Receptor
PDB id Resolution Class Description Source Keywords
2uwd 1.9 Å EC: 3.6.4.10 INHIBITION OF THE HSP90 MOLECULAR CHAPERONE IN VITRO AND IN VIVO BY NOVEL, SYNTHETIC, POTENT RESORCINYLIC PYRAZOLE, I SOXAZOLE AMIDE ANALOGS HOMO SAPIENS CHAPERONE HEAT SHOCK ATP-BINDING PHOSPHORYLATION NUCLEOTIDE-BINDING
Ref.: INHIBITION OF THE HEAT SHOCK PROTEIN 90 MOLECULAR CHAPERONE IN VITRO AND IN VIVO BY NOVEL, SYNTHETIC, POTENT RESORCINYLIC PYRAZOLE/ISOXAZOLE AMIDE ANALOGUES. MOL.CANCER THER. V. 6 1198 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data Chemaxon Viewer Molecular Weight (Da) Formula SMILES
2GG A:1228;
Valid;
none;
Kd = 4.5 nM 388.802 C19 H17 Cl N2 O5 CCNC(...
MG A:1225;
A:1226;
Part of Protein;
Part of Protein;
none;
none;
submit data 24.305 Mg [Mg+2...
SO4 A:1227;
Invalid;
none;
submit data 96.063 O4 S [O-]S...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4B7P 1.7 Å EC: 3.6.4.10 STRUCTURE OF HSP90 WITH NMS-E973 INHIBITOR BOUND HOMO SAPIENS ATPASE CHAPERONE ATP-BINDING
Ref.: NMS-E973, A NOVEL SYNTHETIC INHIBITOR OF HSP90 WITH ACTIVITY IN MODELS OF DRUG RESISTANCE TO TARGETED A INCLUDING INTRACRANIAL METASTASES. CLIN.CANCER RES. V. 19 3520 2013
Members (156)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4U93 ic50 = 0.013 uM 990 C20 H18 F N5 O2 Cc1c2c(nc(....
2 4CWS Ki = 0.012 uM G3R C19 H18 N6 O3 c1cc2c(cc1....
3 2BYH ic50 = 0.258 uM 2D7 C18 H14 Cl N3 O4 CC(=O)c1cc....
4 2YI0 Kd = 7.5 nM YI0 C15 H11 Cl N2 O3 S COc1ccc(cc....
5 4EGI ic50 = 150 uM B2J C6 H10 N4 S CCSc1nc(nc....
6 2QFO Ki = 18 uM A13 C6 H6 F3 N3 Cc1cc(nc(n....
7 2WI7 ic50 = 0.058 uM 2KL C21 H23 Cl2 N5 O2 S CCNC(=O)c1....
8 2YEI - XQK C9 H9 N3 O3 Cc1c(c([nH....
9 1OSF - KOS C32 H48 N4 O8 C[C@H]1C[C....
10 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1[....
11 2YED - ADE C5 H5 N5 c1[nH]c2c(....
12 2YKC - YKC C25 H17 N5 O c1ccc2c(c1....
13 2WI2 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
14 3RLP Kd = 0.084 uM 3RP C12 H11 Cl2 N3 O Cc1cc(nc(n....
15 2YE7 - 2GA C8 H10 N4 S3 Cc1c(c(n[n....
16 1UYF ic50 = 30 uM PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
17 1UY7 ic50 > 200 uM PU4 C17 H21 N5 O CCCCn1c(nc....
18 3VHC Kd = 1.3 nM VHC C22 H22 N4 O2 S Cc1cc(c2cc....
19 3B24 Kd = 0.042 mM B2J C6 H10 N4 S CCSc1nc(nc....
20 2YK2 - YJX C18 H14 N4 O c1ccc2c(c1....
21 2XHR Kd = 0.0048 uM C0P C16 H17 Cl3 N4 O2 c1c(c(cc(c....
22 3R92 ic50 = 0.883 uM 06J C26 H34 N4 O2 Cc1c2n(c3c....
23 3EKR Ki = 2.8 uM PY9 C18 H19 N O3 Cc1ccccc1[....
24 3R4N Ki = 0.13 uM FU5 C15 H15 Cl F3 N3 O Cc1cc(nc(n....
25 2CCT ic50 = 6.3 uM 2E1 C16 H20 Cl N5 O3 CCNC(=O)c1....
26 4CWN Ki = 2.6 uM 6LV C18 H17 N5 O2 COc1cc(cc(....
27 1YET - GDM C29 H40 N2 O9 C[C@H]1C[C....
28 2YEG - XQG C6 H6 N4 S CSc1c2c([n....
29 3OWD - MEY C24 H18 Cl N3 O5 S c1ccc2c(c1....
30 3QDD ic50 = 5.1 nM 94M C14 H15 Cl N6 O Cc1cnc(c(c....
31 3BMY ic50 = 0.03 uM CXZ C19 H20 Cl N3 O4 c1cc2c(cc1....
32 3VHD Kd = 0.52 nM VHE C19 H23 N5 O2 S Cc1cc(c2cc....
33 2XJJ Kd = 0.31 uM L81 C19 H20 N2 O2 CC1(CNc2c1....
34 2YE3 - VXX C9 H10 O4 COc1cc(ccc....
35 2H55 - DZ8 C19 H22 F I N6 O2 CC(C)NCCCn....
36 1UYK ic50 = 17.1 uM PUX C17 H18 F N5 O2 CCCCn1c(nc....
37 2XDS - MT0 C9 H7 Cl N2 Cc1c2ccccc....
38 1UY8 ic50 = 75 uM PU5 C17 H21 N5 O CCCCn1c(nc....
39 2WI1 ic50 > 4000 uM ZZ2 C8 H13 N3 O2 Cc1cc(nc(n....
40 3T10 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
41 4FCR Kd = 0.4 nM 0TM C19 H18 Cl N5 O3 S CN(C)C(=O)....
42 2YEC - XQ0 C8 H8 N2 O Cc1c2ccc(c....
43 4CWR Ki = 0.005 uM HAJ C17 H12 F N5 O2 c1cc2c(c(c....
44 3EKO Ki = 0.2 uM PYU C11 H9 N O4 c1ccn(c1)C....
45 4CWQ Ki = 0.088 uM W2D C17 H14 N6 O4 S c1cc2c(cc1....
46 2YE4 - 2FY C9 H10 O3 CCC(=O)c1c....
47 2BSM ic50 = 1.5 uM BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
48 1UYE ic50 > 200 uM PU9 C20 H22 Cl N5 O3 COc1cc(c(c....
49 4O07 Ki = 0.042 uM FGH C27 H35 N3 O2 CC(C)Cc1cc....
50 2JJC - LGA C4 H5 N3 c1cnc(nc1)....
51 2YKI Kd = 0.35 nM YKI C27 H18 N6 O c1ccc2c(c1....
52 3RLQ Ki = 0.04 uM 3RQ C15 H10 Cl2 N4 O Cc1nc(c2c(....
53 3MNR - SD1 C27 H31 N3 O5 Cc1cc2c(n1....
54 3K99 Ki = 60 nM PFT C15 H13 N O3 c1ccc2c(c1....
55 2YI5 Kd = 39 nM YI5 C16 H13 Cl N2 O4 S COc1ccc(cc....
56 1UY9 ic50 = 15.3 uM PU6 C17 H19 N5 O2 CCCCn1c(nc....
57 3OWB - BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
58 2YKB - YKB C23 H19 N5 O2 c1ccc2c(c1....
59 2YEF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
60 3B28 Kd = 0.0034 uM B2X C16 H13 Cl N4 O S CSc1nc(nc(....
61 3R4P Ki = 0.011 uM FU7 C21 H21 Cl2 F2 N7 O2 CC(CNC(=O)....
62 4NH8 Ki = 3 nM 2LC C22 H26 F N3 O3 Cc1cn(c2c1....
63 2QG2 Ki = 4 uM A91 C17 H15 N5 O2 Cc1cc(nc(n....
64 4B7P Kd = 0.346 nM 9UN C22 H22 N4 O7 CN1CCC(CC1....
65 4EFT ic50 = 85 uM EFT C16 H19 N3 O c1cc2c(cc1....
66 2XDK Kd = 250 uM XDK C9 H8 N4 c1cc(cnc1)....
67 2WI6 ic50 = 0.23 uM ZZ6 C15 H12 Cl2 N4 O S CCNC(=O)c1....
68 2YEH - 2KU C9 H13 N5 O COCCCNc1c2....
69 2VCI ic50 = 0.021 uM 2GJ C26 H31 N3 O5 CCNC(=O)c1....
70 3QTF ic50 = 0.11 uM 05S C24 H32 N4 O2 Cc1c2n(c3c....
71 4L94 - S46 C12 H16 N2 O2 CN1CCN(CC1....
72 2YKE - YKE C29 H19 N5 O c1cc(c2ccc....
73 4O04 Ki = 0.69 uM 2Q8 C21 H25 N3 O2 CC1(Cc2c(c....
74 2WI5 ic50 = 0.9 uM ZZ5 C17 H15 N5 O2 S CCOc1ccc(c....
75 2YE5 - 2A7 C7 H8 O3 COc1cc(cc(....
76 2XAB Kd = 0.54 nM VHD C18 H19 N O3 CC(C)c1cc(....
77 3FT5 ic50 = 15 uM MO8 C8 H11 N3 S Cc1c2c(nc(....
78 2UWD Kd = 4.5 nM 2GG C19 H17 Cl N2 O5 CCNC(=O)c1....
79 1UYH ic50 = 14.3 uM PU0 C18 H22 F N5 O2 CCCCn1c(nc....
80 2XDU - LGA C4 H5 N3 c1cnc(nc1)....
81 2YEB - 2K4 C7 H6 N2 O c1cc2cn[nH....
82 2XDL Kd = 790 uM 2DL C12 H17 N O3 CCN(CC)C(=....
83 3B26 Kd = 0.23 uM B2L C17 H15 N3 O Cc1cc(nc(n....
84 3T0Z - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
85 4L8Z ic50 = 18.7 uM RL1 C22 H17 Br N4 O3 c1ccc2c(c1....
86 2YK9 - YK9 C19 H11 N3 O c1ccc2c(c1....
87 4AWQ ic50 = 479 nM 592 C29 H32 N4 O3 Cc1c(cccc1....
88 2VCJ ic50 = 0.021 uM 2EQ C23 H24 Cl N3 O5 CCNC(=O)c1....
89 3RLR Ki = 0.03 uM 3RR C16 H12 Cl2 N4 O Cc1c(c2c(n....
90 2XDX Kd = 0.35 uM WOE C11 H10 Cl N3 O COc1ccccc1....
91 4L91 - X29 C12 H7 Br Cl N3 O2 c1cc2nnc(n....
92 3HEK Ki = 3.5 nM BD0 C22 H24 Cl F2 N2 O3 c1cc(ccc1C....
93 2XHT Kd = 1.1 uM C0Y C15 H21 N O3 CC(C)(C)c1....
94 2YEE - 2EC C7 H9 N5 CCn1cnc2c1....
95 3K98 Ki < 1 nM 1RC C18 H17 Cl N2 O4 CCNC(=O)[C....
96 3INX ic50 = 0.022 uM JZC C24 H30 N2 O6 c1c(cc(c2c....
97 3RKZ ic50 = 0.083 uM 06T C28 H39 N5 O3 Cc1c2n(c3c....
98 2WI3 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
99 4EEH ic50 = 45 uM HH6 C13 H10 N2 O2 c1cc(ccc1c....
100 3B27 Kd = 6.9 uM B2T C10 H9 Cl N4 S CSc1nc(nc(....
101 4BQG - 50Q C12 H8 Cl2 O3 c1cc(c(cc1....
102 1UYD ic50 > 200 uM PU8 C19 H24 Cl N5 O3 CCCCn1c(nc....
103 2YE8 - 2D3 C9 H9 N3 O3 Cc1c(c(n[n....
104 2FWZ ic50 = 50 nM H71 C18 H21 I N6 O2 S CC(C)NCCCn....
105 2BYI ic50 = 0.461 uM 2DD C17 H15 Cl N4 O5 S c1cc(ccc1C....
106 2YI6 - 6QM C18 H18 N2 O3 S CCc1cc(c(c....
107 2YJX - YJX C18 H14 N4 O c1ccc2c(c1....
108 3VHA Kd = 40 nM VHA C21 H21 N3 O2 S Cc1ccc2cc1....
109 4CWP Ki = 0.17 uM TV2 C17 H13 N5 O2 c1ccc2c(c1....
110 4NH7 Ki = 4 nM HIE C23 H27 F3 N4 O3 CC1(Cc2c(c....
111 4EFU ic50 = 0.25 uM EFU C24 H23 N3 O2 Cc1cccc(c1....
112 2YJW - YJW C16 H13 N O3 Cc1c(c(no1....
113 1UYG ic50 = 53.5 uM PU2 C14 H14 F N5 O2 COc1ccc(c(....
114 3D0B Kd = 0.29 uM SNX C22 H23 N3 O3 COCCNc1cc(....
115 2WI4 ic50 = 1.56 uM ZZ4 C16 H11 Cl2 N5 c1ccc(cc1)....
116 2YEJ - XQK C9 H9 N3 O3 Cc1c(c([nH....
117 4O05 Ki = 0.037 uM 2Q9 C26 H34 N4 O2 CC(C)Nc1cc....
118 3B25 Kd = 0.86 uM B2K C12 H13 N3 O2 S Cc1ccc(cc1....
119 3OW6 - MEX C13 H10 N2 O3 c1ccc2c(c1....
120 3FT8 ic50 = 0.03 uM MOJ C20 H18 F N5 O Cc1c2c(nc(....
121 4AWO ic50 = 24 nM 99B C29 H37 N5 O3 CC[C@@H](C....
122 1UYI ic50 = 4.1 uM PUZ C19 H20 F N5 O2 COc1ccc(c(....
123 1BYQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
124 1UY6 ic50 > 200 uM PU3 C19 H25 N5 O3 CCCCn1c(nc....
125 4EGH ic50 = 550 uM 0OY C11 H13 N O3 c1cc(ccc1C....
126 4CWF Ki = 32.4 uM H05 C12 H13 N5 CCCc1nc2cc....
127 4W7T ic50 = 0.9 uM 3JC C15 H15 N3 O Cc1c2c(nc(....
128 2XJX Kd = 0.71 nM XJX C24 H31 N3 O3 CC(C)c1cc(....
129 4AWP ic50 = 81 nM 99A C30 H33 N5 O3 Cc1cc(c(cc....
130 2XJG Kd = 0.015 uM XJG C19 H21 N O3 CC(C)c1cc(....
131 4CWT Ki = 0.179 uM IK9 C19 H17 F N6 O3 c1cc2c(cc1....
132 3INW ic50 = 0.039 uM JZB C24 H29 Cl N2 O6 c1c(c2c(c(....
133 3HHU ic50 = 41 nM 819 C21 H24 N4 O4 S CCOC(=O)NC....
134 4BQJ - XKL C18 H15 N3 O7 CCNC(=O)c1....
135 4O09 Ki = 0.02 uM 2R6 C24 H30 N2 O2 Cc1cn(c2c1....
136 2BT0 ic50 = 5.7 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
137 4O0B Ki = 0.005 uM 2QA C25 H30 N2 O2 Cc1cn(c2c1....
138 4JQL ic50 = 1 uM VJ6 C28 H41 N3 O9 C[C@H]1/C=....
139 1UYC ic50 = 41 uM PU7 C18 H23 N5 O2 CCCCn1c(nc....
140 2QG0 Ki = 1.9 uM A94 C17 H19 N5 O4 S Cc1cc(nc(n....
141 2XK2 Kd = 10 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
142 2YE9 - 2D4 C20 H15 N O4 S2 c1ccc2c(c1....
143 3R91 ic50 = 0.092 uM 06H C25 H32 N4 O3 Cc1c2n(c3c....
144 2FWY ic50 = 200 nM H64 C18 H21 Br N6 O2 S CC(C)NCCCn....
145 2CCS ic50 = 2 uM 4BH C13 H15 Cl N4 O2 c1c(c(cc(c....
146 3R4M Ki = 1.2 uM WOE C11 H10 Cl N3 O COc1ccccc1....
147 2YKJ - YKJ C25 H18 N6 O c1ccc2c(c1....
148 4FCP - 42C C7 H9 N5 CN(C)c1c2c....
149 4EGK ic50 = 40 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
150 3WHA Kd = 0.48 nM WHA C19 H18 Cl N5 O2 S c1cc2c3c(c....
151 2YEA - 2A9 C8 H10 O3 COc1ccc(cc....
152 2YI7 Kd = 4.8 nM BZ8 C16 H13 Cl N2 O3 S CCOc1ccc(c....
153 3BM9 ic50 = 0.19 uM BXZ C13 H8 Br N O4 c1cc2c(cc1....
154 2YE2 - XQI C9 H10 O4 COC(=O)Cc1....
155 4FCQ Kd = 0.156 uM 2N6 C16 H14 N4 S Cc1ccc(c(c....
156 4CWO Ki = 6.1 uM T62 C16 H13 N5 O2 c1ccc2c(c1....
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