Receptor
PDB id Resolution Class Description Source Keywords
2F3P 1.94 Å EC: 2.4.1.1 CRYSTAL STRUCTURE OF THE GLYCOGEN PHOSPHORYLASE B / N-(BETA- GLUCOPYRANOSYL)OXAMIC ACID COMPLEX ORYCTOLAGUS CUNICULUS GLYCOGENOLYSIS TYPE 2 DIABETES TRANSFERASE
Ref.: BINDING OF OXALYL DERIVATIVES OF BETA-D-GLUCOPYRANO TO MUSCLE GLYCOGEN PHOSPHORYLASE B. BIOORG.MED.CHEM. V. 14 3872 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4GP A:998;
Valid;
none;
Ki = 0.71 mM
251.191 C8 H13 N O8 C([C@...
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: 4GP; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 4GP 1 1
2 6GP 0.688889 0.933333
3 NBG 0.651163 0.906977
4 7GP 0.632653 0.933333
5 8GP 0.632653 0.854167
6 9GP 0.622222 0.886364
7 CR1 0.608696 0.833333
8 NTF 0.583333 0.851064
9 AZC 0.571429 0.836735
10 DL6 0.509091 0.696429
11 OAK 0.5 0.909091
12 26R 0.453125 0.833333
13 BZD 0.451613 0.82
14 26Y 0.446154 0.833333
15 JNB 0.444444 0.869565
16 233 0.4375 0.732143
17 26W 0.424242 0.8
18 GL6 0.415094 0.696429
19 4D1 0.414286 0.759259
20 26Q 0.405797 0.851064
21 26M 0.405797 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: 4GP; Similar ligands found: 310
No: Ligand Similarity coefficient
1 OX2 0.9480
2 DKX 0.9348
3 DKZ 0.9343
4 CJB 0.9340
5 7L4 0.9308
6 GPU 0.9283
7 CP6 0.9271
8 KMP 0.9255
9 MIL 0.9254
10 RUG 0.9230
11 AZY 0.9229
12 56N 0.9228
13 2LT 0.9214
14 LP8 0.9211
15 GPK 0.9204
16 96Z 0.9198
17 GPQ 0.9191
18 CIY 0.9190
19 5P3 0.9178
20 7NU 0.9176
21 RVE 0.9144
22 CPW 0.9139
23 DK4 0.9138
24 Z57 0.9120
25 YO5 0.9119
26 B4O 0.9117
27 1Q4 0.9112
28 FER 0.9105
29 6DQ 0.9105
30 TRP 0.9087
31 6HP 0.9080
32 CGW 0.9073
33 NAL 0.9069
34 Z15 0.9066
35 EV2 0.9065
36 MMS 0.9063
37 0OK 0.9053
38 96R 0.9047
39 G6P 0.9038
40 CWD 0.9038
41 BWD 0.9033
42 4Z9 0.9030
43 OUB 0.9023
44 FWD 0.9022
45 9BF 0.9022
46 AKD 0.9021
47 TQU 0.9021
48 CUT 0.9020
49 3RP 0.9015
50 2LX 0.9010
51 NBV 0.9009
52 1QV 0.9009
53 B23 0.9003
54 25O 0.9002
55 977 0.9001
56 IWD 0.9000
57 FHI 0.8998
58 X0T 0.8998
59 DAH 0.8992
60 F5C 0.8987
61 GJK 0.8978
62 DXK 0.8976
63 STZ 0.8973
64 IOP 0.8973
65 NIY 0.8972
66 7M5 0.8970
67 GRX 0.8969
68 S0G 0.8966
69 RGG 0.8957
70 NWD 0.8956
71 3WJ 0.8956
72 GI1 0.8954
73 NYJ 0.8954
74 IPT 0.8954
75 PLP 0.8951
76 L3L 0.8949
77 AMR 0.8948
78 BIE 0.8948
79 AVX 0.8944
80 QZ8 0.8943
81 5WT 0.8940
82 FF2 0.8933
83 KWB 0.8931
84 2GQ 0.8926
85 BG6 0.8926
86 B2T 0.8925
87 KFN 0.8925
88 ABJ 0.8925
89 42R 0.8924
90 Q5M 0.8923
91 7ZL 0.8921
92 89J 0.8920
93 TI7 0.8917
94 6NZ 0.8915
95 IMK 0.8912
96 M4B 0.8912
97 KLV 0.8910
98 BPY 0.8904
99 YX1 0.8902
100 BY5 0.8901
101 A1Y 0.8899
102 S3C 0.8899
103 LTN 0.8899
104 BGP 0.8896
105 HA6 0.8894
106 N7I 0.8890
107 PP2 0.8890
108 3IL 0.8890
109 MUR 0.8888
110 IBC 0.8888
111 FNA 0.8888
112 SLY 0.8886
113 S1D 0.8886
114 MIF 0.8885
115 CUH 0.8885
116 2GD 0.8884
117 M6D 0.8884
118 4R1 0.8882
119 PMP 0.8880
120 TU0 0.8876
121 D1M 0.8875
122 6J9 0.8869
123 WVV 0.8868
124 DHC 0.8864
125 JSX 0.8863
126 2UD 0.8860
127 3D8 0.8860
128 NPL 0.8854
129 IYR 0.8853
130 CTE 0.8852
131 3Y7 0.8851
132 MXD 0.8851
133 M6P 0.8851
134 PP1 0.8847
135 5I5 0.8846
136 9F8 0.8846
137 PVQ 0.8844
138 F40 0.8844
139 SG2 0.8843
140 B4L 0.8842
141 Z16 0.8842
142 CC6 0.8838
143 PVK 0.8837
144 AJD 0.8836
145 GI4 0.8835
146 4F8 0.8834
147 L21 0.8831
148 DBS 0.8831
149 SNY 0.8830
150 3CA 0.8829
151 GT1 0.8827
152 AB3 0.8827
153 7VF 0.8826
154 SXX 0.8821
155 XFE 0.8821
156 NFK 0.8820
157 VBC 0.8819
158 DFL 0.8818
159 H7S 0.8818
160 22L 0.8816
161 5WN 0.8816
162 4GU 0.8810
163 CMU 0.8809
164 0SY 0.8808
165 UQ1 0.8807
166 P9I 0.8806
167 LWS 0.8801
168 C0W 0.8801
169 LIP 0.8801
170 GLS 0.8797
171 3WO 0.8797
172 3WN 0.8797
173 IPD 0.8796
174 GL5 0.8793
175 HO4 0.8793
176 AC2 0.8789
177 5E4 0.8786
178 78U 0.8783
179 DTR 0.8780
180 5V7 0.8779
181 HWH 0.8779
182 3B4 0.8778
183 K48 0.8778
184 PW1 0.8777
185 GL4 0.8771
186 P4L 0.8770
187 GL7 0.8769
188 2JX 0.8767
189 8HH 0.8762
190 PXP 0.8759
191 MEX 0.8758
192 GL2 0.8757
193 GP0 0.8757
194 ZRL 0.8755
195 TH1 0.8748
196 I4D 0.8744
197 KDM 0.8743
198 A73 0.8743
199 5NN 0.8742
200 6Q3 0.8738
201 5OF 0.8738
202 X04 0.8736
203 YE6 0.8736
204 5E5 0.8736
205 A7K 0.8734
206 1V1 0.8734
207 3GX 0.8733
208 20D 0.8730
209 NQH 0.8729
210 78P 0.8729
211 GAT 0.8728
212 4K2 0.8725
213 HPT 0.8720
214 C9M 0.8717
215 6HX 0.8716
216 M78 0.8713
217 KDN 0.8713
218 TH4 0.8712
219 6TJ 0.8709
220 YE7 0.8709
221 TLF 0.8707
222 ID8 0.8706
223 ASE 0.8705
224 B21 0.8705
225 SQP 0.8702
226 5WM 0.8700
227 ELH 0.8700
228 25F 0.8697
229 XZ8 0.8693
230 CDY 0.8692
231 JAK 0.8691
232 BBY 0.8690
233 QIF 0.8690
234 KYN 0.8689
235 6J5 0.8689
236 ZIP 0.8687
237 CC5 0.8687
238 RKV 0.8686
239 TR4 0.8683
240 H35 0.8680
241 2VQ 0.8679
242 VM1 0.8679
243 HKK 0.8678
244 LL1 0.8678
245 XIF XYP 0.8677
246 NU3 0.8675
247 6J3 0.8673
248 CKU 0.8671
249 MBP 0.8671
250 363 0.8667
251 ZRK 0.8663
252 X48 0.8663
253 A3K 0.8658
254 YTX 0.8657
255 F52 0.8657
256 88R 0.8653
257 OSB 0.8653
258 9H2 0.8646
259 LLG 0.8645
260 B5A 0.8643
261 IL5 0.8643
262 SZ5 0.8640
263 3F4 0.8639
264 TGW 0.8639
265 Q9T 0.8639
266 4EU 0.8638
267 C4E 0.8637
268 A4V 0.8635
269 DIF 0.8635
270 NAG 0.8634
271 VT3 0.8633
272 OA1 0.8631
273 Y70 0.8629
274 BP3 0.8620
275 KOM 0.8620
276 9CE 0.8618
277 3LJ 0.8617
278 RGK 0.8617
279 X6P 0.8611
280 VXX 0.8611
281 SYR 0.8607
282 M3W 0.8605
283 XYP XIF 0.8604
284 LVY 0.8603
285 BDI 0.8602
286 1SF 0.8600
287 F1X 0.8595
288 28S 0.8594
289 57O 0.8594
290 JR2 0.8588
291 JO5 0.8588
292 92O 0.8585
293 1CY 0.8584
294 GLP 0.8582
295 C93 0.8580
296 NE1 0.8580
297 H70 0.8578
298 4FF 0.8576
299 54X 0.8573
300 F6P 0.8568
301 BIO 0.8565
302 J47 0.8562
303 MUX 0.8557
304 2P3 0.8552
305 GDL 0.8548
306 C0H 0.8548
307 K3Q 0.8548
308 6PB 0.8539
309 ZME 0.8533
310 PBQ 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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