 = 0.23 uM ZZ6 C15 H12 Cl2 N4 O S CCNC(=O)c1....
33 2YEH - 2KU C9 H13 N5 O COCCCNc1c2....
34 6GR5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 4L94 - S46 C12 H16 N2 O2 CN1CCN(CC1....
36 6GPP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
37 2YKE - YKE C29 H19 N5 O c1cc(c2ccc....
38 4O04 Ki = 0.69 uM 2Q8 C21 H25 N3 O2 CC1(Cc2c(c....
39 2YE5 - 2A7 C7 H8 O3 COc1cc(cc(....
40 3FT5 ic50 = 15 uM MO8 C8 H11 N3 S Cc1c2c(nc(....
41 2XDU - LGA C4 H5 N3 c1cnc(nc1)....
42 2YEB - 2K4 C7 H6 N2 O c1cc2cn[nH....
43 3B26 Kd = 0.23 uM B2L C17 H15 N3 O Cc1cc(nc(n....
44 4XIQ Ki = 86 nM 40Y C20 H22 N2 O3 Cc1c2n(c3c....
45 3T0Z - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
46 6GQS - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
47 4L8Z ic50 = 18.7 uM RL1 C22 H17 Br N4 O3 c1ccc2c(c1....
48 2YK9 - YK9 C19 H11 N3 O c1ccc2c(c1....
49 6EYA Kd = 33 nM C4K C24 H21 N3 O4 Cc1cccc(c1....
50 5M4H - 7FX C14 H12 F3 N3 O3 c1cc(c(cc1....
51 4AWQ ic50 = 479 nM 592 C29 H32 N4 O3 Cc1c(cccc1....
52 2VCJ ic50 = 0.021 uM 2EQ C23 H24 Cl N3 O5 CCNC(=O)c1....
53 3RLR Ki = 0.03 uM 3RR C16 H12 Cl2 N4 O Cc1c(c2c(n....
54 2XDX Kd = 0.35 uM WOE C11 H10 Cl N3 O COc1ccccc1....
55 6ELO Kd = 0.000000064 M BAW C18 H17 F N2 O2 CCc1cc(c(c....
56 3HEK Ki = 5.4 nM BD0 C22 H24 Cl F2 N2 O3 c1cc(ccc1C....
57 2XHT Kd = 1.1 uM C0Y C15 H21 N O3 CC(C)(C)c1....
58 2YEE - 2EC C7 H9 N5 CCn1cnc2c1....
59 3K98 Ki < 1 nM 1RC C18 H17 Cl N2 O4 CCNC(=O)[C....
60 3INX ic50 = 0.022 uM JZC C24 H30 N2 O6 c1c(cc(c2c....
61 2WI3 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
62 3B27 Kd = 6.9 uM B2T C10 H9 Cl N4 S CSc1nc(nc(....
63 4BQG - 50Q C12 H8 Cl2 O3 c1cc(c(cc1....
64 1UYD ic50 > 200 uM PU8 C19 H24 Cl N5 O3 CCCCn1c(nc....
65 2FWZ ic50 = 50 nM H71 C18 H21 I N6 O2 S CC(C)NCCCn....
66 2BYI ic50 = 0.461 uM 2DD C17 H15 Cl N4 O5 S c1cc(ccc1C....
67 4XIT Ki = 41 nM 40Z C25 H26 Cl N3 O3 Cc1c2n(c3c....
68 3VHA Kd = 40 nM VHA C21 H21 N3 O2 S Cc1ccc2cc1....
69 6U98 Ki = 378 nM Q2D C25 H24 F I N6 O4 S2 c1cc(cc(c1....
70 5J8U Kd = 0.000000064 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
71 5J6N - 6FF C18 H19 F N4 O5 S CCCN(C)S(=....
72 5FNC Kd = 77 uM IEE C12 H13 Cl N4 Cc1ccc(cc1....
73 5J6M Kd = 0.000000064 M 6FJ C21 H17 F N4 O5 CN(Cc1ccco....
74 1UYG ic50 = 53.5 uM PU2 C14 H14 F N5 O2 COc1ccc(c(....
75 3D0B Kd = 0.29 uM SNX C22 H23 N3 O3 COCCNc1cc(....
76 2WI4 ic50 = 1.56 uM ZZ4 C16 H11 Cl2 N5 c1ccc(cc1)....
77 2YEJ - XQK C9 H9 N3 O3 Cc1c(c([nH....
78 4AWO ic50 = 24 nM 99B C29 H37 N5 O3 CC[C@@H](C....
79 1UYI ic50 = 4.1 uM PUZ C19 H20 F N5 O2 COc1ccc(c(....
80 1BYQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
81 1UY6 ic50 > 200 uM PU3 C19 H25 N5 O3 CCCCn1c(nc....
82 4CWF Ki = 32.4 uM H05 C12 H13 N5 CCCc1nc2cc....
83 4W7T ic50 = 0.9 uM 3JC C15 H15 N3 O Cc1c2c(nc(....
84 2XJX Kd = 0.71 nM XJX C24 H31 N3 O3 CC(C)c1cc(....
85 4AWP ic50 = 81 nM 99A C30 H33 N5 O3 Cc1cc(c(cc....
86 2XJG Kd = 0.015 uM XJG C19 H21 N O3 CC(C)c1cc(....
87 4CWT Ki = 0.179 uM IK9 C19 H17 F N6 O3 c1cc2c(cc1....
88 6CYG Kd = 68 uM N5O C12 H16 N6 O5 c1nc(c2c(n....
89 4O09 Ki = 0.02 uM 2R6 C24 H30 N2 O2 Cc1cn(c2c1....
90 2BT0 ic50 = 5.7 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
91 2QG0 Ki = 1.9 uM A94 C17 H19 N5 O4 S Cc1cc(nc(n....
92 2XK2 Kd = 10 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
93 6HHR - G5E C14 H10 F N3 O2 S c1ccc(c(c1....
94 3R91 ic50 = 0.092 uM 06H C25 H32 N4 O3 Cc1c2n(c3c....
95 2CCS ic50 = 2 uM 4BH C13 H15 Cl N4 O2 c1c(c(cc(c....
96 2YKJ - YKJ C25 H18 N6 O c1ccc2c(c1....
97 6OLX Kd = 4.15 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
98 6GPY - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
99 5OCI Kd = 9 nM 9R8 C27 H28 N4 O3 Cc1cccc(c1....
100 4FCP - 42C C7 H9 N5 CN(C)c1c2c....
101 5J2X Kd = 0.000000064 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
102 3WHA Kd = 0.48 nM WHA C19 H18 Cl N5 O2 S c1cc2c3c(c....
103 6GR3 - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
104 6EY8 Kd = 1.55 uM C4T C23 H20 Cl N3 O2 CN(Cc1ccc(....
105 2YEA - 2A9 C8 H10 O3 COc1ccc(cc....
106 2YI7 Kd = 4.8 nM BZ8 C16 H13 Cl N2 O3 S CCOc1ccc(c....
107 2YE2 - XQI C9 H10 O4 COC(=O)Cc1....
108 6F1N Kd = 0.000000064 M C8W C20 H19 N5 O5 S COc1ccc(cc....
109 4CWO Ki = 6.1 uM T62 C16 H13 N5 O2 c1ccc2c(c1....
110 5J8M Kd = 0.000000064 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
111 4U93 ic50 = 0.013 uM 990 C20 H18 F N5 O2 Cc1c2c(nc(....
112 4CWS Ki = 0.012 uM G3R C19 H18 N6 O3 c1cc2c(cc1....
113 2BYH ic50 = 0.258 uM 2D7 C18 H14 Cl N3 O4 CC(=O)c1cc....
114 4EGI ic50 = 150 uM B2J C6 H10 N4 S CCSc1nc(nc....
115 1OSF - KOS C32 H48 N4 O8 C[C@H]1C[C....
116 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1[....
117 2YED - ADE C5 H5 N5 c1[nH]c2c(....
118 6CEO - D57 C22 H22 N2 O6 COC(=O)c1c....
119 2YKC - YKC C25 H17 N5 O c1ccc2c(c1....
120 6GPT - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
121 5VYY Kd = 0.62 uM 9QY C20 H19 Cl N2 O4 COC(=O)c1c....
122 2WI2 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
123 6GPF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
124 2YE7 - 2GA C8 H10 N4 S3 Cc1c(c(n[n....
125 1UYF ic50 = 30 uM PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
126 3VHC Kd = 1.3 nM VHC C22 H22 N4 O2 S Cc1cc(c2cc....
127 2YK2 - YJX C18 H14 N4 O c1ccc2c(c1....
128 5J64 Kd = 0.000000064 M 6G7 C14 H10 F N3 O3 c1ccc(c(c1....
129 2XHR Kd = 0.0048 uM C0P C16 H17 Cl3 N4 O2 c1c(c(cc(c....
130 3R92 ic50 = 0.883 uM 06J C26 H34 N4 O2 Cc1c2n(c3c....
131 2CCT ic50 = 6.3 uM 2E1 C16 H20 Cl N5 O3 CCNC(=O)c1....
132 4XIR Ki = 115 nM 40X C23 H27 Cl N2 O3 CCC[C@H]1C....
133 4CWN Ki = 2.6 uM 6LV C18 H17 N5 O2 COc1cc(cc(....
134 1YET - GDM C29 H40 N2 O9 C[C@H]1C[C....
135 3QDD Ki = 1.7 nM 94M C14 H15 Cl N6 O Cc1cnc(c(c....
136 6GPO - CMP C10 H12 N5 O6 P c1nc(c2c(n....
137 2H55 - DZ8 C19 H22 F I N6 O2 CC(C)NCCCn....
138 1UYK ic50 = 17.1 uM PUX C17 H18 F N5 O2 CCCCn1c(nc....
139 2XDS - MT0 C9 H7 Cl N2 Cc1c2ccccc....
140 2WI1 ic50 > 4000 uM ZZ2 C8 H13 N3 O2 Cc1cc(nc(n....
141 4FCR Kd = 0.4 nM 0TM C19 H18 Cl N5 O3 S CN(C)C(=O)....
142 5FNF Kd = 700 uM TQL C12 H10 N2 O3 c1cc(cnc1)....
143 5J27 Kd = 0.000000064 M 6FF C18 H19 F N4 O5 S CCCN(C)S(=....
144 2YEC - XQ0 C8 H8 N2 O Cc1c2ccc(c....
145 4CWQ Ki = 0.088 uM W2D C17 H14 N6 O4 S c1cc2c(cc1....
146 2YE4 - 2FY C9 H10 O3 CCC(=O)c1c....
147 2BSM ic50 = 1.5 uM BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
148 2YKI Kd = 0.35 nM YKI C27 H18 N6 O c1ccc2c(c1....
149 3RLQ Ki = 0.04 uM 3RQ C15 H10 Cl2 N4 O Cc1nc(c2c(....
150 3MNR - SD1 C27 H31 N3 O5 Cc1cc2c(n1....
151 3K99 Ki = 60 nM PFT C15 H13 N O3 c1ccc2c(c1....
152 5LNZ - 70Z C25 H31 N5 O4 CCCCN(C)C(....
153 5J20 Kd = 0.000000064 M 6FJ C21 H17 F N4 O5 CN(Cc1ccco....
154 6GQR - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
155 6U9A Ki = 164 nM Q2A C25 H24 F I N6 O4 S2 c1cc(cc(c1....
156 2YEF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
157 3B28 Kd = 0.0034 uM B2X C16 H13 Cl N4 O S CSc1nc(nc(....
158 3R4P Ki = 0.011 uM FU7 C21 H21 Cl2 F2 N7 O2 CC(CNC(=O)....
159 4NH8 Ki = 3 nM 2LC C22 H26 F N3 O3 Cc1cn(c2c1....
160 6ELN Kd = 0.000000064 M P4A C17 H16 N2 O3 Cc1c(c(n[n....
161 2XDK Kd = 250 uM XDK C9 H8 N4 c1cc(cnc1)....
162 2VCI ic50 = 0.021 uM 2GJ C26 H31 N3 O5 CCNC(=O)c1....
163 6CYH Kd = 708 uM N5A C12 H17 N7 O4 c1nc(c2c(n....
164 5M4E - 7F9 C18 H20 N2 O5 CCNC(=O)CN....
165 3QTF ic50 = 0.11 uM 05S C24 H32 N4 O2 Cc1c2n(c3c....
166 6EYB Kd = 4.22 uM C3Z C23 H18 N4 O c1ccc(cc1)....
167 2WI5 ic50 = 0.9 uM ZZ5 C17 H15 N5 O2 S CCOc1ccc(c....
168 2XAB Kd = 0.54 nM VHD C18 H19 N O3 CC(C)c1cc(....
169 2UWD Kd = 4.5 nM 2GG C19 H17 Cl N2 O5 CCNC(=O)c1....
170 1UYH ic50 = 14.3 uM PU0 C18 H22 F N5 O2 CCCCn1c(nc....
171 6GP8 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
172 2XDL Kd = 790 uM 2DL C12 H17 N O3 CCN(CC)C(=....
173 5J82 Kd = 0.000000064 M 6GV C18 H19 F N4 O5 S CC(C)N(C)S....
174 4L91 - X29 C12 H7 Br Cl N3 O2 c1cc2nnc(n....
175 6GR1 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
176 6GQ6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
177 3RKZ ic50 = 0.083 uM 06T C28 H39 N5 O3 Cc1c2n(c3c....
178 5LO0 - 70N C28 H26 F2 N6 O3 S CN1CCN(CC1....
179 4EEH ic50 = 45 uM HH6 C13 H10 N2 O2 c1cc(ccc1c....
180 2YE8 - 2D3 C9 H9 N3 O3 Cc1c(c(n[n....
181 2YI6 - 6QM C18 H18 N2 O3 S CCc1cc(c(c....
182 2YJX - YJX C18 H14 N4 O c1ccc2c(c1....
183 4CWP Ki = 0.17 uM TV2 C17 H13 N5 O2 c1ccc2c(c1....
184 4NH7 Ki = 4 nM E0G C23 H27 F3 N4 O3 CC1(Cc2c(c....
185 6EY9 Kd = 1.24 uM C4N C24 H22 Cl N3 O2 Cc1cccc(c1....
186 4EFU ic50 = 0.25 uM EFU C24 H23 N3 O2 Cc1cccc(c1....
187 5NYH Kd = 18.7 nM 9EK C24 H27 N5 O4 CN(c1ccc(c....
188 2YJW - YJW C16 H13 N O3 Cc1c(c(no1....
189 4O05 Ki = 0.037 uM 2Q9 C26 H34 N4 O2 CC(C)Nc1cc....
190 3B25 Kd = 0.86 uM B2K C12 H13 N3 O2 S Cc1ccc(cc1....
191 3OW6 - MEX C13 H10 N2 O3 c1ccc2c(c1....
192 3FT8 ic50 = 0.03 uM MOJ C20 H18 F N5 O Cc1c2c(nc(....
193 4EGH ic50 = 550 uM 0OY C11 H13 N O3 c1cc(ccc1C....
194 5ZR3 ic50 = 98 nM 9J0 C24 H24 N8 O Cc1cc(ccc1....
195 3INW ic50 = 0.039 uM JZB C24 H29 Cl N2 O6 c1c(c2c(c(....
196 3HHU ic50 = 41 nM 819 C21 H24 N4 O4 S CCOC(=O)NC....
197 6GPR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
198 6N8X Kd = 2 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
199 4BQJ - XKL C18 H15 N3 O7 CCNC(=O)c1....
200 4O0B Ki = 0.005 uM 2QA C25 H30 N2 O2 Cc1cn(c2c1....
201 4JQL ic50 = 1 uM VJ6 C28 H41 N3 O9 C[C@H]1/C=....
202 1UYC ic50 = 41 uM PU7 C18 H23 N5 O2 CCCCn1c(nc....
203 2YE9 - 2D4 C20 H15 N O4 S2 c1ccc2c(c1....
204 2FWY ic50 = 200 nM H64 C18 H21 Br N6 O2 S CC(C)NCCCn....
205 3R4M Ki = 1.2 uM WOE C11 H10 Cl N3 O COc1ccccc1....
206 6ELP Kd = 0.000000064 M BA8 C22 H18 Cl N3 O2 c1ccc(c(c1....
207 5J86 Kd = 0.000000064 M 6GW C22 H20 N4 O4 S Cc1ccccc1N....
208 4EGK Kd = 19 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
209 5FND Kd = 320 uM IQ5 C10 H11 N3 O S Cc1cc2c(cc....
210 3BM9 ic50 = 0.19 uM BXZ C13 H8 Br N O4 c1cc2c(cc1....
211 4FCQ Kd = 0.156 uM 2N6 C16 H14 N4 S Cc1ccc(c(c....
212 5GGZ ic50 = 0.056 uM 6TN C19 H23 N3 O4 CCOc1ncc2c....
213 1TC0 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
214 1U2O - NEC C12 H16 N6 O4 CCNC(=O)[C....
215 1TC6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
216 1U0Z - RDC C18 H17 Cl O6 C[C@@H]1C[....
217 1TBW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
218 6ASQ - VC4 C22 H20 Cl N O4 COC(=O)c1c....
219 1YT0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
220 2EXL - GDM C29 H40 N2 O9 C[C@H]1C[C....
221 2GFD Kd = 0.52 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
222 2YI0 Kd = 7.5 nM YI0 C15 H11 Cl N2 O3 S COc1ccc(cc....
223 2QFO Kd = 20 uM A13 C6 H6 F3 N3 Cc1cc(nc(n....
224 2WI7 ic50 = 0.058 uM 2KL C21 H23 Cl2 N5 O2 S CCNC(=O)c1....
225 2YEI - XQK C9 H9 N3 O3 Cc1c(c([nH....
226 5J6L Kd = 0.000000064 M 6GC C20 H21 F N4 O4 CCCCN(C)C(....
227 5ODX Kd = 195 nM 9RZ C26 H31 N5 O5 CN(c1ccc(c....
228 3RLP Kd = 0.084 uM 3RP C12 H11 Cl2 N3 O Cc1cc(nc(n....
229 2IOR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
230 4XDM - GDM C29 H40 N2 O9 C[C@H]1C[C....
231 4XC0 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
232 4XCJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
233 4XCL - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
234 4XD8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
235 1QYE - CDY C10 H12 Cl N5 O2 c1nc2c(nc(....
236 6CYI Kd = 9.1 uM N5O C12 H16 N6 O5 c1nc(c2c(n....
237 1QY8 - RDI C18 H23 Cl O6 C[C@@H]1C[....
238 6D28 Kd = 200 nM NEC C12 H16 N6 O4 CCNC(=O)[C....
239 6N8Y Kd = 4.2 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
240 3NMQ - 7PP C21 H24 Cl N5 O2 Cc1cnc(c(c....
241 5UCJ Kd = 0.44 uM KU3 C19 H17 F N2 O3 CC(C)c1cc(....
242 1UYM - PU3 C19 H25 N5 O3 CCCCn1c(nc....
243 5UC4 Kd = 0.35 uM 83S C19 H19 N O3 CC(C)c1cc(....
244 2BRC ic50 = 7.1 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
245 4CE3 - L4V C18 H22 Cl N O4 CN1CCC/C=C....
246 2VW5 Kd = 3 nM BC6 C28 H42 N2 O6 C[C@H]1CCC....
247 4ASA - 59C C32 H45 N3 O8 C[C@H]1C[C....
248 1BGQ Kd = 2.7 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
249 2XX2 - 13C C17 H20 Cl N O4 c1c(c2c(c(....
250 2WEP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
251 2WER Kd = 90 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
252 2YGA Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
253 2FXS Kd = 0.87 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
254 2XX4 - 13I C20 H26 Cl N O6 CCO[C@H]([....
255 1AM1 Kd = 132 mM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
256 2XD6 ic50 = 0.65 uM XD6 C18 H19 Cl O6 c1c(c2c(c(....
257 2CGF Kd = 0.39 uM P2N C17 H19 Cl O5 c1c(c2c(c(....
258 1AMW Kd = 29 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
259 4ASG - 814 C35 H44 N2 O9 C[C@H]1C[C....
260 1A4H - GDM C29 H40 N2 O9 C[C@H]1C[C....
261 4CE2 - BO5 C19 H24 Cl N O4 CN1CC/C=C/....
262 2BRE ic50 < 1 uM KJ2 C18 H18 Cl N3 O3 c1cc(ccc1c....
263 2IWX Kd = 0.21 uM M1S C18 H21 Cl O5 c1c(c2c(c(....
264 2XX5 - 13N C25 H27 Cl N2 O5 c1ccc(cc1)....
265 2YGF Kd ~ 10 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
266 2VWC Kd = 0.24 uM BC2 C30 H42 N2 O8 C[C@H]1C[C....
267 4CE1 - 7FK C20 H26 Cl N O4 CN1CC/C=C/....
268 2WEQ Kd = 1.27 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
269 2YGE Kd = 8.62 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
270 6CJS - 2GJ C26 H31 N3 O5 CCNC(=O)c1....
271 6CJL - RDC C18 H17 Cl O6 C[C@@H]1C[....
272 6CJR - E0G C23 H27 F3 N4 O3 CC1(Cc2c(c....
273 6CJJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
274 3K60 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
275 7C04 ic50 = 1.983 uM FEU C14 H11 Cl F3 N5 O COc1cc(ccc....
276 5F5R - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
277 1YC3 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
278 1YC4 Kd = 0.28 uM 43P C14 H14 N4 O2 CCc1cc(c(c....
279 1YC1 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NEC; Similar ligands found: 254
No: Ligand ECFP6 Tc MDL keys Tc
1 NEC 1 1
2 N5O 0.794118 0.893939
3 N5A 0.771429 0.921875
4 NWQ 0.761194 0.903226
5 NWW 0.707692 0.901639
6 NX8 0.683544 0.830986
7 NWZ 0.625 0.816901
8 3DH 0.573333 0.850746
9 RAB 0.565217 0.876923
10 ADN 0.565217 0.876923
11 XYA 0.565217 0.876923
12 5CD 0.56338 0.833333
13 5AD 0.558824 0.885246
14 5N5 0.549296 0.90625
15 A4D 0.541667 0.876923
16 EP4 0.540541 0.826087
17 5AS 0.536585 0.694118
18 M2T 0.533333 0.777778
19 DTA 0.533333 0.785714
20 6RE 0.531646 0.780822
21 MTA 0.526316 0.823529
22 A3G 0.525 0.880597
23 SFB 0.524272 0.651685
24 J7C 0.518519 0.791667
25 A3T 0.517647 0.907692
26 GJV 0.512195 0.77027
27 S7M 0.511111 0.773333
28 Y3J 0.506849 0.828125
29 ARX 0.5 0.776316
30 AP5 0.5 0.746667
31 5X8 0.5 0.811594
32 ABM 0.5 0.746667
33 B4P 0.5 0.746667
34 KG4 0.5 0.75
35 45A 0.5 0.746667
36 LMS 0.5 0.654762
37 AMP 0.5 0.743243
38 A 0.5 0.743243
39 A2D 0.5 0.746667
40 SON 0.494118 0.717949
41 A3S 0.494118 0.865672
42 S4M 0.493976 0.74359
43 AMP MG 0.493827 0.753425
44 8LE 0.488889 0.730769
45 NVA 2AD 0.488636 0.857143
46 SA8 0.488636 0.794521
47 CA0 0.488372 0.75
48 BA3 0.488095 0.746667
49 DSH 0.487805 0.791667
50 3AM 0.4875 0.753425
51 7D7 0.486111 0.791045
52 NVA LMS 0.484211 0.651685
53 TSB 0.483871 0.690476
54 A5A 0.483516 0.678571
55 SAH 0.483146 0.788732
56 G5A 0.483146 0.674419
57 ATP 0.482759 0.746667
58 HEJ 0.482759 0.746667
59 SFG 0.482759 0.797101
60 ADP 0.482353 0.746667
61 A3N 0.481928 0.865672
62 ZAS 0.481481 0.788732
63 QXP 0.478723 0.719512
64 GEK 0.478723 0.756757
65 ANP 0.477778 0.727273
66 SAM 0.477778 0.75
67 AQP 0.477273 0.746667
68 5FA 0.477273 0.746667
69 PRX 0.477273 0.75
70 AN2 0.476744 0.736842
71 OVE 0.47561 0.736842
72 SRA 0.47561 0.705128
73 2AM 0.475 0.767123
74 4AD 0.473684 0.730769
75 NSS 0.473684 0.655172
76 0UM 0.473684 0.833333
77 54H 0.473118 0.662791
78 VMS 0.473118 0.662791
79 52H 0.473118 0.655172
80 EEM 0.472527 0.75
81 5AL 0.472527 0.76
82 V2G 0.472527 0.734177
83 MHZ 0.471264 0.734177
84 M33 0.471264 0.76
85 AU1 0.471264 0.727273
86 MAO 0.470588 0.7125
87 A12 0.470588 0.717949
88 AP2 0.470588 0.717949
89 AOC 0.46988 0.797101
90 DAL AMP 0.468085 0.76
91 53H 0.468085 0.655172
92 8X1 0.468085 0.651685
93 QA7 0.468085 0.730769
94 SAI 0.466667 0.777778
95 SO8 0.466667 0.895522
96 VRT 0.466667 0.869565
97 2VA 0.465909 0.880597
98 LEU LMS 0.463918 0.647727
99 K15 0.463918 0.786667
100 QXG 0.463918 0.710843
101 9ZA 0.463158 0.721519
102 9ZD 0.463158 0.721519
103 SMM 0.462366 0.721519
104 8LH 0.462366 0.763158
105 SSA 0.462366 0.674419
106 GAP 0.461538 0.773333
107 APR 0.460674 0.746667
108 AR6 0.460674 0.746667
109 APC 0.460674 0.717949
110 3AD 0.460526 0.833333
111 ADP BEF 0.45977 0.743243
112 ADP MG 0.45977 0.743243
113 AT4 0.45977 0.717949
114 A7D 0.45977 0.8
115 LSS 0.458333 0.640449
116 A03 0.458333 0.779221
117 AD9 0.455556 0.727273
118 A5D 0.455556 0.785714
119 APC MG 0.455556 0.723684
120 AGS 0.455556 0.708861
121 SXZ 0.454545 0.75
122 ADX 0.454545 0.674699
123 62X 0.453608 0.74359
124 DLL 0.453608 0.736842
125 A3P 0.453488 0.72
126 5CA 0.452632 0.674419
127 8LQ 0.452632 0.74026
128 KY2 0.452632 0.75
129 ANP MG 0.451613 0.714286
130 50T 0.449438 0.736842
131 ACP 0.449438 0.727273
132 OAD 0.44898 0.773333
133 OOB 0.447917 0.736842
134 8QN 0.447917 0.76
135 SRP 0.446809 0.74026
136 V47 0.446809 0.808824
137 A02 0.446281 0.776316
138 CC5 0.445946 0.818182
139 ACK 0.445783 0.760563
140 T99 0.445652 0.717949
141 ACQ 0.445652 0.727273
142 TAT 0.445652 0.717949
143 P5A 0.444444 0.644444
144 R2V 0.444444 0.719512
145 WAQ 0.444444 0.7
146 7D5 0.444444 0.688312
147 PAJ 0.443299 0.746835
148 DSZ 0.443299 0.655172
149 3OD 0.44 0.773333
150 1ZZ 0.44 0.707317
151 TXA 0.44 0.763158
152 9K8 0.44 0.651685
153 ADV 0.43956 0.717949
154 PAP 0.43956 0.733333
155 ADP PO3 0.43956 0.743243
156 ATP MG 0.43956 0.743243
157 RBY 0.43956 0.717949
158 AHX 0.438776 0.734177
159 ARG AMP 0.438095 0.698795
160 D3Y 0.4375 0.84058
161 MAP 0.4375 0.708861
162 KYE 0.436893 0.753247
163 B1U 0.436893 0.602151
164 MYR AMP 0.435644 0.707317
165 BEF ADP 0.434783 0.723684
166 9X8 0.434343 0.730769
167 3UK 0.434343 0.727273
168 KXW 0.433962 0.794521
169 H1Q 0.433333 0.733333
170 5SV 0.43299 0.7125
171 KL2 0.432099 0.739726
172 6YZ 0.431579 0.727273
173 5F1 0.43038 0.753623
174 GSU 0.43 0.636364
175 3NZ 0.43 0.830986
176 B5V 0.43 0.717949
177 KAA 0.43 0.651685
178 UHB 0.428571 0.797297
179 AMO 0.428571 0.74026
180 QQY 0.428571 0.72
181 RP1 0.428571 0.679487
182 KYB 0.428571 0.75
183 SP1 0.428571 0.679487
184 8PZ 0.427184 0.655172
185 HQG 0.427083 0.736842
186 YLP 0.425926 0.731707
187 NB8 0.425743 0.7125
188 ME8 0.425743 0.686747
189 PTJ 0.425743 0.7125
190 AAT 0.425532 0.77027
191 7D3 0.425287 0.692308
192 00A 0.424242 0.7
193 3D1 0.423077 0.797101
194 3L1 0.423077 0.797101
195 A22 0.42268 0.736842
196 7D4 0.422222 0.692308
197 EU9 0.422018 0.658824
198 HY8 0.422018 0.797297
199 VO4 ADP 0.421053 0.705128
200 ALF ADP 0.421053 0.6875
201 ATF 0.421053 0.717949
202 KH3 0.420561 0.8
203 2BA 0.420455 0.716216
204 CMP 0.420455 0.726027
205 A2P 0.420455 0.72973
206 S8M 0.418367 0.733333
207 OMR 0.418182 0.719512
208 QQX 0.416667 0.710526
209 J4G 0.415842 0.708861
210 LAD 0.415842 0.725
211 PR8 0.415842 0.716049
212 NOC 0.415584 0.815385
213 YLB 0.414414 0.731707
214 A1R 0.414141 0.74359
215 A3R 0.414141 0.74359
216 ADQ 0.414141 0.75
217 FA5 0.413462 0.717949
218 KMQ 0.413462 0.74026
219 B5M 0.413462 0.730769
220 B5Y 0.413462 0.730769
221 2A5 0.413043 0.705128
222 U4Y 0.412844 0.756757
223 FYA 0.411765 0.714286
224 JB6 0.411765 0.679012
225 7MD 0.411215 0.728395
226 PPS 0.410526 0.654762
227 JNT 0.41 0.75
228 YSA 0.409524 0.636364
229 XAH 0.409524 0.707317
230 ATR 0.408602 0.743243
231 KY5 0.407767 0.791667
232 KB1 0.407767 0.76
233 25L 0.407767 0.736842
234 DQV 0.407407 0.76
235 4YB 0.407407 0.622222
236 A6D 0.405941 0.696203
237 4UV 0.40566 0.708861
238 25A 0.40404 0.723684
239 OZV 0.40404 0.746667
240 9SN 0.403846 0.691358
241 HZ2 0.40367 0.797297
242 D5M 0.402299 0.688312
243 DA 0.402299 0.688312
244 K2K 0.401961 0.805556
245 KY8 0.401961 0.77027
246 7C5 0.401869 0.746667
247 7MC 0.401786 0.731707
248 YLC 0.401786 0.728395
249 L3W 0.401786 0.74026
250 ARJ 0.4 0.8
251 V3L 0.4 0.723684
252 48N 0.4 0.734177
253 6MD 0.4 0.863636
254 AYB 0.4 0.722892
Similar Ligands (3D)
Ligand no: 1; Ligand: NEC; Similar ligands found: 118
No: Ligand Similarity coefficient
1 IMP 0.9439
2 Z8B 0.9375
3 MTH 0.9354
4 5GP 0.9346
5 XMP 0.9329
6 MTM 0.9320
7 8OP 0.9314
8 FMP 0.9311
9 DBM 0.9289
10 6MA 0.9248
11 MZP 0.9239
12 GMP 0.9226
13 8BR 0.9214
14 NOS 0.9205
15 G 0.9166
16 DGP 0.9165
17 CH 0.9153
18 FNU 0.9150
19 AMZ 0.9148
20 MCF 0.9141
21 TBN 0.9141
22 71V 0.9134
23 IRP 0.9131
24 U5P 0.9123
25 TKW 0.9119
26 AS 0.9116
27 U 0.9116
28 5ID 0.9108
29 PRH 0.9104
30 AD3 0.9102
31 1DA 0.9102
32 PFU 0.9102
33 8GM 0.9097
34 6MZ 0.9093
35 FMC 0.9089
36 5FU 0.9084
37 UA2 0.9065
38 NIA 0.9064
39 BMP 0.9062
40 IMH 0.9062
41 TMP 0.9060
42 C2R 0.9058
43 DI 0.9058
44 MTP 0.9043
45 HPR 0.9043
46 UP6 0.9040
47 EO7 0.9039
48 CNU 0.9031
49 FTU 0.9018
50 8OX 0.9012
51 C5P 0.9006
52 C 0.8998
53 IMU 0.8991
54 6CG 0.8989
55 EKH 0.8989
56 FMB 0.8986
57 3BH 0.8986
58 NUP 0.8979
59 U6M 0.8976
60 G7M 0.8974
61 5FD 0.8972
62 DG 0.8965
63 CFE 0.8962
64 5BU 0.8961
65 BMQ 0.8951
66 SNI 0.8945
67 5IU 0.8943
68 93A 0.8943
69 8OG 0.8940
70 UMP 0.8912
71 S5P 0.8911
72 JLN 0.8904
73 5CM 0.8904
74 SSI 0.8903
75 H2U 0.8903
76 QBT 0.8893
77 4UO 0.8888
78 4X2 0.8882
79 PUR 0.8879
80 FAI 0.8873
81 16B 0.8870
82 2FA 0.8857
83 FN5 0.8849
84 DU 0.8836
85 FDM 0.8833
86 UFP 0.8829
87 DCM 0.8822
88 6OG 0.8821
89 DCF 0.8820
90 NYM 0.8815
91 26A 0.8812
92 RPP 0.8810
93 9L3 0.8806
94 CAR 0.8806
95 AFX 0.8803
96 GNG 0.8798
97 NCN 0.8796
98 RFZ 0.8792
99 T3S 0.8776
100 PSU 0.8765
101 NMN 0.8748
102 U4S 0.8745
103 6CN 0.8742
104 13A 0.8731
105 MDR 0.8725
106 CL9 0.8722
107 8HG 0.8718
108 DC 0.8706
109 MG7 0.8704
110 UMC 0.8636
111 U1S 0.8635
112 5HU 0.8633
113 MZR 0.8629
114 HO4 0.8610
115 5HM 0.8593
116 7CI 0.8586
117 OMP 0.8542
118 5I5 0.8534
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6CYI; Ligand: N5O; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6cyi.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback