Receptor
PDB id Resolution Class Description Source Keywords
1FU7 2.36 Å EC: 2.4.1.1 STRUCTURES OF GLYCOGEN PHOSPHORYLASE-INHIBITOR COMPLEXES AND IMPLICATIONS FOR STRUCTURE-BASED DRUG DESIGN ORYCTOLAGUS CUNICULUS TRANSFERASE GLYCOGEN PHOSPHORYLASE INHIBITOR COMPLEX CATASITE DESIGN
Ref.: KINETIC AND CRYSTALLOGRAPHIC STUDIES OF GLUCOPYRANO SPIROHYDANTOIN AND GLUCOPYRANOSYLAMINE ANALOGS INHI GLYCOGEN PHOSPHORYLASE. PROTEINS V. 61 966 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CR1 A:998;
Valid;
none;
submit data
237.207 C8 H15 N O7 COC(=...
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: CR1; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 CR1 1 1
2 6GP 0.652174 0.895833
3 NBG 0.651163 0.869565
4 9GP 0.622222 0.8125
5 4GP 0.608696 0.833333
6 NTF 0.583333 0.784314
7 AZC 0.571429 0.807692
8 7GP 0.568627 0.857143
9 8GP 0.538462 0.722222
10 233 0.533333 0.803571
11 DL6 0.509091 0.677966
12 OAK 0.5 0.795918
13 GL6 0.470588 0.767857
14 JNB 0.467742 0.764706
15 BZD 0.451613 0.759259
16 26R 0.430769 0.769231
17 26Q 0.426471 0.75
18 26M 0.426471 0.740741
19 MAG 0.425926 0.914894
20 2F8 0.425926 0.914894
21 26Y 0.424242 0.769231
22 26W 0.424242 0.740741
23 CYN 233 0.416667 0.728814
24 17S 0.405797 0.671875
25 4D0 0.402778 0.694915
Similar Ligands (3D)
Ligand no: 1; Ligand: CR1; Similar ligands found: 424
No: Ligand Similarity coefficient
1 OX2 0.9563
2 G1P 0.9511
3 RUG 0.9471
4 YO5 0.9463
5 TQU 0.9462
6 CIY 0.9433
7 IPT 0.9366
8 GRX 0.9280
9 LP8 0.9245
10 NBV 0.9235
11 V1T 0.9200
12 TXW 0.9187
13 15A 0.9174
14 96R 0.9169
15 DKZ 0.9166
16 6HP 0.9163
17 N7I 0.9154
18 GI1 0.9153
19 GI3 0.9153
20 IBM 0.9144
21 IPD 0.9144
22 CP6 0.9132
23 2LT 0.9131
24 KG1 0.9128
25 EV2 0.9116
26 25O 0.9112
27 B4O 0.9106
28 ONR 0.9105
29 MIL 0.9104
30 57O 0.9101
31 DKX 0.9100
32 MIG 0.9100
33 SNY 0.9097
34 CJB 0.9096
35 JR2 0.9094
36 5V7 0.9093
37 2JK 0.9093
38 AC2 0.9092
39 KFN 0.9091
40 RGG 0.9087
41 FER 0.9082
42 XFE 0.9081
43 56N 0.9081
44 FF2 0.9078
45 NQH 0.9078
46 GJK 0.9077
47 BGP 0.9077
48 AMR 0.9074
49 RVE 0.9072
50 UQ1 0.9070
51 0FK 0.9063
52 7I2 0.9060
53 F5C 0.9058
54 AY4 0.9052
55 QZ8 0.9047
56 9FE 0.9047
57 8G6 0.9046
58 MIF 0.9043
59 CPW 0.9041
60 CKU 0.9034
61 G6P 0.9034
62 2GQ 0.9032
63 4XY 0.9030
64 GI4 0.9030
65 QMS 0.9027
66 7L4 0.9023
67 7MX 0.9018
68 M3Q 0.9012
69 7NU 0.9010
70 HBO 0.9006
71 CG8 0.9005
72 EGR 0.9002
73 977 0.8994
74 HPT 0.8994
75 KTW 0.8992
76 C9M 0.8992
77 F52 0.8988
78 A1Y 0.8985
79 54X 0.8985
80 IOS 0.8983
81 3S6 0.8982
82 ONZ 0.8981
83 I4D 0.8980
84 VYM 0.8977
85 SG2 0.8977
86 2KU 0.8977
87 M6P 0.8976
88 2CZ 0.8974
89 JTH 0.8973
90 SBK 0.8972
91 VXX 0.8972
92 SYR 0.8971
93 SRO 0.8971
94 3RI 0.8971
95 8GK 0.8970
96 96U 0.8970
97 GLS 0.8967
98 ZME 0.8963
99 CUT 0.8954
100 6PB 0.8954
101 CWD 0.8953
102 AZY 0.8952
103 BK9 0.8952
104 0F9 0.8950
105 LIP 0.8947
106 67Y 0.8941
107 55D 0.8938
108 K3Q 0.8937
109 PLP 0.8935
110 KDN 0.8933
111 IOP 0.8930
112 M78 0.8929
113 28S 0.8926
114 5P3 0.8925
115 S0G 0.8923
116 SXX 0.8922
117 5OF 0.8919
118 FWD 0.8918
119 BWD 0.8918
120 BY5 0.8915
121 M6Z 0.8913
122 78P 0.8911
123 MXD 0.8911
124 B23 0.8911
125 NPL 0.8909
126 S3P 0.8909
127 774 0.8908
128 BQ5 0.8906
129 89J 0.8906
130 LJ3 0.8905
131 M4B 0.8904
132 1QV 0.8903
133 AVA 0.8903
134 4Z9 0.8902
135 96Z 0.8899
136 H7Y 0.8898
137 NAG 0.8897
138 IWD 0.8895
139 KDM 0.8893
140 MMS 0.8893
141 BZE 0.8892
142 8NX 0.8892
143 8MP 0.8891
144 9F8 0.8889
145 KMY 0.8888
146 EMZ 0.8886
147 DHC 0.8886
148 OSB 0.8883
149 GT1 0.8883
150 GDL 0.8882
151 0SY 0.8882
152 GL4 0.8881
153 1X8 0.8880
154 2O6 0.8880
155 3WJ 0.8877
156 DXK 0.8876
157 BDI 0.8876
158 UFO 0.8873
159 8W9 0.8872
160 2D3 0.8871
161 5WT 0.8871
162 XQK 0.8871
163 KLK 0.8869
164 42R 0.8868
165 209 0.8867
166 TRP 0.8864
167 X0T 0.8862
168 512 0.8861
169 68A 0.8858
170 8WZ 0.8855
171 BPY 0.8855
172 AX3 0.8855
173 GL2 0.8854
174 ZYW 0.8854
175 92P 0.8853
176 3Y7 0.8850
177 OUB 0.8849
178 2LY 0.8849
179 PVK 0.8849
180 Z57 0.8849
181 6J9 0.8848
182 CUH 0.8847
183 BG6 0.8847
184 PMP 0.8847
185 E7R 0.8847
186 PVQ 0.8846
187 C2Y 0.8844
188 GL5 0.8844
189 AEH 0.8843
190 C9E 0.8843
191 H4B 0.8842
192 LTN 0.8841
193 JF2 0.8841
194 CGW 0.8841
195 61O 0.8840
196 M5H 0.8839
197 S3C 0.8839
198 EXD 0.8839
199 KYA 0.8838
200 6NZ 0.8838
201 Z15 0.8836
202 L21 0.8836
203 GI2 0.8834
204 3IL 0.8834
205 L46 0.8833
206 NWD 0.8830
207 DAH 0.8830
208 ELH 0.8829
209 X48 0.8826
210 3B4 0.8825
211 GPQ 0.8824
212 A9O 0.8824
213 4R1 0.8822
214 PW1 0.8820
215 AED 0.8820
216 CKX 0.8819
217 GPU 0.8818
218 IL5 0.8814
219 T6Z 0.8814
220 ASE 0.8811
221 W8G 0.8811
222 PXP 0.8810
223 OKM 0.8810
224 BGN 0.8809
225 22L 0.8807
226 3GX 0.8807
227 8HH 0.8807
228 1QP 0.8807
229 ZSP 0.8806
230 GPK 0.8805
231 6TJ 0.8805
232 LTM 0.8803
233 L3L 0.8802
234 FNA 0.8801
235 CE2 0.8800
236 7ZL 0.8799
237 5E5 0.8798
238 NLA 0.8798
239 9BF 0.8797
240 TU0 0.8796
241 GLP 0.8795
242 HA5 0.8794
243 EYM 0.8794
244 B2T 0.8794
245 TZM 0.8793
246 GL7 0.8793
247 DK4 0.8793
248 F6P 0.8790
249 LL1 0.8789
250 NDG 0.8786
251 VM1 0.8785
252 GCB 0.8785
253 U7E 0.8784
254 GO8 0.8784
255 ZYQ 0.8783
256 AKD 0.8777
257 YTX 0.8776
258 QUB 0.8775
259 IAC 0.8774
260 F1X 0.8771
261 1FF 0.8770
262 1U7 0.8769
263 R9Y 0.8765
264 O2Y 0.8764
265 PP2 0.8763
266 LWS 0.8763
267 CRA 0.8762
268 NIY 0.8761
269 MUR 0.8761
270 SQP 0.8761
271 5NN 0.8760
272 1Z8 0.8759
273 2V0 0.8758
274 CX4 0.8754
275 GL1 0.8754
276 IMK 0.8752
277 4MX 0.8749
278 3LJ 0.8747
279 JAK 0.8747
280 X04 0.8747
281 BIO 0.8745
282 AM1 0.8745
283 EYA 0.8744
284 KWB 0.8743
285 YE7 0.8739
286 2LX 0.8736
287 7AP 0.8735
288 DTR 0.8735
289 AVO 0.8735
290 HA6 0.8734
291 H35 0.8733
292 JY2 0.8733
293 JAA 0.8731
294 LLG 0.8731
295 CBF 0.8730
296 GHM 0.8730
297 ZRK 0.8730
298 MOK 0.8728
299 U1K 0.8728
300 JXK 0.8727
301 F40 0.8726
302 MPP 0.8725
303 JYK 0.8724
304 EOL 0.8724
305 4XV 0.8723
306 BB4 0.8721
307 H2B 0.8721
308 C0W 0.8720
309 M6D 0.8717
310 BDP 0.8716
311 TSS 0.8716
312 CTN 0.8715
313 ZIP 0.8715
314 14W 0.8714
315 HBI 0.8714
316 Q5M 0.8712
317 K3Y 0.8712
318 WL3 0.8711
319 61M 0.8709
320 GC2 0.8706
321 NYJ 0.8702
322 IYR 0.8701
323 NIP 0.8700
324 M4E 0.8699
325 ITW 0.8699
326 AVX 0.8698
327 YX1 0.8697
328 D6G 0.8697
329 STZ 0.8697
330 BBY 0.8693
331 AJD 0.8693
332 P4L 0.8693
333 4AB 0.8693
334 MEX 0.8692
335 LOG 0.8691
336 SYA 0.8691
337 S7B 0.8688
338 5WU 0.8688
339 X6P 0.8687
340 P9I 0.8687
341 ABJ 0.8687
342 N2M 0.8685
343 3D8 0.8683
344 9UL 0.8679
345 5WM 0.8679
346 TSR 0.8678
347 LNR 0.8677
348 6Q3 0.8675
349 ZYV 0.8673
350 CR6 0.8672
351 STT 0.8671
352 363 0.8668
353 K68 0.8668
354 BGC 0.8667
355 CMU 0.8662
356 GCU 0.8662
357 B0K 0.8654
358 8HC 0.8653
359 505 0.8653
360 1CY 0.8650
361 6ZW 0.8650
362 JF1 0.8649
363 Z16 0.8647
364 9H2 0.8646
365 ZRL 0.8644
366 F69 0.8641
367 A6P 0.8641
368 XQI 0.8640
369 E35 0.8639
370 MBG 0.8639
371 BNX 0.8638
372 4ME 0.8638
373 L07 0.8637
374 URI 0.8636
375 94E 0.8635
376 CXH 0.8635
377 CP7 0.8635
378 MBP 0.8631
379 TB8 0.8630
380 C4E 0.8629
381 MQG 0.8628
382 DBQ 0.8628
383 OA1 0.8628
384 BA5 0.8625
385 KY3 0.8625
386 N1E 0.8624
387 5WN 0.8624
388 ITE 0.8623
389 9PY 0.8620
390 2JX 0.8616
391 HJB 0.8604
392 H4E 0.8604
393 GOX 0.8602
394 GZ2 0.8601
395 KF5 0.8600
396 JND 0.8593
397 CFA 0.8590
398 5E4 0.8583
399 B61 0.8579
400 TOH 0.8578
401 PP1 0.8577
402 ET0 0.8577
403 M3E 0.8573
404 HKK 0.8573
405 MFZ 0.8571
406 4VS 0.8571
407 A7K 0.8570
408 A3K 0.8569
409 PTS 0.8567
410 CTE 0.8566
411 ETV 0.8557
412 6DP 0.8557
413 4B0 0.8556
414 P0P 0.8555
415 GT0 0.8554
416 MD6 0.8553
417 5WS 0.8551
418 463 0.8540
419 6J5 0.8539
420 SNG 0.8539
421 WLH 0.8536
422 15L 0.8531
423 IA2 0.8530
424 XYP XIF 0.8519
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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