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 = 0.87 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 (276)
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 6CYG Kd = 68 uM N5O C12 H16 N6 O5 c1nc(c2c(n....
88 4O09 Ki = 0.02 uM 2R6 C24 H30 N2 O2 Cc1cn(c2c1....
89 2BT0 ic50 = 5.7 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
90 2QG0 Ki = 1.9 uM A94 C17 H19 N5 O4 S Cc1cc(nc(n....
91 2XK2 Kd = 10 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
92 6HHR - G5E C14 H10 F N3 O2 S c1ccc(c(c1....
93 3R91 ic50 = 0.092 uM 06H C25 H32 N4 O3 Cc1c2n(c3c....
94 2CCS ic50 = 2 uM 4BH C13 H15 Cl N4 O2 c1c(c(cc(c....
95 2YKJ - YKJ C25 H18 N6 O c1ccc2c(c1....
96 6OLX Kd = 4.15 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
97 6GPY - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
98 5OCI Kd = 9 nM 9R8 C27 H28 N4 O3 Cc1cccc(c1....
99 4FCP - 42C C7 H9 N5 CN(C)c1c2c....
100 5J2X Kd = 0.00000145 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
101 3WHA Kd = 0.48 nM WHA C19 H18 Cl N5 O2 S c1cc2c3c(c....
102 6GR3 - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
103 6EY8 Kd = 1.55 uM C4T C23 H20 Cl N3 O2 CN(Cc1ccc(....
104 2YEA - 2A9 C8 H10 O3 COc1ccc(cc....
105 2YI7 Kd = 4.8 nM BZ8 C16 H13 Cl N2 O3 S CCOc1ccc(c....
106 2YE2 - XQI C9 H10 O4 COC(=O)Cc1....
107 6F1N Kd = 0.547 uM C8W C20 H19 N5 O5 S COc1ccc(cc....
108 4CWO Ki = 6.1 uM T62 C16 H13 N5 O2 c1ccc2c(c1....
109 5J8M Kd = 0.00000145 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
110 4U93 ic50 = 0.013 uM 990 C20 H18 F N5 O2 Cc1c2c(nc(....
111 4CWS Ki = 0.012 uM G3R C19 H18 N6 O3 c1cc2c(cc1....
112 2BYH ic50 = 0.258 uM 2D7 C18 H14 Cl N3 O4 CC(=O)c1cc....
113 4EGI ic50 = 150 uM B2J C6 H10 N4 S CCSc1nc(nc....
114 1OSF - KOS C32 H48 N4 O8 C[C@H]1C[C....
115 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1[....
116 2YED - ADE C5 H5 N5 c1[nH]c2c(....
117 6CEO - D57 C22 H22 N2 O6 COC(=O)c1c....
118 2YKC - YKC C25 H17 N5 O c1ccc2c(c1....
119 6GPT - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
120 5VYY Kd = 0.62 uM 9QY C20 H19 Cl N2 O4 COC(=O)c1c....
121 2WI2 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
122 6GPF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
123 2YE7 - 2GA C8 H10 N4 S3 Cc1c(c(n[n....
124 1UYF ic50 = 30 uM PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
125 3VHC Kd = 1.3 nM VHC C22 H22 N4 O2 S Cc1cc(c2cc....
126 2YK2 - YJX C18 H14 N4 O c1ccc2c(c1....
127 5J64 Kd = 0.00000145 M 6G7 C14 H10 F N3 O3 c1ccc(c(c1....
128 2XHR Kd = 0.0048 uM C0P C16 H17 Cl3 N4 O2 c1c(c(cc(c....
129 3R92 ic50 = 0.883 uM 06J C26 H34 N4 O2 Cc1c2n(c3c....
130 2CCT ic50 = 6.3 uM 2E1 C16 H20 Cl N5 O3 CCNC(=O)c1....
131 4XIR Ki = 115 nM 40X C23 H27 Cl N2 O3 CCC[C@H]1C....
132 4CWN Ki = 2.6 uM 6LV C18 H17 N5 O2 COc1cc(cc(....
133 1YET - GDM C29 H40 N2 O9 C[C@H]1C[C....
134 3QDD ic50 = 5.1 nM 94M C14 H15 Cl N6 O Cc1cnc(c(c....
135 6GPO - CMP C10 H12 N5 O6 P c1nc(c2c(n....
136 2H55 - DZ8 C19 H22 F I N6 O2 CC(C)NCCCn....
137 1UYK ic50 = 17.1 uM PUX C17 H18 F N5 O2 CCCCn1c(nc....
138 2XDS - MT0 C9 H7 Cl N2 Cc1c2ccccc....
139 2WI1 ic50 > 4000 uM ZZ2 C8 H13 N3 O2 Cc1cc(nc(n....
140 4FCR Kd = 0.4 nM 0TM C19 H18 Cl N5 O3 S CN(C)C(=O)....
141 5FNF Kd = 700 uM TQL C12 H10 N2 O3 c1cc(cnc1)....
142 5J27 Kd = 0.00000145 M 6FF C18 H19 F N4 O5 S CCCN(C)S(=....
143 2YEC - XQ0 C8 H8 N2 O Cc1c2ccc(c....
144 4CWQ Ki = 0.088 uM W2D C17 H14 N6 O4 S c1cc2c(cc1....
145 2YE4 - 2FY C9 H10 O3 CCC(=O)c1c....
146 2BSM ic50 = 1.5 uM BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
147 2YKI Kd = 0.35 nM YKI C27 H18 N6 O c1ccc2c(c1....
148 3RLQ Ki = 0.04 uM 3RQ C15 H10 Cl2 N4 O Cc1nc(c2c(....
149 3MNR - SD1 C27 H31 N3 O5 Cc1cc2c(n1....
150 3K99 Ki = 60 nM PFT C15 H13 N O3 c1ccc2c(c1....
151 5LNZ - 70Z C25 H31 N5 O4 CCCCN(C)C(....
152 5J20 Kd = 0.00000145 M 6FJ C21 H17 F N4 O5 CN(Cc1ccco....
153 6GQR - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
154 2YEF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
155 3B28 Kd = 0.0034 uM B2X C16 H13 Cl N4 O S CSc1nc(nc(....
156 3R4P Ki = 0.011 uM FU7 C21 H21 Cl2 F2 N7 O2 CC(CNC(=O)....
157 4NH8 Ki = 3 nM 2LC C22 H26 F N3 O3 Cc1cn(c2c1....
158 6ELN Kd = 0.9 uM P4A C17 H16 N2 O3 Cc1c(c(n[n....
159 2XDK Kd = 250 uM XDK C9 H8 N4 c1cc(cnc1)....
160 2VCI ic50 = 0.021 uM 2GJ C26 H31 N3 O5 CCNC(=O)c1....
161 6CYH Kd = 708 uM N5A C12 H17 N7 O4 c1nc(c2c(n....
162 5M4E - 7F9 C18 H20 N2 O5 CCNC(=O)CN....
163 3QTF ic50 = 0.11 uM 05S C24 H32 N4 O2 Cc1c2n(c3c....
164 6EYB Kd = 4.22 uM C3Z C23 H18 N4 O c1ccc(cc1)....
165 2WI5 ic50 = 0.9 uM ZZ5 C17 H15 N5 O2 S CCOc1ccc(c....
166 2XAB Kd = 0.54 nM VHD C18 H19 N O3 CC(C)c1cc(....
167 2UWD Kd = 4.5 nM 2GG C19 H17 Cl N2 O5 CCNC(=O)c1....
168 1UYH ic50 = 14.3 uM PU0 C18 H22 F N5 O2 CCCCn1c(nc....
169 6GP8 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
170 2XDL Kd = 790 uM 2DL C12 H17 N O3 CCN(CC)C(=....
171 5J82 Kd = 0.00000145 M 6GV C18 H19 F N4 O5 S CC(C)N(C)S....
172 4L91 - X29 C12 H7 Br Cl N3 O2 c1cc2nnc(n....
173 6GR1 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
174 6GQ6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
175 3RKZ ic50 = 0.083 uM 06T C28 H39 N5 O3 Cc1c2n(c3c....
176 5LO0 - 70N C28 H26 F2 N6 O3 S CN1CCN(CC1....
177 4EEH ic50 = 45 uM HH6 C13 H10 N2 O2 c1cc(ccc1c....
178 2YE8 - 2D3 C9 H9 N3 O3 Cc1c(c(n[n....
179 2YI6 - 6QM C18 H18 N2 O3 S CCc1cc(c(c....
180 2YJX - YJX C18 H14 N4 O c1ccc2c(c1....
181 4CWP Ki = 0.17 uM TV2 C17 H13 N5 O2 c1ccc2c(c1....
182 4NH7 Ki = 4 nM E0G C23 H27 F3 N4 O3 CC1(Cc2c(c....
183 6EY9 Kd = 1.24 uM C4N C24 H22 Cl N3 O2 Cc1cccc(c1....
184 4EFU ic50 = 0.25 uM EFU C24 H23 N3 O2 Cc1cccc(c1....
185 5NYH Kd = 18.7 nM 9EK C24 H27 N5 O4 CN(c1ccc(c....
186 2YJW - YJW C16 H13 N O3 Cc1c(c(no1....
187 4O05 Ki = 0.037 uM 2Q9 C26 H34 N4 O2 CC(C)Nc1cc....
188 3B25 Kd = 0.86 uM B2K C12 H13 N3 O2 S Cc1ccc(cc1....
189 3OW6 - MEX C13 H10 N2 O3 c1ccc2c(c1....
190 3FT8 ic50 = 0.03 uM MOJ C20 H18 F N5 O Cc1c2c(nc(....
191 4EGH ic50 = 550 uM 0OY C11 H13 N O3 c1cc(ccc1C....
192 5ZR3 ic50 = 98 nM 9J0 C24 H24 N8 O Cc1cc(ccc1....
193 3INW ic50 = 0.039 uM JZB C24 H29 Cl N2 O6 c1c(c2c(c(....
194 3HHU ic50 = 41 nM 819 C21 H24 N4 O4 S CCOC(=O)NC....
195 6GPR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
196 6N8X Kd = 2 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
197 4BQJ - XKL C18 H15 N3 O7 CCNC(=O)c1....
198 4O0B Ki = 0.005 uM 2QA C25 H30 N2 O2 Cc1cn(c2c1....
199 4JQL ic50 = 1 uM VJ6 C28 H41 N3 O9 C[C@H]1/C=....
200 1UYC ic50 = 41 uM PU7 C18 H23 N5 O2 CCCCn1c(nc....
201 2YE9 - 2D4 C20 H15 N O4 S2 c1ccc2c(c1....
202 2FWY ic50 = 200 nM H64 C18 H21 Br N6 O2 S CC(C)NCCCn....
203 3R4M Ki = 1.2 uM WOE C11 H10 Cl N3 O COc1ccccc1....
204 6ELP Kd = 0.236 uM BA8 C22 H18 Cl N3 O2 c1ccc(c(c1....
205 5J86 Kd = 0.00000145 M 6GW C22 H20 N4 O4 S Cc1ccccc1N....
206 4EGK ic50 = 40 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
207 5FND Kd = 320 uM IQ5 C10 H11 N3 O S Cc1cc2c(cc....
208 3BM9 ic50 = 0.19 uM BXZ C13 H8 Br N O4 c1cc2c(cc1....
209 4FCQ Kd = 0.156 uM 2N6 C16 H14 N4 S Cc1ccc(c(c....
210 5GGZ ic50 = 0.056 uM 6TN C19 H23 N3 O4 CCOc1ncc2c....
211 1TC0 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
212 1U2O - NEC C12 H16 N6 O4 CCNC(=O)[C....
213 1TC6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
214 1U0Z - RDC C18 H17 Cl O6 C[C@@H]1C[....
215 1TBW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
216 6ASQ - VC4 C22 H20 Cl N O4 COC(=O)c1c....
217 1YT0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
218 2EXL - GDM C29 H40 N2 O9 C[C@H]1C[C....
219 2GFD Kd = 0.87 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
220 2YI0 Kd = 7.5 nM YI0 C15 H11 Cl N2 O3 S COc1ccc(cc....
221 2QFO Ki = 18 uM A13 C6 H6 F3 N3 Cc1cc(nc(n....
222 2WI7 ic50 = 0.058 uM 2KL C21 H23 Cl2 N5 O2 S CCNC(=O)c1....
223 2YEI - XQK C9 H9 N3 O3 Cc1c(c([nH....
224 5J6L Kd = 0.00000145 M 6GC C20 H21 F N4 O4 CCCCN(C)C(....
225 5ODX Kd = 195 nM 9RZ C26 H31 N5 O5 CN(c1ccc(c....
226 3RLP Kd = 0.084 uM 3RP C12 H11 Cl2 N3 O Cc1cc(nc(n....
227 2IOR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
228 4XDM - GDM C29 H40 N2 O9 C[C@H]1C[C....
229 4XC0 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
230 4XCJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
231 4XCL - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
232 4XD8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
233 1QYE - CDY C10 H12 Cl N5 O2 c1nc2c(nc(....
234 6CYI Kd = 9.1 uM N5O C12 H16 N6 O5 c1nc(c2c(n....
235 1QY8 - RDI C18 H23 Cl O6 C[C@@H]1C[....
236 6D28 Kd = 200 nM NEC C12 H16 N6 O4 CCNC(=O)[C....
237 6N8Y Kd = 4.2 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
238 3NMQ - 7PP C21 H24 Cl N5 O2 Cc1cnc(c(c....
239 5UCJ Kd = 0.44 uM KU3 C19 H17 F N2 O3 CC(C)c1cc(....
240 1UYM - PU3 C19 H25 N5 O3 CCCCn1c(nc....
241 5UC4 Kd = 0.35 uM 83S C19 H19 N O3 CC(C)c1cc(....
242 2BRC ic50 = 7.1 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
243 4CE3 - L4V C18 H22 Cl N O4 CN1CCC/C=C....
244 2VW5 Ki = 3 nM BC6 C28 H42 N2 O6 C[C@H]1CCC....
245 4ASA - 59C C32 H45 N3 O8 C[C@H]1C[C....
246 1BGQ Kd = 2.7 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
247 2XX2 - 13C C17 H20 Cl N O4 c1c(c2c(c(....
248 2WEP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
249 2WER Kd = 90 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
250 2YGA Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
251 2FXS Kd = 0.52 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
252 2XX4 - 13I C20 H26 Cl N O6 CCO[C@H]([....
253 1AM1 Kd = 132 mM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
254 2XD6 ic50 = 0.011 uM XD6 C18 H19 Cl O6 c1c(c2c(c(....
255 2CGF Kd = 0.39 uM P2N C17 H19 Cl O5 c1c(c2c(c(....
256 1AMW Kd = 29 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
257 4ASG - 814 C35 H44 N2 O9 C[C@H]1C[C....
258 1A4H - GDM C29 H40 N2 O9 C[C@H]1C[C....
259 4CE2 - BO5 C19 H24 Cl N O4 CN1CC/C=C/....
260 2BRE ic50 < 1 uM KJ2 C18 H18 Cl N3 O3 c1cc(ccc1c....
261 2IWX Kd = 0.21 uM M1S C18 H21 Cl O5 c1c(c2c(c(....
262 2XX5 - 13N C25 H27 Cl N2 O5 c1ccc(cc1)....
263 2YGF Kd = 12 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
264 2VWC Ki = 0.24 uM BC2 C30 H42 N2 O8 C[C@H]1C[C....
265 4CE1 - 7FK C20 H26 Cl N O4 CN1CC/C=C/....
266 2WEQ Kd = 1.27 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
267 2YGE Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
268 5F5R - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
269 6CJS - 2GJ C26 H31 N3 O5 CCNC(=O)c1....
270 6CJL - RDC C18 H17 Cl O6 C[C@@H]1C[....
271 6CJR - E0G C23 H27 F3 N4 O3 CC1(Cc2c(c....
272 6CJJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
273 3K60 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
274 1YC3 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
275 1YC4 Kd = 0.28 uM 43P C14 H14 N4 O2 CCc1cc(c(c....
276 1YC1 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NEC; Similar ligands found: 232
No: Ligand ECFP6 Tc MDL keys Tc
1 NEC 1 1
2 N5O 0.794118 0.893939
3 N5A 0.771429 0.921875
4 3DH 0.573333 0.850746
5 ADN 0.565217 0.876923
6 RAB 0.565217 0.876923
7 XYA 0.565217 0.876923
8 5CD 0.56338 0.833333
9 5AD 0.558824 0.885246
10 5N5 0.549296 0.90625
11 A4D 0.541667 0.876923
12 EP4 0.540541 0.826087
13 5AS 0.536585 0.694118
14 DTA 0.533333 0.785714
15 M2T 0.533333 0.777778
16 6RE 0.531646 0.780822
17 MTA 0.526316 0.823529
18 A3G 0.525 0.880597
19 SFB 0.524272 0.651685
20 J7C 0.518519 0.791667
21 A3T 0.517647 0.907692
22 GJV 0.512195 0.77027
23 S7M 0.511111 0.773333
24 Y3J 0.506849 0.828125
25 KG4 0.5 0.75
26 45A 0.5 0.746667
27 B4P 0.5 0.746667
28 5X8 0.5 0.811594
29 AP5 0.5 0.746667
30 ABM 0.5 0.746667
31 LMS 0.5 0.654762
32 AMP 0.5 0.743243
33 A 0.5 0.743243
34 A2D 0.5 0.746667
35 ARX 0.5 0.776316
36 A3S 0.494118 0.865672
37 SON 0.494118 0.717949
38 S4M 0.493976 0.74359
39 8LE 0.488889 0.730769
40 SA8 0.488636 0.794521
41 NVA 2AD 0.488636 0.857143
42 CA0 0.488372 0.75
43 BA3 0.488095 0.746667
44 DSH 0.487805 0.791667
45 3AM 0.4875 0.753425
46 7D7 0.486111 0.791045
47 NVA LMS 0.484211 0.651685
48 TSB 0.483871 0.690476
49 A5A 0.483516 0.678571
50 SAH 0.483146 0.788732
51 G5A 0.483146 0.674419
52 HEJ 0.482759 0.746667
53 ATP 0.482759 0.746667
54 SFG 0.482759 0.797101
55 ADP 0.482353 0.746667
56 A3N 0.481928 0.865672
57 ZAS 0.481481 0.788732
58 LEU LMS 0.479167 0.633333
59 GEK 0.478723 0.756757
60 ANP 0.477778 0.727273
61 SAM 0.477778 0.75
62 PRX 0.477273 0.75
63 5FA 0.477273 0.746667
64 AQP 0.477273 0.746667
65 AN2 0.476744 0.736842
66 SRA 0.47561 0.705128
67 OVE 0.47561 0.736842
68 2AM 0.475 0.767123
69 0UM 0.473684 0.833333
70 4AD 0.473684 0.730769
71 NSS 0.473684 0.655172
72 VMS 0.473118 0.662791
73 54H 0.473118 0.662791
74 52H 0.473118 0.655172
75 EEM 0.472527 0.75
76 5AL 0.472527 0.76
77 MHZ 0.471264 0.734177
78 M33 0.471264 0.76
79 AU1 0.471264 0.727273
80 MAO 0.470588 0.7125
81 AP2 0.470588 0.717949
82 A12 0.470588 0.717949
83 AOC 0.46988 0.797101
84 8X1 0.468085 0.651685
85 53H 0.468085 0.655172
86 DAL AMP 0.468085 0.76
87 SO8 0.466667 0.895522
88 VRT 0.466667 0.869565
89 SAI 0.466667 0.777778
90 2VA 0.465909 0.880597
91 K15 0.463918 0.786667
92 9ZD 0.463158 0.721519
93 9ZA 0.463158 0.721519
94 8LH 0.462366 0.763158
95 SSA 0.462366 0.674419
96 SMM 0.462366 0.721519
97 GAP 0.461538 0.773333
98 APR 0.460674 0.746667
99 APC 0.460674 0.717949
100 AR6 0.460674 0.746667
101 3AD 0.460526 0.833333
102 AT4 0.45977 0.717949
103 ADP MG 0.45977 0.743243
104 A7D 0.45977 0.8
105 LSS 0.458333 0.640449
106 A03 0.458333 0.779221
107 APC MG 0.455556 0.723684
108 AGS 0.455556 0.708861
109 AD9 0.455556 0.727273
110 SAP 0.455556 0.708861
111 A5D 0.455556 0.785714
112 ADX 0.454545 0.674699
113 SXZ 0.454545 0.75
114 62X 0.453608 0.74359
115 DLL 0.453608 0.736842
116 A3P 0.453488 0.72
117 8LQ 0.452632 0.74026
118 5CA 0.452632 0.674419
119 50T 0.449438 0.736842
120 ACP 0.449438 0.727273
121 OAD 0.44898 0.773333
122 8QN 0.447917 0.76
123 OOB 0.447917 0.736842
124 SRP 0.446809 0.74026
125 A02 0.446281 0.776316
126 CC5 0.445946 0.818182
127 ACK 0.445783 0.760563
128 T99 0.445652 0.717949
129 TAT 0.445652 0.717949
130 ACQ 0.445652 0.727273
131 WAQ 0.444444 0.7
132 P5A 0.444444 0.644444
133 7D5 0.444444 0.688312
134 DSZ 0.443299 0.655172
135 PAJ 0.443299 0.746835
136 1ZZ 0.44 0.707317
137 TXA 0.44 0.763158
138 3OD 0.44 0.773333
139 9K8 0.44 0.651685
140 ADP PO3 0.43956 0.743243
141 PAP 0.43956 0.733333
142 ADV 0.43956 0.717949
143 RBY 0.43956 0.717949
144 ATP MG 0.43956 0.743243
145 AHX 0.438776 0.734177
146 ARG AMP 0.438095 0.698795
147 D3Y 0.4375 0.84058
148 MAP 0.4375 0.708861
149 B1U 0.436893 0.602151
150 MYR AMP 0.435644 0.707317
151 9X8 0.434343 0.730769
152 3UK 0.434343 0.727273
153 H1Q 0.433333 0.733333
154 5SV 0.43299 0.7125
155 6YZ 0.431579 0.727273
156 5F1 0.43038 0.753623
157 GSU 0.43 0.636364
158 KAA 0.43 0.651685
159 B5V 0.43 0.717949
160 3NZ 0.43 0.830986
161 AMO 0.428571 0.74026
162 UHB 0.428571 0.797297
163 RP1 0.428571 0.679487
164 SP1 0.428571 0.679487
165 QQY 0.428571 0.72
166 8PZ 0.427184 0.655172
167 HQG 0.427083 0.736842
168 YLP 0.425926 0.731707
169 NB8 0.425743 0.7125
170 ME8 0.425743 0.686747
171 PTJ 0.425743 0.7125
172 AAT 0.425532 0.77027
173 7D3 0.425287 0.692308
174 00A 0.424242 0.7
175 3L1 0.423077 0.797101
176 3D1 0.423077 0.797101
177 A22 0.42268 0.736842
178 7D4 0.422222 0.692308
179 HY8 0.422018 0.797297
180 ALF ADP 0.421053 0.6875
181 ATF 0.421053 0.717949
182 ADP ALF 0.421053 0.6875
183 KH3 0.420561 0.8
184 A2P 0.420455 0.72973
185 CMP 0.420455 0.726027
186 2BA 0.420455 0.716216
187 TYR AMP 0.419048 0.708861
188 S8M 0.418367 0.733333
189 OMR 0.418182 0.719512
190 ADP VO4 0.416667 0.714286
191 VO4 ADP 0.416667 0.714286
192 QQX 0.416667 0.710526
193 LAD 0.415842 0.725
194 PR8 0.415842 0.716049
195 J4G 0.415842 0.708861
196 NOC 0.415584 0.815385
197 YLB 0.414414 0.731707
198 A3R 0.414141 0.74359
199 A1R 0.414141 0.74359
200 ADQ 0.414141 0.75
201 B5Y 0.413462 0.730769
202 FA5 0.413462 0.717949
203 B5M 0.413462 0.730769
204 2A5 0.413043 0.705128
205 FYA 0.411765 0.714286
206 JB6 0.411765 0.679012
207 7MD 0.411215 0.728395
208 PPS 0.410526 0.654762
209 YSA 0.409524 0.636364
210 XAH 0.409524 0.707317
211 ATR 0.408602 0.743243
212 KB1 0.407767 0.76
213 25L 0.407767 0.736842
214 4YB 0.407407 0.622222
215 DQV 0.407407 0.76
216 A6D 0.405941 0.696203
217 4UV 0.40566 0.708861
218 OZV 0.40404 0.746667
219 25A 0.40404 0.723684
220 9SN 0.403846 0.691358
221 HZ2 0.40367 0.797297
222 DA 0.402299 0.688312
223 D5M 0.402299 0.688312
224 7C5 0.401869 0.746667
225 7MC 0.401786 0.731707
226 YLC 0.401786 0.728395
227 48N 0.4 0.734177
228 V3L 0.4 0.723684
229 ARJ 0.4 0.8
230 6MD 0.4 0.863636
231 YAP 0.4 0.708861
232 AYB 0.4 0.722892
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
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