Receptor
PDB id Resolution Class Description Source Keywords
1XL0 1.92 Å EC: 2.4.1.1 KINETIC AND CRYSTALLOGRAPHIC STUDIES ON 2-(BETA-D-GLUCOPYRAN METHYL-1,3,4-OXADIAZOLE,-BENZOTHIAZOLE, AND-BENZIMIDAZOLE, O F MUSCLE GLYCOGEN PHOSPHORYLASE B. EVIDENCE FOR A NEW BIND ORYCTOLAGUS CUNICULUS GLYCOGENOLYSIS TYPE 2 DIABETES TRANSFERASE
Ref.: KINETIC AND CRYSTALLOGRAPHIC STUDIES ON 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1, 3, 4-OXADIAZO -BENZOTHIAZOLE, AND -BENZIMIDAZOLE, INHIBITORS OF M GLYCOGEN PHOSPHORYLASE B. EVIDENCE FOR A NEW BINDIN PROTEIN SCI. V. 14 873 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OX2 A:998;
Valid;
none;
Ki = 145.2 uM
246.217 C9 H14 N2 O6 Cc1nn...
PLP A:999;
Invalid;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2AMV 2.3 Å EC: 2.4.1.1 THE STRUCTURE OF GLYCOGEN PHOSPHORYLASE B WITH AN ALKYL- DIHYDROPYRIDINE-DICARBOXYLIC ACID ORYCTOLAGUS CUNICULUS GLYCOGEN PHOSPHORYLASE GLYCOGEN METABOLISM DIABETES INHIBGLYCOSYLTRANSFERASE TRANSFERASE
Ref.: THE STRUCTURE OF GLYCOGEN PHOSPHORYLASE B WITH AN ALKYLDIHYDROPYRIDINE-DICARBOXYLIC ACID COMPOUND, A POTENT INHIBITOR. STRUCTURE V. 5 1413 1997
Members (171)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3MRT ic50 = 200 uM 12E C13 H18 N4 O5 S c1cnccc1/C....
2 1AXR Ki = 540 uM HTP C7 H12 N3 O4 c1c2[n+]([....
3 1FTY - GL7 C9 H14 N2 O7 CN1C(=O)[C....
4 3MQF ic50 = 5.7 uM 20X C14 H18 F N3 O5 S c1cc(ccc1/....
5 3MS7 ic50 = 370 uM 22S C14 H18 Cl N3 O5 S c1ccc(c(c1....
6 4EKY Ki = 303 uM D1J C15 H20 N2 O7 CCCC#CC1=C....
7 1C50 ic50 = 334 nM CHI C23 H23 Cl F N3 O3 c1cc(ccc1C....
8 6F3R Ki = 1.19 uM CKZ C21 H21 N3 O5 c1ccc-2c(c....
9 5MCB Ki = 2.5 mM CGG C16 H18 O9 c1cc(c(cc1....
10 3L7D Ki = 6.55 mM DK5 C17 H18 F N3 O5 c1ccc(cc1)....
11 1WUY ic50 = 1.6 uM BN3 C18 H15 Cl3 N2 O5 c1cc(c(cc1....
12 2PRI Ki = 1.23 mM D6G C6 H13 O8 P C1[C@H]([C....
13 6Y5O Ki = 3.89 uM O9Z C15 H9 F O4 c1cc(ccc1C....
14 1NOK Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
15 1WV0 ic50 = 2.9 uM BN4 C20 H20 Cl2 N2 O5 Cc1c(c(ccc....
16 5OWY - B0W C15 H17 N3 O7 c1cc(ccc1c....
17 1E1Y ic50 = 2.5 uM CPB C21 H20 Cl N O5 C[N@]1CC[C....
18 1B4D Ki = 15.6 uM CRA C9 H16 N2 O8 COC(=O)N[C....
19 6R0I Ki = 9.7 uM JNB C19 H21 N O6 c1ccc(cc1)....
20 4MI6 Ki = 48.68 uM 26V C20 H29 N O6 c1cc2c(cc1....
21 2QRM Ki = 92.5 uM M09 C14 H18 N2 O8 c1cc(ccc1C....
22 3G2I Ki = 13.7 uM RUG C9 H15 N3 O6 c1c(nnn1[C....
23 1XL0 Ki = 145.2 uM OX2 C9 H14 N2 O6 Cc1nnc(o1)....
24 5LRE - KS3 C18 H19 N3 O5 c1ccc2cc(c....
25 1GPY Kd ~ 25 uM G6P C6 H13 O9 P C([C@@H]1[....
26 2GJ4 ic50 = 319 nM 2TH C16 H13 Cl N2 O2 S c1ccc2c(c1....
27 2GPA - GLC C6 H12 O6 C([C@@H]1[....
28 1P4G Ki = 1.8 mM CGF C7 H14 N4 O6 C([C@@H]1[....
29 1Z6Q ic50 = 74 nM 195 C28 H18 N4 O11 c1cc(cc(c1....
30 3NC4 ic50 = 26.6 uM 26O C14 H19 N3 O6 S c1ccc(c(c1....
31 2AMV Ki = 1.6 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
32 3MS4 ic50 = 524.3 uM 21N C15 H18 F3 N3 O5 S c1cc(ccc1/....
33 3L79 Ki = 3.46 mM DKX C10 H13 F N2 O6 C1=CN(C(=O....
34 2QRH Ki = 19.6 uM M08 C14 H17 N O6 c1ccc(cc1)....
35 1WW3 Ki = 75 uM NTF C8 H12 F3 N O6 C([C@@H]1[....
36 3MTD ic50 = 340.5 uM 25E C14 H19 N3 O6 S c1cc(ccc1/....
37 1FU4 - GL9 C10 H15 N3 O8 CC(=O)NN1C....
38 1P2B - GLC GLC GLC GLC GLC n/a n/a
39 2FFR - DL6 C8 H14 N4 O6 C([C@@H]1[....
40 1WUT ic50 = 1.9 uM BN2 C21 H21 Cl3 N2 O5 c1ccc(c(c1....
41 2G9U ic50 = 0.84 uM G27 C15 H23 N O3 c1ccc(cc1)....
42 6F3U Ki = 11.5 uM CNK C18 H19 N3 O5 c1ccc2c(c1....
43 4CTN Ki = 10 uM M8P C19 H18 N2 O7 S c1ccc2cc(c....
44 2GM9 ic50 = 41 nM 3TH C16 H12 Cl N3 O2 S c1ccc2c(c1....
45 6S52 Ki = 162.3 uM KVN C13 H16 N4 O5 c1ccc(cc1)....
46 1NOI Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
47 4MHO Ki = 8.25 uM 26M C20 H23 N O7 c1ccc(cc1)....
48 3MT9 ic50 = 25.7 uM 18O C14 H18 N4 O7 S c1cc(ccc1/....
49 4CTM Ki = 24 uM MIF C8 H12 N2 O6 S C([C@@H]1[....
50 3SYR Ki = 7.9 uM GPK C10 H13 F N2 O7 C1=C(C(=O)....
51 6S4O Ki = 4.58 uM KV5 C19 H20 N2 O5 c1ccc2cc(c....
52 3G2N - OAK C13 H17 N O6 c1ccc(cc1)....
53 3NP7 ic50 = 95 uM Z15 C12 H15 Cl O7 c1c(c(cc(c....
54 2F3Q Ki = 0.22 mM 6GP C9 H15 N O8 COC(=O)C(=....
55 4YUA Ki = 13.4 uM REF C14 H6 O8 c1c2c-3c(c....
56 2IEI ic50 = 0.121 uM FRX C20 H19 Cl N4 O4 S c1ccc2c(c1....
57 4EL0 Ki = 32.4 uM D1K C15 H20 N2 O7 CCCC1=CC2=....
58 1WW2 Ki = 32 uM NBG C8 H15 N O6 CC(=O)N[C@....
59 4EL5 Ki = 4.7 uM D1M C12 H14 N2 O7 C#CC1=CN(C....
60 4MI3 Ki = 75.29 uM 26R C19 H29 N O6 C[C@H](Cc1....
61 3L7C Ki = 3.67 mM DK4 C10 H12 F2 N2 O6 C1=C(C(=O)....
62 6S4R Ki = 26.2 uM KVH C19 H19 N O5 S c1ccc2cc(c....
63 1FTQ - IMP C10 H13 N4 O8 P c1nc2c(n1[....
64 3T3E Ki = 1.02 uM GPQ C10 H13 Cl N2 O7 C1=C(C(=O)....
65 3GPB Kd = 9.5 mM G1P C6 H13 O9 P C([C@@H]1[....
66 2QRG Ki = 6.6 uM M07 C15 H19 N O7 COc1ccc(cc....
67 3L7B Ki = 4.01 mM DKZ C10 H14 F N3 O5 C1=CN(C(=O....
68 3AMV Ki = 10.8 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
69 5OX1 Ki = 1.95 uM B1K C15 H19 N3 O6 COc1ccc(cc....
70 2PRJ Ki = 32 uM NBG C8 H15 N O6 CC(=O)N[C@....
71 1C8L ic50 = 6.9 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
72 1XC7 Ki = 5.1 mM GL6 C8 H18 N O8 P COP(=O)(N[....
73 3MSC ic50 = 484.2 uM 24S C14 H18 N4 O7 S c1ccc(c(c1....
74 1FU7 - CR1 C8 H15 N O7 COC(=O)N[C....
75 4MRA ic50 = 33.5 uM QUE C15 H10 O7 c1cc(c(cc1....
76 5LRC Ki = 7 uM 73E C14 H17 N3 O5 c1ccc(cc1)....
77 2G9R ic50 = 0.84 uM G27 C15 H23 N O3 c1ccc(cc1)....
78 1FTW - GL5 C8 H12 N2 O8 C([C@@H]1[....
79 4MIC Ki = 4.98 uM 26Y C18 H25 N O6 CC(C)c1ccc....
80 1Z62 Ki = 16 uM IAA C18 H13 N3 O4 C1C=CC=C2C....
81 2SKD - IMP C10 H13 N4 O8 P c1nc2c(n1[....
82 5GPB - GPM C7 H15 O8 P C([C@@H]1[....
83 2G9V Ki = 5.2 uM IFM C6 H13 N O3 C1[C@@H]([....
84 3MT7 ic50 = 93.2 uM 16O C14 H18 Br N3 O5 S c1cc(ccc1/....
85 5OWZ Ki = 111 uM B0Z C15 H16 F3 N3 O5 c1cc(ccc1c....
86 2QRQ Ki = 7.9 uM S13 C15 H21 N O6 Cc1ccc(cc1....
87 5LRF Ki = 0.41 uM KS3 C18 H19 N3 O5 c1ccc2cc(c....
88 1A8I Ki = 3 uM GLS C8 H12 N2 O7 C([C@@H]1[....
89 8GPB Kd = 250 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
90 6F3J Ki = 4.42 uM CKQ C21 H21 N3 O7 c1cc(ccc1c....
91 3SYM Ki = 27.1 uM GP0 C11 H15 F N2 O8 C1=C(C(=O)....
92 1GG8 Ki = 1 mM GLG C7 H13 N O6 C([C@@H]1[....
93 3T3G Ki = 3.27 uM GPU C10 H13 Br N2 O7 C1=C(C(=O)....
94 5LRD Ki = 1.7 uM KS2 C15 H19 N3 O5 Cc1ccc(cc1....
95 3NP9 ic50 = 39.8 uM Z2T C13 H17 Cl O7 COc1cc(c(c....
96 1Z8D - AMP C10 H14 N5 O7 P c1nc(c2c(n....
97 6QA6 Ki = 2.11 uM HT8 C18 H18 N2 O6 c1ccc2cc(c....
98 3G2L Ki = 135.9 uM LEW C18 H19 N3 O5 c1ccc2c(c1....
99 4MI9 Ki = 376.87 uM 26W C18 H27 N O6 CCc1ccc(cc....
100 3G2J - 9GP C8 H15 N O7 C([C@@H]1[....
101 1P4J Ki = 0.88 mM CBF C7 H13 N O7 C([C@@H]1[....
102 1GGN Ki = 3.1 uM GLS C8 H12 N2 O7 C([C@@H]1[....
103 3L7A Ki = 46.42 uM DKY C17 H18 F N3 O6 c1ccc(cc1)....
104 1KTI Ki = 370 uM AZC C9 H16 N2 O7 CC(=O)NC(=....
105 2GPB Ki = 2 mM GLC C6 H12 O6 C([C@@H]1[....
106 6F3S Ki = 2.38 uM CKW C20 H21 N3 O5 c1ccc(cc1)....
107 2F3P Ki = 0.71 mM 4GP C8 H13 N O8 C([C@@H]1[....
108 5OX3 Ki = 2.9 uM B1N C14 H17 N3 O6 c1cc(ccc1c....
109 6S4P Ki = 158 uM KVE C19 H19 N O5 S c1ccc2cc(c....
110 1LWN - GLC C6 H12 O6 C([C@@H]1[....
111 1P29 - GLC GLC GLC GLC GLC n/a n/a
112 1XKX Ki = 8.6 uM IMK C14 H18 N2 O5 Cc1ccc2c(c....
113 2SKE - IMP C10 H13 N4 O8 P c1nc2c(n1[....
114 1FS4 - CRA C9 H16 N2 O8 COC(=O)N[C....
115 1GFZ Ki ~ 0.15 mM CFF C8 H10 N4 O2 Cn1cnc2c1C....
116 3S0J ic50 = 169.9 uM Z15 C12 H15 Cl O7 c1c(c(cc(c....
117 6S4K Ki = 310 uM KVW C15 H17 N O5 S c1ccc(cc1)....
118 1WV1 ic50 = 2.8 uM BN5 C20 H20 Cl2 N2 O5 Cc1c(cccc1....
119 6S51 Ki = 326 uM KVQ C15 H17 N O5 S c1ccc(cc1)....
120 6F3L Ki = 5.05 uM CJW C19 H19 N3 O7 c1cc(cc2c1....
121 6Y5C Ki = 21.36 uM O9T C16 H12 O4 Cc1ccc(cc1....
122 6R0H Ki = 56.1 uM JN2 C19 H20 F N O6 c1cc(cc(c1....
123 2F3S Ki = 0.92 mM 7GP C10 H17 N O8 CCOC(=O)C(....
124 6Y55 Ki = 2.23 uM O9Q C16 H12 O4 Cc1cccc(c1....
125 3T3D Ki = 12.39 uM CJB C10 H14 N2 O7 C1=CN(C(=O....
126 1K08 Ki = 4.6 uM BZD C14 H18 N2 O7 c1ccc(cc1)....
127 6QA8 Ki = 9 uM HTE C14 H16 N2 O6 c1ccc(cc1)....
128 5JTT Ki = 0.28 uM 6MY C15 H18 N2 O5 c1ccc(cc1)....
129 3G2H Ki = 151.3 uM KOT C14 H17 N3 O5 c1ccc(cc1)....
130 1C8K ic50 = 1 uM CPB C21 H20 Cl N O5 C[N@]1CC[C....
131 3MTA ic50 = 50.4 uM 22O C14 H18 Br N3 O5 S c1cc(cc(c1....
132 2QN1 - 0AS C30 H48 O5 C[C@@H]1CC....
133 5OX0 Ki = 33.5 uM B1H C14 H17 N4 O7 c1cc(ccc1c....
134 3MRV ic50 = 180 uM 16F C14 H19 N3 O6 S c1cc(cc(c1....
135 2PYD Ki = 1.7 mM GLC C6 H12 O6 C([C@@H]1[....
136 1P4H Ki = 0.31 mM CR6 C9 H16 N2 O7 CC(=O)N[C@....
137 4GPB - GFP C6 H12 F O8 P C([C@@H]1[....
138 1FU8 - CR6 C9 H16 N2 O7 CC(=O)N[C@....
139 5MEM Ki = 71 nM 7LS C23 H22 N4 O7 c1ccc2c(c1....
140 2SKC - GLC C6 H12 O6 C([C@@H]1[....
141 3MT8 ic50 = 28.3 uM 17T C14 H18 Cl N3 O5 S c1cc(ccc1/....
142 1LWO - GLC C6 H12 O6 C([C@@H]1[....
143 1K06 Ki = 4.6 uM BZD C14 H18 N2 O7 c1ccc(cc1)....
144 4YI3 Ki = 4.95 uM 4D0 C22 H26 N2 O7 c1ccc(cc1)....
145 5JTU Ki = 0.031 uM 6NE C19 H20 N2 O5 c1ccc2cc(c....
146 4MHS Ki = 5.14 uM 26Q C21 H23 N O6 c1ccc(cc1)....
147 5OX4 Ki = 0.67 uM B1W C14 H18 N4 O5 c1cc(ccc1c....
148 1XL1 Ki = 76 uM TH1 C14 H17 N O5 S Cc1ccc2c(c....
149 1H5U ic50 = 178 nM CHI C23 H23 Cl F N3 O3 c1cc(ccc1C....
150 2QRP Ki = 0.63 uM S06 C18 H21 N O6 c1ccc2cc(c....
151 3NPA ic50 = 136.4 uM Z57 C12 H15 Br O7 c1c(c(cc(c....
152 1P2G Ki = 7.4 mM GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
153 4Z5X Ki = 1730 uM GDE C7 H6 O5 c1c(cc(c(c....
154 4YI5 Ki = 2.53 uM 4D1 C19 H26 N2 O7 CC(C)c1ccc....
155 1NOJ Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
156 2F3U Ki = 1.41 mM 8GP C11 H18 N2 O7 C1CC1NC(=O....
157 1UZU Ki = 13.8 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
158 4CTO Ki = 9 uM M7C C15 H16 N2 O7 S c1ccc(cc1)....
159 3G2K Ki = 16.1 uM SKY C18 H19 N3 O5 c1ccc2cc(c....
160 6QA7 Ki = 13 uM HTW C18 H18 N2 O6 c1ccc2c(c1....
161 1Z6P ic50 = 0.9 uM 194 C21 H14 N2 O8 c1ccc(c(c1....
162 2PYI Ki = 179 uM DL8 C16 H20 N4 O6 c1ccc(cc1)....
163 3MRX ic50 = 406.5 uM 17S C15 H21 N3 O6 S COc1ccc(cc....
164 2IEG ic50 = 0.135 uM FRY C18 H15 Cl N4 O3 S c1ccc2c(c1....
165 2G9Q ic50 = 0.84 uM 1AB C5 H11 N O3 C1[C@H]([C....
166 3MTB ic50 = 23.2 uM 23V C14 H18 Cl N3 O5 S c1cc(cc(c1....
167 2OFF Ki = 0.46 uM OFF C23 H20 O10 c1cc(ccc1C....
168 1P2D - GLC GLC n/a n/a
169 1HLF Ki = 2.3 uM GL4 C8 H12 N2 O6 S C([C@@H]1[....
170 3MS2 ic50 = 192.4 uM 18S C15 H21 N3 O5 S Cc1ccc(cc1....
171 6S4H Ki = 68.6 uM KUQ C15 H18 N2 O5 c1ccc(cc1)....
70% Homology Family (185)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3MRT ic50 = 200 uM 12E C13 H18 N4 O5 S c1cnccc1/C....
2 1AXR Ki = 540 uM HTP C7 H12 N3 O4 c1c2[n+]([....
3 1FTY - GL7 C9 H14 N2 O7 CN1C(=O)[C....
4 3MQF ic50 = 5.7 uM 20X C14 H18 F N3 O5 S c1cc(ccc1/....
5 3MS7 ic50 = 370 uM 22S C14 H18 Cl N3 O5 S c1ccc(c(c1....
6 4EKY Ki = 303 uM D1J C15 H20 N2 O7 CCCC#CC1=C....
7 1C50 ic50 = 334 nM CHI C23 H23 Cl F N3 O3 c1cc(ccc1C....
8 6F3R Ki = 1.19 uM CKZ C21 H21 N3 O5 c1ccc-2c(c....
9 5MCB Ki = 2.5 mM CGG C16 H18 O9 c1cc(c(cc1....
10 3L7D Ki = 6.55 mM DK5 C17 H18 F N3 O5 c1ccc(cc1)....
11 1WUY ic50 = 1.6 uM BN3 C18 H15 Cl3 N2 O5 c1cc(c(cc1....
12 2PRI Ki = 1.23 mM D6G C6 H13 O8 P C1[C@H]([C....
13 6Y5O Ki = 3.89 uM O9Z C15 H9 F O4 c1cc(ccc1C....
14 1NOK Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
15 1WV0 ic50 = 2.9 uM BN4 C20 H20 Cl2 N2 O5 Cc1c(c(ccc....
16 5OWY - B0W C15 H17 N3 O7 c1cc(ccc1c....
17 1E1Y ic50 = 2.5 uM CPB C21 H20 Cl N O5 C[N@]1CC[C....
18 1B4D Ki = 15.6 uM CRA C9 H16 N2 O8 COC(=O)N[C....
19 6R0I Ki = 9.7 uM JNB C19 H21 N O6 c1ccc(cc1)....
20 4MI6 Ki = 48.68 uM 26V C20 H29 N O6 c1cc2c(cc1....
21 2QRM Ki = 92.5 uM M09 C14 H18 N2 O8 c1cc(ccc1C....
22 3G2I Ki = 13.7 uM RUG C9 H15 N3 O6 c1c(nnn1[C....
23 1XL0 Ki = 145.2 uM OX2 C9 H14 N2 O6 Cc1nnc(o1)....
24 5LRE - KS3 C18 H19 N3 O5 c1ccc2cc(c....
25 1GPY Kd ~ 25 uM G6P C6 H13 O9 P C([C@@H]1[....
26 2GJ4 ic50 = 319 nM 2TH C16 H13 Cl N2 O2 S c1ccc2c(c1....
27 2GPA - GLC C6 H12 O6 C([C@@H]1[....
28 1P4G Ki = 1.8 mM CGF C7 H14 N4 O6 C([C@@H]1[....
29 1Z6Q ic50 = 74 nM 195 C28 H18 N4 O11 c1cc(cc(c1....
30 3NC4 ic50 = 26.6 uM 26O C14 H19 N3 O6 S c1ccc(c(c1....
31 2AMV Ki = 1.6 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
32 3MS4 ic50 = 524.3 uM 21N C15 H18 F3 N3 O5 S c1cc(ccc1/....
33 3L79 Ki = 3.46 mM DKX C10 H13 F N2 O6 C1=CN(C(=O....
34 2QRH Ki = 19.6 uM M08 C14 H17 N O6 c1ccc(cc1)....
35 1WW3 Ki = 75 uM NTF C8 H12 F3 N O6 C([C@@H]1[....
36 3MTD ic50 = 340.5 uM 25E C14 H19 N3 O6 S c1cc(ccc1/....
37 1FU4 - GL9 C10 H15 N3 O8 CC(=O)NN1C....
38 1P2B - GLC GLC GLC GLC GLC n/a n/a
39 2FFR - DL6 C8 H14 N4 O6 C([C@@H]1[....
40 1WUT ic50 = 1.9 uM BN2 C21 H21 Cl3 N2 O5 c1ccc(c(c1....
41 2G9U ic50 = 0.84 uM G27 C15 H23 N O3 c1ccc(cc1)....
42 6F3U Ki = 11.5 uM CNK C18 H19 N3 O5 c1ccc2c(c1....
43 4CTN Ki = 10 uM M8P C19 H18 N2 O7 S c1ccc2cc(c....
44 2GM9 ic50 = 41 nM 3TH C16 H12 Cl N3 O2 S c1ccc2c(c1....
45 6S52 Ki = 162.3 uM KVN C13 H16 N4 O5 c1ccc(cc1)....
46 1NOI Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
47 4MHO Ki = 8.25 uM 26M C20 H23 N O7 c1ccc(cc1)....
48 3MT9 ic50 = 25.7 uM 18O C14 H18 N4 O7 S c1cc(ccc1/....
49 4CTM Ki = 24 uM MIF C8 H12 N2 O6 S C([C@@H]1[....
50 3SYR Ki = 7.9 uM GPK C10 H13 F N2 O7 C1=C(C(=O)....
51 6S4O Ki = 4.58 uM KV5 C19 H20 N2 O5 c1ccc2cc(c....
52 3G2N - OAK C13 H17 N O6 c1ccc(cc1)....
53 3NP7 ic50 = 95 uM Z15 C12 H15 Cl O7 c1c(c(cc(c....
54 2F3Q Ki = 0.22 mM 6GP C9 H15 N O8 COC(=O)C(=....
55 4YUA Ki = 13.4 uM REF C14 H6 O8 c1c2c-3c(c....
56 2IEI ic50 = 0.121 uM FRX C20 H19 Cl N4 O4 S c1ccc2c(c1....
57 4EL0 Ki = 32.4 uM D1K C15 H20 N2 O7 CCCC1=CC2=....
58 1WW2 Ki = 32 uM NBG C8 H15 N O6 CC(=O)N[C@....
59 4EL5 Ki = 4.7 uM D1M C12 H14 N2 O7 C#CC1=CN(C....
60 4MI3 Ki = 75.29 uM 26R C19 H29 N O6 C[C@H](Cc1....
61 3L7C Ki = 3.67 mM DK4 C10 H12 F2 N2 O6 C1=C(C(=O)....
62 6S4R Ki = 26.2 uM KVH C19 H19 N O5 S c1ccc2cc(c....
63 1FTQ - IMP C10 H13 N4 O8 P c1nc2c(n1[....
64 3T3E Ki = 1.02 uM GPQ C10 H13 Cl N2 O7 C1=C(C(=O)....
65 3GPB Kd = 9.5 mM G1P C6 H13 O9 P C([C@@H]1[....
66 2QRG Ki = 6.6 uM M07 C15 H19 N O7 COc1ccc(cc....
67 3L7B Ki = 4.01 mM DKZ C10 H14 F N3 O5 C1=CN(C(=O....
68 3AMV Ki = 10.8 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
69 5OX1 Ki = 1.95 uM B1K C15 H19 N3 O6 COc1ccc(cc....
70 2PRJ Ki = 32 uM NBG C8 H15 N O6 CC(=O)N[C@....
71 1C8L ic50 = 6.9 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
72 1XC7 Ki = 5.1 mM GL6 C8 H18 N O8 P COP(=O)(N[....
73 3MSC ic50 = 484.2 uM 24S C14 H18 N4 O7 S c1ccc(c(c1....
74 1FU7 - CR1 C8 H15 N O7 COC(=O)N[C....
75 4MRA ic50 = 33.5 uM QUE C15 H10 O7 c1cc(c(cc1....
76 5LRC Ki = 7 uM 73E C14 H17 N3 O5 c1ccc(cc1)....
77 2G9R ic50 = 0.84 uM G27 C15 H23 N O3 c1ccc(cc1)....
78 1FTW - GL5 C8 H12 N2 O8 C([C@@H]1[....
79 4MIC Ki = 4.98 uM 26Y C18 H25 N O6 CC(C)c1ccc....
80 1Z62 Ki = 16 uM IAA C18 H13 N3 O4 C1C=CC=C2C....
81 2SKD - IMP C10 H13 N4 O8 P c1nc2c(n1[....
82 5GPB - GPM C7 H15 O8 P C([C@@H]1[....
83 2G9V Ki = 5.2 uM IFM C6 H13 N O3 C1[C@@H]([....
84 3MT7 ic50 = 93.2 uM 16O C14 H18 Br N3 O5 S c1cc(ccc1/....
85 5OWZ Ki = 111 uM B0Z C15 H16 F3 N3 O5 c1cc(ccc1c....
86 2QRQ Ki = 7.9 uM S13 C15 H21 N O6 Cc1ccc(cc1....
87 5LRF Ki = 0.41 uM KS3 C18 H19 N3 O5 c1ccc2cc(c....
88 1A8I Ki = 3 uM GLS C8 H12 N2 O7 C([C@@H]1[....
89 8GPB Kd = 250 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
90 6F3J Ki = 4.42 uM CKQ C21 H21 N3 O7 c1cc(ccc1c....
91 3SYM Ki = 27.1 uM GP0 C11 H15 F N2 O8 C1=C(C(=O)....
92 1GG8 Ki = 1 mM GLG C7 H13 N O6 C([C@@H]1[....
93 3T3G Ki = 3.27 uM GPU C10 H13 Br N2 O7 C1=C(C(=O)....
94 5LRD Ki = 1.7 uM KS2 C15 H19 N3 O5 Cc1ccc(cc1....
95 3NP9 ic50 = 39.8 uM Z2T C13 H17 Cl O7 COc1cc(c(c....
96 1Z8D - AMP C10 H14 N5 O7 P c1nc(c2c(n....
97 6QA6 Ki = 2.11 uM HT8 C18 H18 N2 O6 c1ccc2cc(c....
98 3G2L Ki = 135.9 uM LEW C18 H19 N3 O5 c1ccc2c(c1....
99 4MI9 Ki = 376.87 uM 26W C18 H27 N O6 CCc1ccc(cc....
100 3G2J - 9GP C8 H15 N O7 C([C@@H]1[....
101 1P4J Ki = 0.88 mM CBF C7 H13 N O7 C([C@@H]1[....
102 1GGN Ki = 3.1 uM GLS C8 H12 N2 O7 C([C@@H]1[....
103 3L7A Ki = 46.42 uM DKY C17 H18 F N3 O6 c1ccc(cc1)....
104 1KTI Ki = 370 uM AZC C9 H16 N2 O7 CC(=O)NC(=....
105 2GPB Ki = 2 mM GLC C6 H12 O6 C([C@@H]1[....
106 6F3S Ki = 2.38 uM CKW C20 H21 N3 O5 c1ccc(cc1)....
107 2F3P Ki = 0.71 mM 4GP C8 H13 N O8 C([C@@H]1[....
108 5OX3 Ki = 2.9 uM B1N C14 H17 N3 O6 c1cc(ccc1c....
109 6S4P Ki = 158 uM KVE C19 H19 N O5 S c1ccc2cc(c....
110 1LWN - GLC C6 H12 O6 C([C@@H]1[....
111 1P29 - GLC GLC GLC GLC GLC n/a n/a
112 1XKX Ki = 8.6 uM IMK C14 H18 N2 O5 Cc1ccc2c(c....
113 2SKE - IMP C10 H13 N4 O8 P c1nc2c(n1[....
114 1FS4 - CRA C9 H16 N2 O8 COC(=O)N[C....
115 1GFZ Ki ~ 0.15 mM CFF C8 H10 N4 O2 Cn1cnc2c1C....
116 3S0J ic50 = 169.9 uM Z15 C12 H15 Cl O7 c1c(c(cc(c....
117 6S4K Ki = 310 uM KVW C15 H17 N O5 S c1ccc(cc1)....
118 1WV1 ic50 = 2.8 uM BN5 C20 H20 Cl2 N2 O5 Cc1c(cccc1....
119 6S51 Ki = 326 uM KVQ C15 H17 N O5 S c1ccc(cc1)....
120 6F3L Ki = 5.05 uM CJW C19 H19 N3 O7 c1cc(cc2c1....
121 6Y5C Ki = 21.36 uM O9T C16 H12 O4 Cc1ccc(cc1....
122 6R0H Ki = 56.1 uM JN2 C19 H20 F N O6 c1cc(cc(c1....
123 2F3S Ki = 0.92 mM 7GP C10 H17 N O8 CCOC(=O)C(....
124 6Y55 Ki = 2.23 uM O9Q C16 H12 O4 Cc1cccc(c1....
125 3T3D Ki = 12.39 uM CJB C10 H14 N2 O7 C1=CN(C(=O....
126 1K08 Ki = 4.6 uM BZD C14 H18 N2 O7 c1ccc(cc1)....
127 6QA8 Ki = 9 uM HTE C14 H16 N2 O6 c1ccc(cc1)....
128 5JTT Ki = 0.28 uM 6MY C15 H18 N2 O5 c1ccc(cc1)....
129 3G2H Ki = 151.3 uM KOT C14 H17 N3 O5 c1ccc(cc1)....
130 1C8K ic50 = 1 uM CPB C21 H20 Cl N O5 C[N@]1CC[C....
131 3MTA ic50 = 50.4 uM 22O C14 H18 Br N3 O5 S c1cc(cc(c1....
132 2QN1 - 0AS C30 H48 O5 C[C@@H]1CC....
133 5OX0 Ki = 33.5 uM B1H C14 H17 N4 O7 c1cc(ccc1c....
134 3MRV ic50 = 180 uM 16F C14 H19 N3 O6 S c1cc(cc(c1....
135 2PYD Ki = 1.7 mM GLC C6 H12 O6 C([C@@H]1[....
136 1P4H Ki = 0.31 mM CR6 C9 H16 N2 O7 CC(=O)N[C@....
137 4GPB - GFP C6 H12 F O8 P C([C@@H]1[....
138 1FU8 - CR6 C9 H16 N2 O7 CC(=O)N[C@....
139 5MEM Ki = 71 nM 7LS C23 H22 N4 O7 c1ccc2c(c1....
140 2SKC - GLC C6 H12 O6 C([C@@H]1[....
141 3MT8 ic50 = 28.3 uM 17T C14 H18 Cl N3 O5 S c1cc(ccc1/....
142 1LWO - GLC C6 H12 O6 C([C@@H]1[....
143 1K06 Ki = 4.6 uM BZD C14 H18 N2 O7 c1ccc(cc1)....
144 4YI3 Ki = 4.95 uM 4D0 C22 H26 N2 O7 c1ccc(cc1)....
145 5JTU Ki = 0.031 uM 6NE C19 H20 N2 O5 c1ccc2cc(c....
146 4MHS Ki = 5.14 uM 26Q C21 H23 N O6 c1ccc(cc1)....
147 5OX4 Ki = 0.67 uM B1W C14 H18 N4 O5 c1cc(ccc1c....
148 1XL1 Ki = 76 uM TH1 C14 H17 N O5 S Cc1ccc2c(c....
149 1H5U ic50 = 178 nM CHI C23 H23 Cl F N3 O3 c1cc(ccc1C....
150 2QRP Ki = 0.63 uM S06 C18 H21 N O6 c1ccc2cc(c....
151 3NPA ic50 = 136.4 uM Z57 C12 H15 Br O7 c1c(c(cc(c....
152 1P2G Ki = 7.4 mM GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
153 4Z5X Ki = 1730 uM GDE C7 H6 O5 c1c(cc(c(c....
154 4YI5 Ki = 2.53 uM 4D1 C19 H26 N2 O7 CC(C)c1ccc....
155 1NOJ Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
156 2F3U Ki = 1.41 mM 8GP C11 H18 N2 O7 C1CC1NC(=O....
157 1UZU Ki = 13.8 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
158 4CTO Ki = 9 uM M7C C15 H16 N2 O7 S c1ccc(cc1)....
159 3G2K Ki = 16.1 uM SKY C18 H19 N3 O5 c1ccc2cc(c....
160 6QA7 Ki = 13 uM HTW C18 H18 N2 O6 c1ccc2c(c1....
161 1Z6P ic50 = 0.9 uM 194 C21 H14 N2 O8 c1ccc(c(c1....
162 2PYI Ki = 179 uM DL8 C16 H20 N4 O6 c1ccc(cc1)....
163 3MRX ic50 = 406.5 uM 17S C15 H21 N3 O6 S COc1ccc(cc....
164 2IEG ic50 = 0.135 uM FRY C18 H15 Cl N4 O3 S c1ccc2c(c1....
165 2G9Q ic50 = 0.84 uM 1AB C5 H11 N O3 C1[C@H]([C....
166 3MTB ic50 = 23.2 uM 23V C14 H18 Cl N3 O5 S c1cc(cc(c1....
167 2OFF Ki = 0.46 uM OFF C23 H20 O10 c1cc(ccc1C....
168 1P2D - GLC GLC n/a n/a
169 1HLF Ki = 2.3 uM GL4 C8 H12 N2 O6 S C([C@@H]1[....
170 3MS2 ic50 = 192.4 uM 18S C15 H21 N3 O5 S Cc1ccc(cc1....
171 6S4H Ki = 68.6 uM KUQ C15 H18 N2 O5 c1ccc(cc1)....
172 1L5R ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
173 1EM6 ic50 = 6 nM CP4 C24 H24 Cl2 N4 O4 c1cc2c(cc1....
174 1L5Q ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
175 1EXV ic50 = 45 nM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
176 1L7X ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
177 3DDS ic50 = 506 nM 26B C29 H35 N3 O5 Cc1cc(c(c(....
178 1FC0 - NBG C8 H15 N O6 CC(=O)N[C@....
179 3CEM Kd = 24 nM AVD C23 H12 Cl2 F2 N2 O5 c1ccc(c(c1....
180 2ATI ic50 = 23 nM IHU C15 H12 Cl F N2 O4 COc1ccc(cc....
181 1L5S ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
182 1FA9 - GLC C6 H12 O6 C([C@@H]1[....
183 1XOI ic50 = 0.057 uM 288 C18 H24 Cl N3 O3 c1cc2c(cc1....
184 3DDW ic50 = 1067 nM 055 C27 H22 Cl N3 O4 Cc1cccc(c1....
185 2ZB2 ic50 = 0.9 uM A46 C17 H15 Cl N2 O3 c1cc(ccc1[....
50% Homology Family (192)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3MRT ic50 = 200 uM 12E C13 H18 N4 O5 S c1cnccc1/C....
2 1AXR Ki = 540 uM HTP C7 H12 N3 O4 c1c2[n+]([....
3 1FTY - GL7 C9 H14 N2 O7 CN1C(=O)[C....
4 3MQF ic50 = 5.7 uM 20X C14 H18 F N3 O5 S c1cc(ccc1/....
5 3MS7 ic50 = 370 uM 22S C14 H18 Cl N3 O5 S c1ccc(c(c1....
6 4EKY Ki = 303 uM D1J C15 H20 N2 O7 CCCC#CC1=C....
7 1C50 ic50 = 334 nM CHI C23 H23 Cl F N3 O3 c1cc(ccc1C....
8 6F3R Ki = 1.19 uM CKZ C21 H21 N3 O5 c1ccc-2c(c....
9 5MCB Ki = 2.5 mM CGG C16 H18 O9 c1cc(c(cc1....
10 3L7D Ki = 6.55 mM DK5 C17 H18 F N3 O5 c1ccc(cc1)....
11 1WUY ic50 = 1.6 uM BN3 C18 H15 Cl3 N2 O5 c1cc(c(cc1....
12 2PRI Ki = 1.23 mM D6G C6 H13 O8 P C1[C@H]([C....
13 6Y5O Ki = 3.89 uM O9Z C15 H9 F O4 c1cc(ccc1C....
14 1NOK Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
15 1WV0 ic50 = 2.9 uM BN4 C20 H20 Cl2 N2 O5 Cc1c(c(ccc....
16 5OWY - B0W C15 H17 N3 O7 c1cc(ccc1c....
17 1E1Y ic50 = 2.5 uM CPB C21 H20 Cl N O5 C[N@]1CC[C....
18 1B4D Ki = 15.6 uM CRA C9 H16 N2 O8 COC(=O)N[C....
19 6R0I Ki = 9.7 uM JNB C19 H21 N O6 c1ccc(cc1)....
20 4MI6 Ki = 48.68 uM 26V C20 H29 N O6 c1cc2c(cc1....
21 2QRM Ki = 92.5 uM M09 C14 H18 N2 O8 c1cc(ccc1C....
22 3G2I Ki = 13.7 uM RUG C9 H15 N3 O6 c1c(nnn1[C....
23 1XL0 Ki = 145.2 uM OX2 C9 H14 N2 O6 Cc1nnc(o1)....
24 5LRE - KS3 C18 H19 N3 O5 c1ccc2cc(c....
25 1GPY Kd ~ 25 uM G6P C6 H13 O9 P C([C@@H]1[....
26 2GJ4 ic50 = 319 nM 2TH C16 H13 Cl N2 O2 S c1ccc2c(c1....
27 2GPA - GLC C6 H12 O6 C([C@@H]1[....
28 1P4G Ki = 1.8 mM CGF C7 H14 N4 O6 C([C@@H]1[....
29 1Z6Q ic50 = 74 nM 195 C28 H18 N4 O11 c1cc(cc(c1....
30 3NC4 ic50 = 26.6 uM 26O C14 H19 N3 O6 S c1ccc(c(c1....
31 2AMV Ki = 1.6 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
32 3MS4 ic50 = 524.3 uM 21N C15 H18 F3 N3 O5 S c1cc(ccc1/....
33 3L79 Ki = 3.46 mM DKX C10 H13 F N2 O6 C1=CN(C(=O....
34 2QRH Ki = 19.6 uM M08 C14 H17 N O6 c1ccc(cc1)....
35 1WW3 Ki = 75 uM NTF C8 H12 F3 N O6 C([C@@H]1[....
36 3MTD ic50 = 340.5 uM 25E C14 H19 N3 O6 S c1cc(ccc1/....
37 1FU4 - GL9 C10 H15 N3 O8 CC(=O)NN1C....
38 1P2B - GLC GLC GLC GLC GLC n/a n/a
39 2FFR - DL6 C8 H14 N4 O6 C([C@@H]1[....
40 1WUT ic50 = 1.9 uM BN2 C21 H21 Cl3 N2 O5 c1ccc(c(c1....
41 2G9U ic50 = 0.84 uM G27 C15 H23 N O3 c1ccc(cc1)....
42 6F3U Ki = 11.5 uM CNK C18 H19 N3 O5 c1ccc2c(c1....
43 4CTN Ki = 10 uM M8P C19 H18 N2 O7 S c1ccc2cc(c....
44 2GM9 ic50 = 41 nM 3TH C16 H12 Cl N3 O2 S c1ccc2c(c1....
45 6S52 Ki = 162.3 uM KVN C13 H16 N4 O5 c1ccc(cc1)....
46 1NOI Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
47 4MHO Ki = 8.25 uM 26M C20 H23 N O7 c1ccc(cc1)....
48 3MT9 ic50 = 25.7 uM 18O C14 H18 N4 O7 S c1cc(ccc1/....
49 4CTM Ki = 24 uM MIF C8 H12 N2 O6 S C([C@@H]1[....
50 3SYR Ki = 7.9 uM GPK C10 H13 F N2 O7 C1=C(C(=O)....
51 6S4O Ki = 4.58 uM KV5 C19 H20 N2 O5 c1ccc2cc(c....
52 3G2N - OAK C13 H17 N O6 c1ccc(cc1)....
53 3NP7 ic50 = 95 uM Z15 C12 H15 Cl O7 c1c(c(cc(c....
54 2F3Q Ki = 0.22 mM 6GP C9 H15 N O8 COC(=O)C(=....
55 4YUA Ki = 13.4 uM REF C14 H6 O8 c1c2c-3c(c....
56 2IEI ic50 = 0.121 uM FRX C20 H19 Cl N4 O4 S c1ccc2c(c1....
57 4EL0 Ki = 32.4 uM D1K C15 H20 N2 O7 CCCC1=CC2=....
58 1WW2 Ki = 32 uM NBG C8 H15 N O6 CC(=O)N[C@....
59 4EL5 Ki = 4.7 uM D1M C12 H14 N2 O7 C#CC1=CN(C....
60 4MI3 Ki = 75.29 uM 26R C19 H29 N O6 C[C@H](Cc1....
61 3L7C Ki = 3.67 mM DK4 C10 H12 F2 N2 O6 C1=C(C(=O)....
62 6S4R Ki = 26.2 uM KVH C19 H19 N O5 S c1ccc2cc(c....
63 1FTQ - IMP C10 H13 N4 O8 P c1nc2c(n1[....
64 3T3E Ki = 1.02 uM GPQ C10 H13 Cl N2 O7 C1=C(C(=O)....
65 3GPB Kd = 9.5 mM G1P C6 H13 O9 P C([C@@H]1[....
66 2QRG Ki = 6.6 uM M07 C15 H19 N O7 COc1ccc(cc....
67 3L7B Ki = 4.01 mM DKZ C10 H14 F N3 O5 C1=CN(C(=O....
68 3AMV Ki = 10.8 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
69 5OX1 Ki = 1.95 uM B1K C15 H19 N3 O6 COc1ccc(cc....
70 2PRJ Ki = 32 uM NBG C8 H15 N O6 CC(=O)N[C@....
71 1C8L ic50 = 6.9 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
72 1XC7 Ki = 5.1 mM GL6 C8 H18 N O8 P COP(=O)(N[....
73 3MSC ic50 = 484.2 uM 24S C14 H18 N4 O7 S c1ccc(c(c1....
74 1FU7 - CR1 C8 H15 N O7 COC(=O)N[C....
75 4MRA ic50 = 33.5 uM QUE C15 H10 O7 c1cc(c(cc1....
76 5LRC Ki = 7 uM 73E C14 H17 N3 O5 c1ccc(cc1)....
77 2G9R ic50 = 0.84 uM G27 C15 H23 N O3 c1ccc(cc1)....
78 1FTW - GL5 C8 H12 N2 O8 C([C@@H]1[....
79 4MIC Ki = 4.98 uM 26Y C18 H25 N O6 CC(C)c1ccc....
80 1Z62 Ki = 16 uM IAA C18 H13 N3 O4 C1C=CC=C2C....
81 2SKD - IMP C10 H13 N4 O8 P c1nc2c(n1[....
82 5GPB - GPM C7 H15 O8 P C([C@@H]1[....
83 2G9V Ki = 5.2 uM IFM C6 H13 N O3 C1[C@@H]([....
84 3MT7 ic50 = 93.2 uM 16O C14 H18 Br N3 O5 S c1cc(ccc1/....
85 5OWZ Ki = 111 uM B0Z C15 H16 F3 N3 O5 c1cc(ccc1c....
86 2QRQ Ki = 7.9 uM S13 C15 H21 N O6 Cc1ccc(cc1....
87 5LRF Ki = 0.41 uM KS3 C18 H19 N3 O5 c1ccc2cc(c....
88 1A8I Ki = 3 uM GLS C8 H12 N2 O7 C([C@@H]1[....
89 8GPB Kd = 250 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
90 6F3J Ki = 4.42 uM CKQ C21 H21 N3 O7 c1cc(ccc1c....
91 3SYM Ki = 27.1 uM GP0 C11 H15 F N2 O8 C1=C(C(=O)....
92 1GG8 Ki = 1 mM GLG C7 H13 N O6 C([C@@H]1[....
93 3T3G Ki = 3.27 uM GPU C10 H13 Br N2 O7 C1=C(C(=O)....
94 5LRD Ki = 1.7 uM KS2 C15 H19 N3 O5 Cc1ccc(cc1....
95 3NP9 ic50 = 39.8 uM Z2T C13 H17 Cl O7 COc1cc(c(c....
96 1Z8D - AMP C10 H14 N5 O7 P c1nc(c2c(n....
97 6QA6 Ki = 2.11 uM HT8 C18 H18 N2 O6 c1ccc2cc(c....
98 3G2L Ki = 135.9 uM LEW C18 H19 N3 O5 c1ccc2c(c1....
99 4MI9 Ki = 376.87 uM 26W C18 H27 N O6 CCc1ccc(cc....
100 3G2J - 9GP C8 H15 N O7 C([C@@H]1[....
101 1P4J Ki = 0.88 mM CBF C7 H13 N O7 C([C@@H]1[....
102 1GGN Ki = 3.1 uM GLS C8 H12 N2 O7 C([C@@H]1[....
103 3L7A Ki = 46.42 uM DKY C17 H18 F N3 O6 c1ccc(cc1)....
104 1KTI Ki = 370 uM AZC C9 H16 N2 O7 CC(=O)NC(=....
105 2GPB Ki = 2 mM GLC C6 H12 O6 C([C@@H]1[....
106 6F3S Ki = 2.38 uM CKW C20 H21 N3 O5 c1ccc(cc1)....
107 2F3P Ki = 0.71 mM 4GP C8 H13 N O8 C([C@@H]1[....
108 5OX3 Ki = 2.9 uM B1N C14 H17 N3 O6 c1cc(ccc1c....
109 6S4P Ki = 158 uM KVE C19 H19 N O5 S c1ccc2cc(c....
110 1LWN - GLC C6 H12 O6 C([C@@H]1[....
111 1P29 - GLC GLC GLC GLC GLC n/a n/a
112 1XKX Ki = 8.6 uM IMK C14 H18 N2 O5 Cc1ccc2c(c....
113 2SKE - IMP C10 H13 N4 O8 P c1nc2c(n1[....
114 1FS4 - CRA C9 H16 N2 O8 COC(=O)N[C....
115 1GFZ Ki ~ 0.15 mM CFF C8 H10 N4 O2 Cn1cnc2c1C....
116 3S0J ic50 = 169.9 uM Z15 C12 H15 Cl O7 c1c(c(cc(c....
117 6S4K Ki = 310 uM KVW C15 H17 N O5 S c1ccc(cc1)....
118 1WV1 ic50 = 2.8 uM BN5 C20 H20 Cl2 N2 O5 Cc1c(cccc1....
119 6S51 Ki = 326 uM KVQ C15 H17 N O5 S c1ccc(cc1)....
120 6F3L Ki = 5.05 uM CJW C19 H19 N3 O7 c1cc(cc2c1....
121 6Y5C Ki = 21.36 uM O9T C16 H12 O4 Cc1ccc(cc1....
122 6R0H Ki = 56.1 uM JN2 C19 H20 F N O6 c1cc(cc(c1....
123 2F3S Ki = 0.92 mM 7GP C10 H17 N O8 CCOC(=O)C(....
124 6Y55 Ki = 2.23 uM O9Q C16 H12 O4 Cc1cccc(c1....
125 3T3D Ki = 12.39 uM CJB C10 H14 N2 O7 C1=CN(C(=O....
126 1K08 Ki = 4.6 uM BZD C14 H18 N2 O7 c1ccc(cc1)....
127 6QA8 Ki = 9 uM HTE C14 H16 N2 O6 c1ccc(cc1)....
128 5JTT Ki = 0.28 uM 6MY C15 H18 N2 O5 c1ccc(cc1)....
129 3G2H Ki = 151.3 uM KOT C14 H17 N3 O5 c1ccc(cc1)....
130 1C8K ic50 = 1 uM CPB C21 H20 Cl N O5 C[N@]1CC[C....
131 3MTA ic50 = 50.4 uM 22O C14 H18 Br N3 O5 S c1cc(cc(c1....
132 2QN1 - 0AS C30 H48 O5 C[C@@H]1CC....
133 5OX0 Ki = 33.5 uM B1H C14 H17 N4 O7 c1cc(ccc1c....
134 3MRV ic50 = 180 uM 16F C14 H19 N3 O6 S c1cc(cc(c1....
135 2PYD Ki = 1.7 mM GLC C6 H12 O6 C([C@@H]1[....
136 1P4H Ki = 0.31 mM CR6 C9 H16 N2 O7 CC(=O)N[C@....
137 4GPB - GFP C6 H12 F O8 P C([C@@H]1[....
138 1FU8 - CR6 C9 H16 N2 O7 CC(=O)N[C@....
139 5MEM Ki = 71 nM 7LS C23 H22 N4 O7 c1ccc2c(c1....
140 2SKC - GLC C6 H12 O6 C([C@@H]1[....
141 3MT8 ic50 = 28.3 uM 17T C14 H18 Cl N3 O5 S c1cc(ccc1/....
142 1LWO - GLC C6 H12 O6 C([C@@H]1[....
143 1K06 Ki = 4.6 uM BZD C14 H18 N2 O7 c1ccc(cc1)....
144 4YI3 Ki = 4.95 uM 4D0 C22 H26 N2 O7 c1ccc(cc1)....
145 5JTU Ki = 0.031 uM 6NE C19 H20 N2 O5 c1ccc2cc(c....
146 4MHS Ki = 5.14 uM 26Q C21 H23 N O6 c1ccc(cc1)....
147 5OX4 Ki = 0.67 uM B1W C14 H18 N4 O5 c1cc(ccc1c....
148 1XL1 Ki = 76 uM TH1 C14 H17 N O5 S Cc1ccc2c(c....
149 1H5U ic50 = 178 nM CHI C23 H23 Cl F N3 O3 c1cc(ccc1C....
150 2QRP Ki = 0.63 uM S06 C18 H21 N O6 c1ccc2cc(c....
151 3NPA ic50 = 136.4 uM Z57 C12 H15 Br O7 c1c(c(cc(c....
152 1P2G Ki = 7.4 mM GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
153 4Z5X Ki = 1730 uM GDE C7 H6 O5 c1c(cc(c(c....
154 4YI5 Ki = 2.53 uM 4D1 C19 H26 N2 O7 CC(C)c1ccc....
155 1NOJ Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
156 2F3U Ki = 1.41 mM 8GP C11 H18 N2 O7 C1CC1NC(=O....
157 1UZU Ki = 13.8 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
158 4CTO Ki = 9 uM M7C C15 H16 N2 O7 S c1ccc(cc1)....
159 3G2K Ki = 16.1 uM SKY C18 H19 N3 O5 c1ccc2cc(c....
160 6QA7 Ki = 13 uM HTW C18 H18 N2 O6 c1ccc2c(c1....
161 1Z6P ic50 = 0.9 uM 194 C21 H14 N2 O8 c1ccc(c(c1....
162 2PYI Ki = 179 uM DL8 C16 H20 N4 O6 c1ccc(cc1)....
163 3MRX ic50 = 406.5 uM 17S C15 H21 N3 O6 S COc1ccc(cc....
164 2IEG ic50 = 0.135 uM FRY C18 H15 Cl N4 O3 S c1ccc2c(c1....
165 2G9Q ic50 = 0.84 uM 1AB C5 H11 N O3 C1[C@H]([C....
166 3MTB ic50 = 23.2 uM 23V C14 H18 Cl N3 O5 S c1cc(cc(c1....
167 2OFF Ki = 0.46 uM OFF C23 H20 O10 c1cc(ccc1C....
168 1P2D - GLC GLC n/a n/a
169 1HLF Ki = 2.3 uM GL4 C8 H12 N2 O6 S C([C@@H]1[....
170 3MS2 ic50 = 192.4 uM 18S C15 H21 N3 O5 S Cc1ccc(cc1....
171 6S4H Ki = 68.6 uM KUQ C15 H18 N2 O5 c1ccc(cc1)....
172 2AV6 - BGC GLC GLC GLC GLC n/a n/a
173 1L6I - GLC GLC GLC GLC GLC n/a n/a
174 1L5W - GLC GLC GLC GLC n/a n/a
175 2AW3 - BGC GLC GLC GLC GLC n/a n/a
176 1QM5 Ki = 1.5 uM GLC GLC GLC SGC PO4 GLC n/a n/a
177 1L5V - G1P C6 H13 O9 P C([C@@H]1[....
178 2AZD - BGC GLC GLC GLC n/a n/a
179 1L5R ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
180 1EM6 ic50 = 6 nM CP4 C24 H24 Cl2 N4 O4 c1cc2c(cc1....
181 1L5Q ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
182 1EXV ic50 = 45 nM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
183 1L7X ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
184 3DDS ic50 = 506 nM 26B C29 H35 N3 O5 Cc1cc(c(c(....
185 1FC0 - NBG C8 H15 N O6 CC(=O)N[C@....
186 3CEM Kd = 24 nM AVD C23 H12 Cl2 F2 N2 O5 c1ccc(c(c1....
187 2ATI ic50 = 23 nM IHU C15 H12 Cl F N2 O4 COc1ccc(cc....
188 1L5S ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
189 1FA9 - GLC C6 H12 O6 C([C@@H]1[....
190 1XOI ic50 = 0.057 uM 288 C18 H24 Cl N3 O3 c1cc2c(cc1....
191 3DDW ic50 = 1067 nM 055 C27 H22 Cl N3 O4 Cc1cccc(c1....
192 2ZB2 ic50 = 0.9 uM A46 C17 H15 Cl N2 O3 c1cc(ccc1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OX2; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 OX2 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: OX2; Similar ligands found: 377
No: Ligand Similarity coefficient
1 RUG 0.9696
2 9GP 0.9591
3 CR1 0.9563
4 NBG 0.9521
5 4GP 0.9480
6 AZC 0.9470
7 NTF 0.9405
8 6GP 0.9375
9 DKZ 0.9322
10 MIL 0.9266
11 DBQ 0.9261
12 5V7 0.9245
13 TQU 0.9208
14 CJB 0.9196
15 DKX 0.9176
16 Z15 0.9174
17 HMD 0.9152
18 AMR 0.9151
19 FF2 0.9147
20 6HP 0.9145
21 7GP 0.9143
22 G1P 0.9143
23 Z57 0.9134
24 JR2 0.9133
25 DXK 0.9132
26 774 0.9119
27 B4O 0.9113
28 BZE 0.9111
29 MFR 0.9110
30 LP8 0.9105
31 LL1 0.9101
32 GPQ 0.9097
33 MXD 0.9096
34 VXX 0.9095
35 QZ8 0.9095
36 96R 0.9094
37 977 0.9091
38 KMP 0.9088
39 3AK 0.9087
40 RGG 0.9086
41 AVA 0.9077
42 S0G 0.9074
43 7L4 0.9072
44 GPK 0.9071
45 CUT 0.9071
46 2LT 0.9070
47 5OF 0.9064
48 5NN 0.9056
49 XFE 0.9052
50 P4L 0.9052
51 CPW 0.9048
52 CMU 0.9046
53 YE7 0.9046
54 AC2 0.9044
55 DK4 0.9044
56 ZYW 0.9042
57 2GQ 0.9042
58 25O 0.9042
59 IWD 0.9039
60 F40 0.9038
61 B23 0.9034
62 X0T 0.9034
63 DL6 0.9032
64 Z16 0.9029
65 M4B 0.9029
66 GPU 0.9028
67 BWD 0.9024
68 EV2 0.9024
69 6NZ 0.9014
70 B21 0.9013
71 KWB 0.9011
72 7MX 0.9005
73 0FK 0.9003
74 SYR 0.9001
75 HA6 0.9000
76 V2Z 0.8999
77 3WJ 0.8998
78 9UL 0.8995
79 5E4 0.8994
80 THM 0.8992
81 IMK 0.8989
82 CWD 0.8989
83 ABJ 0.8988
84 6J9 0.8986
85 FER 0.8981
86 F5C 0.8980
87 FWD 0.8977
88 ONR 0.8974
89 VM1 0.8969
90 6PB 0.8969
91 7ZL 0.8969
92 ELH 0.8969
93 BPY 0.8968
94 CDY 0.8966
95 I4D 0.8965
96 GLS 0.8965
97 GRX 0.8964
98 AED 0.8963
99 89J 0.8963
100 QMS 0.8958
101 CG8 0.8958
102 3Y7 0.8957
103 3RP 0.8956
104 M78 0.8956
105 TRP 0.8956
106 5E5 0.8953
107 BBY 0.8950
108 NWD 0.8944
109 AY4 0.8942
110 6ZW 0.8942
111 22L 0.8941
112 FNA 0.8940
113 4GU 0.8938
114 2LX 0.8933
115 EVO 0.8929
116 42R 0.8928
117 K80 0.8927
118 0F9 0.8927
119 BIE 0.8927
120 39Z 0.8926
121 3D8 0.8923
122 MIF 0.8920
123 C9M 0.8918
124 CTN 0.8917
125 GI1 0.8917
126 GL2 0.8917
127 PW1 0.8916
128 EYM 0.8915
129 8WZ 0.8914
130 GL7 0.8912
131 ZYV 0.8908
132 3GX 0.8907
133 6J3 0.8905
134 GJK 0.8905
135 G6P 0.8903
136 S3P 0.8901
137 GI4 0.8901
138 SLY 0.8900
139 YO5 0.8897
140 GL6 0.8894
141 BY5 0.8894
142 96Z 0.8893
143 CC5 0.8891
144 X48 0.8891
145 MOK 0.8890
146 N7I 0.8889
147 AJD 0.8889
148 YTX 0.8889
149 H70 0.8888
150 M6P 0.8887
151 H4B 0.8887
152 KF5 0.8886
153 P9I 0.8885
154 2GD 0.8881
155 EGR 0.8880
156 M3E 0.8879
157 8HH 0.8878
158 4FF 0.8875
159 GL4 0.8874
160 N1E 0.8872
161 5AD 0.8869
162 A1Y 0.8868
163 CUH 0.8868
164 L3L 0.8867
165 L5D 0.8867
166 B2T 0.8866
167 NBV 0.8865
168 GZV 0.8863
169 GL5 0.8863
170 BB4 0.8861
171 AB3 0.8858
172 Z2T 0.8858
173 CLU 0.8857
174 A4G 0.8856
175 AVX 0.8855
176 PVQ 0.8850
177 SQP 0.8850
178 DTR 0.8848
179 CGW 0.8848
180 UQ1 0.8848
181 1U7 0.8845
182 PVK 0.8845
183 54X 0.8845
184 4WF 0.8843
185 NIY 0.8841
186 S3C 0.8841
187 URI 0.8840
188 C9E 0.8839
189 EYA 0.8837
190 SBK 0.8835
191 LWS 0.8835
192 NLA 0.8834
193 BIO 0.8832
194 LIP 0.8832
195 PLP 0.8828
196 3B4 0.8827
197 YE6 0.8826
198 BC3 0.8824
199 ID8 0.8819
200 H4E 0.8817
201 78P 0.8815
202 OUB 0.8815
203 6HX 0.8814
204 H2B 0.8814
205 D1M 0.8813
206 SG2 0.8813
207 KFN 0.8808
208 NE1 0.8807
209 CHQ 0.8807
210 IA2 0.8804
211 ONZ 0.8804
212 BGP 0.8803
213 NYJ 0.8800
214 363 0.8796
215 M5H 0.8794
216 TH1 0.8794
217 PBQ 0.8793
218 0OK 0.8793
219 SXX 0.8792
220 NPL 0.8791
221 5JT 0.8790
222 AKD 0.8790
223 1QP 0.8787
224 5I5 0.8786
225 HO4 0.8786
226 FC2 0.8783
227 A7K 0.8783
228 L21 0.8782
229 55D 0.8780
230 IL5 0.8779
231 9F8 0.8779
232 HBI 0.8777
233 W8G 0.8777
234 ITW 0.8776
235 NCV 0.8776
236 AYS 0.8774
237 1CY 0.8773
238 OSB 0.8771
239 XQK 0.8768
240 2QU 0.8767
241 WL3 0.8763
242 2P3 0.8763
243 8GK 0.8763
244 U7E 0.8762
245 PMP 0.8761
246 IOP 0.8761
247 HA5 0.8758
248 2TU 0.8758
249 1FF 0.8757
250 8W9 0.8754
251 8MP 0.8753
252 4R1 0.8753
253 4AB 0.8753
254 TH4 0.8752
255 0FR 0.8751
256 GLP 0.8751
257 GA2 0.8750
258 1X8 0.8749
259 5AE 0.8749
260 MN QAY 0.8748
261 TLF 0.8746
262 NQH 0.8743
263 LJ4 0.8741
264 M3Q 0.8740
265 1AJ 0.8740
266 AOJ 0.8739
267 AUV 0.8738
268 A3K 0.8738
269 H35 0.8737
270 67Y 0.8733
271 PP1 0.8730
272 C0H 0.8729
273 BP3 0.8728
274 X04 0.8727
275 TIZ 0.8726
276 GXG 0.8725
277 BG6 0.8724
278 KP2 0.8724
279 JAA 0.8721
280 3IL 0.8721
281 PP2 0.8720
282 LI7 0.8717
283 2CZ 0.8717
284 SNY 0.8716
285 IPD 0.8716
286 L13 0.8715
287 IM4 0.8714
288 0H5 0.8713
289 EXD 0.8712
290 9H2 0.8711
291 ET0 0.8708
292 RVE 0.8707
293 A4V 0.8704
294 4MX 0.8703
295 6TJ 0.8701
296 JAK 0.8701
297 RBV 0.8701
298 GZ2 0.8698
299 GDL 0.8696
300 AM1 0.8694
301 MUR 0.8694
302 ZYC 0.8692
303 CE2 0.8692
304 49P 0.8690
305 U1K 0.8688
306 CKU 0.8687
307 DBS 0.8685
308 2KU 0.8684
309 833 0.8684
310 JF1 0.8683
311 A3Q 0.8680
312 5BT 0.8676
313 K48 0.8674
314 D6G 0.8673
315 IOS 0.8672
316 ADN 0.8669
317 GXD 0.8668
318 XIF XYP 0.8668
319 N88 0.8667
320 KDN 0.8667
321 DAH 0.8666
322 92O 0.8662
323 M02 0.8660
324 1Q4 0.8659
325 O2Y 0.8659
326 LTN 0.8659
327 2JX 0.8658
328 MIG 0.8656
329 ZSP 0.8654
330 4ZF 0.8653
331 FUZ 0.8652
332 3WK 0.8650
333 XZ8 0.8650
334 STZ 0.8637
335 MBP 0.8635
336 CP7 0.8634
337 XQI 0.8631
338 3CA 0.8630
339 CH9 0.8629
340 BDI 0.8627
341 CRA 0.8620
342 HKK 0.8619
343 NEO 0.8613
344 NAL 0.8612
345 JO8 0.8611
346 9BF 0.8610
347 4XY 0.8610
348 22T 0.8602
349 NWL 0.8598
350 C53 0.8598
351 EZN 0.8594
352 TR4 0.8592
353 ARJ 0.8591
354 1XS 0.8587
355 Q5M 0.8586
356 IBC 0.8584
357 F6P 0.8584
358 GI2 0.8579
359 CCV 0.8576
360 CBF 0.8576
361 PXP 0.8575
362 8GP 0.8574
363 K3Y 0.8567
364 7VF 0.8566
365 61O 0.8565
366 S0I 0.8563
367 M01 0.8562
368 TGW 0.8560
369 0J4 0.8560
370 RPP 0.8552
371 XYP XIF 0.8545
372 3WN 0.8536
373 3WO 0.8536
374 28S 0.8536
375 1KN 0.8534
376 TB8 0.8530
377 B2E 0.8525
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2AMV; Ligand: BIN; 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: 2amv.bio1) has 74 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2AMV; Ligand: BIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2amv.bio1) has 74 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2AMV; Ligand: BIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2amv.bio3) has 74 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2AMV; Ligand: BIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2amv.bio3) has 74 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2AMV; Ligand: BIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2amv.bio2) has 74 residues
No: Leader PDB Ligand Sequence Similarity
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