Receptor
PDB id Resolution Class Description Source Keywords
3L7C 1.93 Å EC: 2.4.1.1 CRYSTAL STRUCTURE OF GLYCOGEN PHOSPHORYLASE DK4 COMPLEX ORYCTOLAGUS CUNICULUS GLYCOGENOLYSIS TYPE 2 DIABETES ALLOSTERIC ENZYME CARBOHYDMETABOLISM GLYCOGEN METABOLISM GLYCOSYLTRANSFERASE NUCLEBINDING PHOSPHORYLATION PYRIDOXAL PHOSPHATE TRANSFERASEPHOSPHOPROTEIN
Ref.: 1-(3-DEOXY-3-FLUORO-BETA-D-GLUCOPYRANOSYL) PYRIMIDI DERIVATIVES AS INHIBITORS OF GLYCOGEN PHOSPHORYLASE KINETIC, CRYSTALLOGRAPHIC AND MODELLING STUDIES. BIOORG.MED.CHEM. V. 18 3413 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DK4 A:843;
Valid;
none;
Ki = 3.67 mM
294.209 C10 H12 F2 N2 O6 C1=C(...
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: DK4; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 DK4 1 1
2 5UD 0.732143 0.921875
3 GPK 0.694915 0.967742
4 DKX 0.553846 0.983333
5 5FU 0.536232 0.791667
6 GP0 0.521739 0.909091
7 GPQ 0.455882 0.936508
8 DKZ 0.450704 0.90625
9 GPU 0.442857 0.936508
10 D1M 0.424658 0.875
11 UFP 0.402597 0.746667
Similar Ligands (3D)
Ligand no: 1; Ligand: DK4; Similar ligands found: 147
No: Ligand Similarity coefficient
1 Z57 0.9879
2 Z15 0.9874
3 CJB 0.9788
4 AZC 0.9542
5 Z16 0.9504
6 Z2T 0.9399
7 6GP 0.9317
8 64I 0.9263
9 ADN 0.9227
10 NOS 0.9202
11 CTN 0.9181
12 IMK 0.9173
13 4GP 0.9138
14 FHI 0.9129
15 NTF 0.9102
16 7GP 0.9098
17 5N5 0.9090
18 RUG 0.9086
19 5NB 0.9081
20 4K2 0.9050
21 URI 0.9045
22 OX2 0.9044
23 LVY 0.9026
24 7VF 0.9018
25 MZR 0.9013
26 3RP 0.9000
27 5FD 0.8986
28 1SF 0.8983
29 6MD 0.8960
30 X29 0.8955
31 5AD 0.8941
32 LM7 0.8932
33 ID8 0.8925
34 HO4 0.8925
35 TH1 0.8920
36 2FA 0.8919
37 ISX 0.8915
38 9GP 0.8898
39 BGC OXZ 0.8898
40 5I5 0.8894
41 MTA 0.8888
42 2GD 0.8887
43 6J3 0.8883
44 TI7 0.8881
45 3WJ 0.8881
46 6EL 0.8871
47 MIL 0.8866
48 CFE 0.8849
49 Y70 0.8848
50 WVV 0.8848
51 PBQ 0.8845
52 2TU 0.8843
53 EF2 0.8842
54 NE1 0.8833
55 AD3 0.8830
56 TGW 0.8824
57 BC3 0.8822
58 SNI 0.8815
59 IMH 0.8813
60 GMP 0.8810
61 ARJ 0.8809
62 MEX 0.8806
63 H70 0.8804
64 JMS 0.8799
65 AFX 0.8798
66 NOC 0.8797
67 CR1 0.8793
68 EZB 0.8787
69 XYP XDN 0.8781
70 1DA 0.8781
71 Y3J 0.8781
72 GFE 0.8781
73 RFZ 0.8780
74 XYP XYP 0.8774
75 XDN XYP 0.8772
76 MQS 0.8772
77 A 0.8770
78 C2M 0.8769
79 EAJ 0.8767
80 EZN 0.8765
81 B4O 0.8765
82 AUV 0.8763
83 PRH 0.8763
84 42R 0.8762
85 XDL XYP 0.8757
86 XIL 0.8756
87 CC5 0.8744
88 B2T 0.8741
89 683 0.8735
90 DL6 0.8727
91 PUR 0.8727
92 XYP XYS 0.8726
93 A4G 0.8725
94 D1K 0.8725
95 ACK 0.8725
96 HPR 0.8723
97 XIF XYP 0.8721
98 H7S 0.8719
99 J47 0.8718
100 7L4 0.8713
101 FMC 0.8712
102 3AD 0.8707
103 QQX 0.8700
104 RPP 0.8697
105 8P3 0.8696
106 WOE 0.8690
107 OAK 0.8686
108 XYP XIF 0.8685
109 DIF 0.8680
110 6HX 0.8675
111 XYS XYS 0.8674
112 B23 0.8670
113 1ER 0.8665
114 CJZ 0.8662
115 5E4 0.8659
116 3BH 0.8655
117 QQY 0.8654
118 FMB 0.8651
119 FC3 0.8650
120 3D1 0.8645
121 JNW 0.8645
122 977 0.8644
123 2LX 0.8644
124 AB3 0.8642
125 4E5 0.8642
126 XYS XYP 0.8639
127 Q2R 0.8639
128 J27 0.8634
129 38B 0.8632
130 8GP 0.8630
131 FNA 0.8625
132 Q2S 0.8613
133 M08 0.8609
134 3RQ 0.8603
135 145 0.8597
136 EAT 0.8592
137 JFS 0.8587
138 BP6 0.8587
139 0GA 0.8586
140 PP1 0.8581
141 TAL 0.8560
142 DE7 0.8548
143 GL2 0.8543
144 AKD 0.8538
145 89J 0.8538
146 8UY 0.8531
147 KFN 0.8528
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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