Receptor
PDB id Resolution Class Description Source Keywords
3DDW 1.9 Å EC: 2.4.1.1 CRYSTAL STRUCTURE OF GLYCOGEN PHOSPHORYLASE COMPLEXED WITH A ANTHRANILIMIDE BASED INHIBITOR GSK055 HOMO SAPIENS GLYCOGEN PHOSPHORYLASE GP DIABETES ALLOSTERIC ENZYME CARMETABOLISM DISEASE MUTATION GLYCOGEN METABOLISM GLYCOGENDISEASE GLYCOSYLTRANSFERASE NUCLEOTIDE-BINDING PHOSPHOPRPYRIDOXAL PHOSPHATE TRANSFERASE
Ref.: ANTHRANILIMIDE BASED GLYCOGEN PHOSPHORYLASE INHIBIT THE TREATMENT OF TYPE 2 DIABETES. PART 3: X-RAY CRYSTALLOGRAPHIC CHARACTERIZATION, CORE AND UREA OPTIMIZATION AND IN VIVO EFFICACY. BIOORG.MED.CHEM.LETT. V. 19 1177 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
055 A:905;
B:906;
Valid;
Valid;
none;
none;
ic50 = 1067 nM
487.934 C27 H22 Cl N3 O4 Cc1cc...
CFF A:903;
B:903;
Valid;
Valid;
none;
none;
submit data
194.191 C8 H10 N4 O2 Cn1cn...
MES B:904;
B:905;
Invalid;
Invalid;
none;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
MPD A:906;
B:907;
Invalid;
Invalid;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
NBG A:901;
B:901;
Valid;
Valid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
PLP A:902;
B:902;
Invalid;
Invalid;
none;
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
1EM6 2.2 Å EC: 2.4.1.1 HUMAN LIVER GLYCOGEN PHOSPHORYLASE A COMPLEXED WITH GLCNAC A 423 HOMO SAPIENS ALLOSTERIC SITE ALLOSTERIC BINDING TRANSFERASE
Ref.: HUMAN LIVER GLYCOGEN PHOSPHORYLASE INHIBITORS BIND ALLOSTERIC SITE. CHEM.BIOL. V. 7 677 2000
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1L5R ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
2 1EM6 ic50 = 6 nM CP4 C24 H24 Cl2 N4 O4 c1cc2c(cc1....
3 1L5Q ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
4 1EXV ic50 = 45 nM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
5 1L7X ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
6 3DDS ic50 = 506 nM 26B C29 H35 N3 O5 Cc1cc(c(c(....
7 1FC0 - NBG C8 H15 N O6 CC(=O)N[C@....
8 3CEM Kd = 24 nM AVD C23 H12 Cl2 F2 N2 O5 c1ccc(c(c1....
9 2ATI ic50 = 23 nM IHU C15 H12 Cl F N2 O4 COc1ccc(cc....
10 1L5S ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
11 1FA9 - GLC C6 H12 O6 C([C@@H]1[....
12 1XOI ic50 = 0.057 uM 288 C18 H24 Cl N3 O3 c1cc2c(cc1....
13 3DDW ic50 = 1067 nM 055 C27 H22 Cl N3 O4 Cc1cccc(c1....
14 2ZB2 ic50 = 0.9 uM A46 C17 H15 Cl N2 O3 c1cc(ccc1[....
70% Homology Family (175)
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 1NOK Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
14 1WV0 ic50 = 2.9 uM BN4 C20 H20 Cl2 N2 O5 Cc1c(c(ccc....
15 5OWY - B0W C15 H17 N3 O7 c1cc(ccc1c....
16 1E1Y ic50 = 2.5 uM CPB C21 H20 Cl N O5 C[N@]1CC[C....
17 1B4D Ki = 15.6 uM CRA C9 H16 N2 O8 COC(=O)N[C....
18 6R0I Ki = 9.7 uM JNB C19 H21 N O6 c1ccc(cc1)....
19 4MI6 Ki = 48.68 uM 26V C20 H29 N O6 c1cc2c(cc1....
20 2QRM Ki = 92.5 uM M09 C14 H18 N2 O8 c1cc(ccc1C....
21 3G2I Ki = 13.7 uM RUG C9 H15 N3 O6 c1c(nnn1[C....
22 1XL0 Ki = 145.2 uM OX2 C9 H14 N2 O6 Cc1nnc(o1)....
23 5LRE - KS3 C18 H19 N3 O5 c1ccc2cc(c....
24 1GPY Kd ~ 25 uM G6P C6 H13 O9 P C([C@@H]1[....
25 2GJ4 ic50 = 319 nM 2TH C16 H13 Cl N2 O2 S c1ccc2c(c1....
26 2GPA - GLC C6 H12 O6 C([C@@H]1[....
27 1P4G Ki = 1.8 mM CGF C7 H14 N4 O6 C([C@@H]1[....
28 1Z6Q ic50 = 74 nM 195 C28 H18 N4 O11 c1cc(cc(c1....
29 3NC4 ic50 = 26.6 uM 26O C14 H19 N3 O6 S c1ccc(c(c1....
30 2AMV Ki = 1.6 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
31 3MS4 ic50 = 524.3 uM 21N C15 H18 F3 N3 O5 S c1cc(ccc1/....
32 3L79 Ki = 3.46 mM DKX C10 H13 F N2 O6 C1=CN(C(=O....
33 2QRH Ki = 19.6 uM M08 C14 H17 N O6 c1ccc(cc1)....
34 1WW3 Ki = 75 uM NTF C8 H12 F3 N O6 C([C@@H]1[....
35 3MTD ic50 = 340.5 uM 25E C14 H19 N3 O6 S c1cc(ccc1/....
36 1FU4 - GL9 C10 H15 N3 O8 CC(=O)NN1C....
37 1P2B - GLC GLC GLC GLC GLC n/a n/a
38 2FFR - DL6 C8 H14 N4 O6 C([C@@H]1[....
39 1WUT ic50 = 1.9 uM BN2 C21 H21 Cl3 N2 O5 c1ccc(c(c1....
40 2G9U ic50 = 0.84 uM G27 C15 H23 N O3 c1ccc(cc1)....
41 6F3U Ki = 11.5 uM CNK C18 H19 N3 O5 c1ccc2c(c1....
42 4CTN Ki = 10 uM M8P C19 H18 N2 O7 S c1ccc2cc(c....
43 2GM9 ic50 = 41 nM 3TH C16 H12 Cl N3 O2 S c1ccc2c(c1....
44 1NOI Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
45 4MHO Ki = 8.25 uM 26M C20 H23 N O7 c1ccc(cc1)....
46 3MT9 ic50 = 25.7 uM 18O C14 H18 N4 O7 S c1cc(ccc1/....
47 4CTM Ki = 24 uM MIF C8 H12 N2 O6 S C([C@@H]1[....
48 3SYR Ki = 7.9 uM GPK C10 H13 F N2 O7 C1=C(C(=O)....
49 3G2N - OAK C13 H17 N O6 c1ccc(cc1)....
50 3NP7 ic50 = 95 uM Z15 C12 H15 Cl O7 c1c(c(cc(c....
51 2F3Q Ki = 0.22 mM 6GP C9 H15 N O8 COC(=O)C(=....
52 4YUA Ki = 13.4 uM REF C14 H6 O8 c1c2c-3c(c....
53 4EL0 Ki = 32.4 uM D1K C15 H20 N2 O7 CCCC1=CC2=....
54 2IEI ic50 = 0.121 uM FRX C20 H19 Cl N4 O4 S c1ccc2c(c1....
55 1WW2 Ki = 32 uM NBG C8 H15 N O6 CC(=O)N[C@....
56 4EL5 Ki = 4.7 uM D1M C12 H14 N2 O7 C#CC1=CN(C....
57 4MI3 Ki = 75.29 uM 26R C19 H29 N O6 C[C@H](Cc1....
58 3L7C Ki = 3.67 mM DK4 C10 H12 F2 N2 O6 C1=C(C(=O)....
59 1FTQ - IMP C10 H13 N4 O8 P c1nc2c(n1[....
60 3T3E Ki = 1.02 uM GPQ C10 H13 Cl N2 O7 C1=C(C(=O)....
61 3GPB Kd = 9.5 mM G1P C6 H13 O9 P C([C@@H]1[....
62 2QRG Ki = 6.6 uM M07 C15 H19 N O7 COc1ccc(cc....
63 3L7B Ki = 4.01 mM DKZ C10 H14 F N3 O5 C1=CN(C(=O....
64 3AMV Ki = 10.8 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
65 5OX1 Ki = 1.95 uM B1K C15 H19 N3 O6 COc1ccc(cc....
66 2PRJ Ki = 32 uM NBG C8 H15 N O6 CC(=O)N[C@....
67 1C8L ic50 = 6.9 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
68 1XC7 Ki = 5.1 mM GL6 C8 H18 N O8 P COP(=O)(N[....
69 3MSC ic50 = 484.2 uM 24S C14 H18 N4 O7 S c1ccc(c(c1....
70 1FU7 - CR1 C8 H15 N O7 COC(=O)N[C....
71 4MRA ic50 = 33.5 uM QUE C15 H10 O7 c1cc(c(cc1....
72 5LRC Ki = 7 uM 73E C14 H17 N3 O5 c1ccc(cc1)....
73 2G9R ic50 = 0.84 uM G27 C15 H23 N O3 c1ccc(cc1)....
74 1FTW - GL5 C8 H12 N2 O8 C([C@@H]1[....
75 4MIC Ki = 4.98 uM 26Y C18 H25 N O6 CC(C)c1ccc....
76 1Z62 Ki = 16 uM IAA C18 H13 N3 O4 C1C=CC=C2C....
77 2SKD - IMP C10 H13 N4 O8 P c1nc2c(n1[....
78 5GPB - GPM C7 H15 O8 P C([C@@H]1[....
79 2G9V Ki = 5.2 uM IFM C6 H13 N O3 C1[C@@H]([....
80 3MT7 ic50 = 93.2 uM 16O C14 H18 Br N3 O5 S c1cc(ccc1/....
81 5OWZ Ki = 111 uM B0Z C15 H16 F3 N3 O5 c1cc(ccc1c....
82 2QRQ Ki = 7.9 uM S13 C15 H21 N O6 Cc1ccc(cc1....
83 5LRF Ki = 0.41 uM KS3 C18 H19 N3 O5 c1ccc2cc(c....
84 1A8I Ki = 3 uM GLS C8 H12 N2 O7 C([C@@H]1[....
85 8GPB Kd = 250 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
86 6F3J Ki = 4.42 uM CKQ C21 H21 N3 O7 c1cc(ccc1c....
87 3SYM Ki = 27.1 uM GP0 C11 H15 F N2 O8 C1=C(C(=O)....
88 1GG8 Ki = 1 mM GLG C7 H13 N O6 C([C@@H]1[....
89 3T3G Ki = 3.27 uM GPU C10 H13 Br N2 O7 C1=C(C(=O)....
90 5LRD Ki = 1.7 uM KS2 C15 H19 N3 O5 Cc1ccc(cc1....
91 3NP9 ic50 = 39.8 uM Z2T C13 H17 Cl O7 COc1cc(c(c....
92 1Z8D - AMP C10 H14 N5 O7 P c1nc(c2c(n....
93 6QA6 Ki = 2.11 uM HT8 C18 H18 N2 O6 c1ccc2cc(c....
94 3G2L Ki = 135.9 uM LEW C18 H19 N3 O5 c1ccc2c(c1....
95 4MI9 Ki = 376.87 uM 26W C18 H27 N O6 CCc1ccc(cc....
96 3G2J - 9GP C8 H15 N O7 C([C@@H]1[....
97 1P4J Ki = 0.88 mM CBF C7 H13 N O7 C([C@@H]1[....
98 1GGN Ki = 3.1 uM GLS C8 H12 N2 O7 C([C@@H]1[....
99 3L7A Ki = 46.42 uM DKY C17 H18 F N3 O6 c1ccc(cc1)....
100 1KTI Ki = 370 uM AZC C9 H16 N2 O7 CC(=O)NC(=....
101 2GPB Ki = 2 mM GLC C6 H12 O6 C([C@@H]1[....
102 6F3S Ki = 2.38 uM CKW C20 H21 N3 O5 c1ccc(cc1)....
103 2F3P Ki = 0.71 mM 4GP C8 H13 N O8 C([C@@H]1[....
104 5OX3 Ki = 2.9 uM B1N C14 H17 N3 O6 c1cc(ccc1c....
105 1LWN - GLC C6 H12 O6 C([C@@H]1[....
106 1P29 - GLC GLC GLC GLC GLC n/a n/a
107 1XKX Ki = 8.6 uM IMK C14 H18 N2 O5 Cc1ccc2c(c....
108 2SKE - IMP C10 H13 N4 O8 P c1nc2c(n1[....
109 1FS4 - CRA C9 H16 N2 O8 COC(=O)N[C....
110 1GFZ Ki ~ 0.15 mM CFF C8 H10 N4 O2 Cn1cnc2c1C....
111 3S0J ic50 = 169.9 uM Z15 C12 H15 Cl O7 c1c(c(cc(c....
112 1WV1 ic50 = 2.8 uM BN5 C20 H20 Cl2 N2 O5 Cc1c(cccc1....
113 6F3L Ki = 5.05 uM CJW C19 H19 N3 O7 c1cc(cc2c1....
114 6R0H Ki = 56.1 uM JN2 C19 H20 F N O6 c1cc(cc(c1....
115 2F3S Ki = 0.92 mM 7GP C10 H17 N O8 CCOC(=O)C(....
116 3T3D Ki = 12.39 uM CJB C10 H14 N2 O7 C1=CN(C(=O....
117 1K08 Ki = 4.6 uM BZD C14 H18 N2 O7 c1ccc(cc1)....
118 6QA8 Ki = 9 uM HTE C14 H16 N2 O6 c1ccc(cc1)....
119 5JTT Ki = 0.28 uM 6MY C15 H18 N2 O5 c1ccc(cc1)....
120 3G2H Ki = 151.3 uM KOT C14 H17 N3 O5 c1ccc(cc1)....
121 1C8K ic50 = 1 uM CPB C21 H20 Cl N O5 C[N@]1CC[C....
122 3MTA ic50 = 50.4 uM 22O C14 H18 Br N3 O5 S c1cc(cc(c1....
123 2QN1 - 0AS C30 H48 O5 C[C@@H]1CC....
124 5OX0 Ki = 33.5 uM B1H C14 H17 N4 O7 c1cc(ccc1c....
125 3MRV ic50 = 180 uM 16F C14 H19 N3 O6 S c1cc(cc(c1....
126 2PYD Ki = 1.7 mM GLC C6 H12 O6 C([C@@H]1[....
127 1P4H Ki = 0.31 mM CR6 C9 H16 N2 O7 CC(=O)N[C@....
128 4GPB - GFP C6 H12 F O8 P C([C@@H]1[....
129 1FU8 - CR6 C9 H16 N2 O7 CC(=O)N[C@....
130 5MEM Ki = 71 nM 7LS C23 H22 N4 O7 c1ccc2c(c1....
131 2SKC - GLC C6 H12 O6 C([C@@H]1[....
132 3MT8 ic50 = 28.3 uM 17T C14 H18 Cl N3 O5 S c1cc(ccc1/....
133 1LWO - GLC C6 H12 O6 C([C@@H]1[....
134 1K06 Ki = 4.6 uM BZD C14 H18 N2 O7 c1ccc(cc1)....
135 4YI3 Ki = 4.95 uM 4D0 C22 H26 N2 O7 c1ccc(cc1)....
136 5JTU Ki = 0.031 uM 6NE C19 H20 N2 O5 c1ccc2cc(c....
137 4MHS Ki = 5.14 uM 26Q C21 H23 N O6 c1ccc(cc1)....
138 5OX4 Ki = 0.67 uM B1W C14 H18 N4 O5 c1cc(ccc1c....
139 1XL1 Ki = 76 uM TH1 C14 H17 N O5 S Cc1ccc2c(c....
140 1H5U ic50 = 178 nM CHI C23 H23 Cl F N3 O3 c1cc(ccc1C....
141 2QRP Ki = 0.63 uM S06 C18 H21 N O6 c1ccc2cc(c....
142 3NPA ic50 = 136.4 uM Z57 C12 H15 Br O7 c1c(c(cc(c....
143 1P2G Ki = 7.4 mM GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
144 4Z5X Ki = 1730 uM GDE C7 H6 O5 c1c(cc(c(c....
145 4YI5 Ki = 2.53 uM 4D1 C19 H26 N2 O7 CC(C)c1ccc....
146 1NOJ Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
147 2F3U Ki = 1.41 mM 8GP C11 H18 N2 O7 C1CC1NC(=O....
148 1UZU Ki = 13.8 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
149 4CTO Ki = 9 uM M7C C15 H16 N2 O7 S c1ccc(cc1)....
150 3G2K Ki = 16.1 uM SKY C18 H19 N3 O5 c1ccc2cc(c....
151 6QA7 Ki = 13 uM HTW C18 H18 N2 O6 c1ccc2c(c1....
152 1Z6P ic50 = 0.9 uM 194 C21 H14 N2 O8 c1ccc(c(c1....
153 2PYI Ki = 179 uM DL8 C16 H20 N4 O6 c1ccc(cc1)....
154 3MRX ic50 = 406.5 uM 17S C15 H21 N3 O6 S COc1ccc(cc....
155 2IEG ic50 = 0.135 uM FRY C18 H15 Cl N4 O3 S c1ccc2c(c1....
156 2G9Q ic50 = 0.84 uM 1AB C5 H11 N O3 C1[C@H]([C....
157 3MTB ic50 = 23.2 uM 23V C14 H18 Cl N3 O5 S c1cc(cc(c1....
158 2OFF Ki = 0.46 uM OFF C23 H20 O10 c1cc(ccc1C....
159 1P2D - GLC GLC n/a n/a
160 1HLF Ki = 2.3 uM GL4 C8 H12 N2 O6 S C([C@@H]1[....
161 3MS2 ic50 = 192.4 uM 18S C15 H21 N3 O5 S Cc1ccc(cc1....
162 1L5R ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
163 1EM6 ic50 = 6 nM CP4 C24 H24 Cl2 N4 O4 c1cc2c(cc1....
164 1L5Q ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
165 1EXV ic50 = 45 nM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
166 1L7X ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
167 3DDS ic50 = 506 nM 26B C29 H35 N3 O5 Cc1cc(c(c(....
168 1FC0 - NBG C8 H15 N O6 CC(=O)N[C@....
169 3CEM Kd = 24 nM AVD C23 H12 Cl2 F2 N2 O5 c1ccc(c(c1....
170 2ATI ic50 = 23 nM IHU C15 H12 Cl F N2 O4 COc1ccc(cc....
171 1L5S ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
172 1FA9 - GLC C6 H12 O6 C([C@@H]1[....
173 1XOI ic50 = 0.057 uM 288 C18 H24 Cl N3 O3 c1cc2c(cc1....
174 3DDW ic50 = 1067 nM 055 C27 H22 Cl N3 O4 Cc1cccc(c1....
175 2ZB2 ic50 = 0.9 uM A46 C17 H15 Cl N2 O3 c1cc(ccc1[....
50% Homology Family (182)
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 1NOK Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
14 1WV0 ic50 = 2.9 uM BN4 C20 H20 Cl2 N2 O5 Cc1c(c(ccc....
15 5OWY - B0W C15 H17 N3 O7 c1cc(ccc1c....
16 1E1Y ic50 = 2.5 uM CPB C21 H20 Cl N O5 C[N@]1CC[C....
17 1B4D Ki = 15.6 uM CRA C9 H16 N2 O8 COC(=O)N[C....
18 6R0I Ki = 9.7 uM JNB C19 H21 N O6 c1ccc(cc1)....
19 4MI6 Ki = 48.68 uM 26V C20 H29 N O6 c1cc2c(cc1....
20 2QRM Ki = 92.5 uM M09 C14 H18 N2 O8 c1cc(ccc1C....
21 3G2I Ki = 13.7 uM RUG C9 H15 N3 O6 c1c(nnn1[C....
22 1XL0 Ki = 145.2 uM OX2 C9 H14 N2 O6 Cc1nnc(o1)....
23 5LRE - KS3 C18 H19 N3 O5 c1ccc2cc(c....
24 1GPY Kd ~ 25 uM G6P C6 H13 O9 P C([C@@H]1[....
25 2GJ4 ic50 = 319 nM 2TH C16 H13 Cl N2 O2 S c1ccc2c(c1....
26 2GPA - GLC C6 H12 O6 C([C@@H]1[....
27 1P4G Ki = 1.8 mM CGF C7 H14 N4 O6 C([C@@H]1[....
28 1Z6Q ic50 = 74 nM 195 C28 H18 N4 O11 c1cc(cc(c1....
29 3NC4 ic50 = 26.6 uM 26O C14 H19 N3 O6 S c1ccc(c(c1....
30 2AMV Ki = 1.6 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
31 3MS4 ic50 = 524.3 uM 21N C15 H18 F3 N3 O5 S c1cc(ccc1/....
32 3L79 Ki = 3.46 mM DKX C10 H13 F N2 O6 C1=CN(C(=O....
33 2QRH Ki = 19.6 uM M08 C14 H17 N O6 c1ccc(cc1)....
34 1WW3 Ki = 75 uM NTF C8 H12 F3 N O6 C([C@@H]1[....
35 3MTD ic50 = 340.5 uM 25E C14 H19 N3 O6 S c1cc(ccc1/....
36 1FU4 - GL9 C10 H15 N3 O8 CC(=O)NN1C....
37 1P2B - GLC GLC GLC GLC GLC n/a n/a
38 2FFR - DL6 C8 H14 N4 O6 C([C@@H]1[....
39 1WUT ic50 = 1.9 uM BN2 C21 H21 Cl3 N2 O5 c1ccc(c(c1....
40 2G9U ic50 = 0.84 uM G27 C15 H23 N O3 c1ccc(cc1)....
41 6F3U Ki = 11.5 uM CNK C18 H19 N3 O5 c1ccc2c(c1....
42 4CTN Ki = 10 uM M8P C19 H18 N2 O7 S c1ccc2cc(c....
43 2GM9 ic50 = 41 nM 3TH C16 H12 Cl N3 O2 S c1ccc2c(c1....
44 1NOI Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
45 4MHO Ki = 8.25 uM 26M C20 H23 N O7 c1ccc(cc1)....
46 3MT9 ic50 = 25.7 uM 18O C14 H18 N4 O7 S c1cc(ccc1/....
47 4CTM Ki = 24 uM MIF C8 H12 N2 O6 S C([C@@H]1[....
48 3SYR Ki = 7.9 uM GPK C10 H13 F N2 O7 C1=C(C(=O)....
49 3G2N - OAK C13 H17 N O6 c1ccc(cc1)....
50 3NP7 ic50 = 95 uM Z15 C12 H15 Cl O7 c1c(c(cc(c....
51 2F3Q Ki = 0.22 mM 6GP C9 H15 N O8 COC(=O)C(=....
52 4YUA Ki = 13.4 uM REF C14 H6 O8 c1c2c-3c(c....
53 4EL0 Ki = 32.4 uM D1K C15 H20 N2 O7 CCCC1=CC2=....
54 2IEI ic50 = 0.121 uM FRX C20 H19 Cl N4 O4 S c1ccc2c(c1....
55 1WW2 Ki = 32 uM NBG C8 H15 N O6 CC(=O)N[C@....
56 4EL5 Ki = 4.7 uM D1M C12 H14 N2 O7 C#CC1=CN(C....
57 4MI3 Ki = 75.29 uM 26R C19 H29 N O6 C[C@H](Cc1....
58 3L7C Ki = 3.67 mM DK4 C10 H12 F2 N2 O6 C1=C(C(=O)....
59 1FTQ - IMP C10 H13 N4 O8 P c1nc2c(n1[....
60 3T3E Ki = 1.02 uM GPQ C10 H13 Cl N2 O7 C1=C(C(=O)....
61 3GPB Kd = 9.5 mM G1P C6 H13 O9 P C([C@@H]1[....
62 2QRG Ki = 6.6 uM M07 C15 H19 N O7 COc1ccc(cc....
63 3L7B Ki = 4.01 mM DKZ C10 H14 F N3 O5 C1=CN(C(=O....
64 3AMV Ki = 10.8 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
65 5OX1 Ki = 1.95 uM B1K C15 H19 N3 O6 COc1ccc(cc....
66 2PRJ Ki = 32 uM NBG C8 H15 N O6 CC(=O)N[C@....
67 1C8L ic50 = 6.9 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
68 1XC7 Ki = 5.1 mM GL6 C8 H18 N O8 P COP(=O)(N[....
69 3MSC ic50 = 484.2 uM 24S C14 H18 N4 O7 S c1ccc(c(c1....
70 1FU7 - CR1 C8 H15 N O7 COC(=O)N[C....
71 4MRA ic50 = 33.5 uM QUE C15 H10 O7 c1cc(c(cc1....
72 5LRC Ki = 7 uM 73E C14 H17 N3 O5 c1ccc(cc1)....
73 2G9R ic50 = 0.84 uM G27 C15 H23 N O3 c1ccc(cc1)....
74 1FTW - GL5 C8 H12 N2 O8 C([C@@H]1[....
75 4MIC Ki = 4.98 uM 26Y C18 H25 N O6 CC(C)c1ccc....
76 1Z62 Ki = 16 uM IAA C18 H13 N3 O4 C1C=CC=C2C....
77 2SKD - IMP C10 H13 N4 O8 P c1nc2c(n1[....
78 5GPB - GPM C7 H15 O8 P C([C@@H]1[....
79 2G9V Ki = 5.2 uM IFM C6 H13 N O3 C1[C@@H]([....
80 3MT7 ic50 = 93.2 uM 16O C14 H18 Br N3 O5 S c1cc(ccc1/....
81 5OWZ Ki = 111 uM B0Z C15 H16 F3 N3 O5 c1cc(ccc1c....
82 2QRQ Ki = 7.9 uM S13 C15 H21 N O6 Cc1ccc(cc1....
83 5LRF Ki = 0.41 uM KS3 C18 H19 N3 O5 c1ccc2cc(c....
84 1A8I Ki = 3 uM GLS C8 H12 N2 O7 C([C@@H]1[....
85 8GPB Kd = 250 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
86 6F3J Ki = 4.42 uM CKQ C21 H21 N3 O7 c1cc(ccc1c....
87 3SYM Ki = 27.1 uM GP0 C11 H15 F N2 O8 C1=C(C(=O)....
88 1GG8 Ki = 1 mM GLG C7 H13 N O6 C([C@@H]1[....
89 3T3G Ki = 3.27 uM GPU C10 H13 Br N2 O7 C1=C(C(=O)....
90 5LRD Ki = 1.7 uM KS2 C15 H19 N3 O5 Cc1ccc(cc1....
91 3NP9 ic50 = 39.8 uM Z2T C13 H17 Cl O7 COc1cc(c(c....
92 1Z8D - AMP C10 H14 N5 O7 P c1nc(c2c(n....
93 6QA6 Ki = 2.11 uM HT8 C18 H18 N2 O6 c1ccc2cc(c....
94 3G2L Ki = 135.9 uM LEW C18 H19 N3 O5 c1ccc2c(c1....
95 4MI9 Ki = 376.87 uM 26W C18 H27 N O6 CCc1ccc(cc....
96 3G2J - 9GP C8 H15 N O7 C([C@@H]1[....
97 1P4J Ki = 0.88 mM CBF C7 H13 N O7 C([C@@H]1[....
98 1GGN Ki = 3.1 uM GLS C8 H12 N2 O7 C([C@@H]1[....
99 3L7A Ki = 46.42 uM DKY C17 H18 F N3 O6 c1ccc(cc1)....
100 1KTI Ki = 370 uM AZC C9 H16 N2 O7 CC(=O)NC(=....
101 2GPB Ki = 2 mM GLC C6 H12 O6 C([C@@H]1[....
102 6F3S Ki = 2.38 uM CKW C20 H21 N3 O5 c1ccc(cc1)....
103 2F3P Ki = 0.71 mM 4GP C8 H13 N O8 C([C@@H]1[....
104 5OX3 Ki = 2.9 uM B1N C14 H17 N3 O6 c1cc(ccc1c....
105 1LWN - GLC C6 H12 O6 C([C@@H]1[....
106 1P29 - GLC GLC GLC GLC GLC n/a n/a
107 1XKX Ki = 8.6 uM IMK C14 H18 N2 O5 Cc1ccc2c(c....
108 2SKE - IMP C10 H13 N4 O8 P c1nc2c(n1[....
109 1FS4 - CRA C9 H16 N2 O8 COC(=O)N[C....
110 1GFZ Ki ~ 0.15 mM CFF C8 H10 N4 O2 Cn1cnc2c1C....
111 3S0J ic50 = 169.9 uM Z15 C12 H15 Cl O7 c1c(c(cc(c....
112 1WV1 ic50 = 2.8 uM BN5 C20 H20 Cl2 N2 O5 Cc1c(cccc1....
113 6F3L Ki = 5.05 uM CJW C19 H19 N3 O7 c1cc(cc2c1....
114 6R0H Ki = 56.1 uM JN2 C19 H20 F N O6 c1cc(cc(c1....
115 2F3S Ki = 0.92 mM 7GP C10 H17 N O8 CCOC(=O)C(....
116 3T3D Ki = 12.39 uM CJB C10 H14 N2 O7 C1=CN(C(=O....
117 1K08 Ki = 4.6 uM BZD C14 H18 N2 O7 c1ccc(cc1)....
118 6QA8 Ki = 9 uM HTE C14 H16 N2 O6 c1ccc(cc1)....
119 5JTT Ki = 0.28 uM 6MY C15 H18 N2 O5 c1ccc(cc1)....
120 3G2H Ki = 151.3 uM KOT C14 H17 N3 O5 c1ccc(cc1)....
121 1C8K ic50 = 1 uM CPB C21 H20 Cl N O5 C[N@]1CC[C....
122 3MTA ic50 = 50.4 uM 22O C14 H18 Br N3 O5 S c1cc(cc(c1....
123 2QN1 - 0AS C30 H48 O5 C[C@@H]1CC....
124 5OX0 Ki = 33.5 uM B1H C14 H17 N4 O7 c1cc(ccc1c....
125 3MRV ic50 = 180 uM 16F C14 H19 N3 O6 S c1cc(cc(c1....
126 2PYD Ki = 1.7 mM GLC C6 H12 O6 C([C@@H]1[....
127 1P4H Ki = 0.31 mM CR6 C9 H16 N2 O7 CC(=O)N[C@....
128 4GPB - GFP C6 H12 F O8 P C([C@@H]1[....
129 1FU8 - CR6 C9 H16 N2 O7 CC(=O)N[C@....
130 5MEM Ki = 71 nM 7LS C23 H22 N4 O7 c1ccc2c(c1....
131 2SKC - GLC C6 H12 O6 C([C@@H]1[....
132 3MT8 ic50 = 28.3 uM 17T C14 H18 Cl N3 O5 S c1cc(ccc1/....
133 1LWO - GLC C6 H12 O6 C([C@@H]1[....
134 1K06 Ki = 4.6 uM BZD C14 H18 N2 O7 c1ccc(cc1)....
135 4YI3 Ki = 4.95 uM 4D0 C22 H26 N2 O7 c1ccc(cc1)....
136 5JTU Ki = 0.031 uM 6NE C19 H20 N2 O5 c1ccc2cc(c....
137 4MHS Ki = 5.14 uM 26Q C21 H23 N O6 c1ccc(cc1)....
138 5OX4 Ki = 0.67 uM B1W C14 H18 N4 O5 c1cc(ccc1c....
139 1XL1 Ki = 76 uM TH1 C14 H17 N O5 S Cc1ccc2c(c....
140 1H5U ic50 = 178 nM CHI C23 H23 Cl F N3 O3 c1cc(ccc1C....
141 2QRP Ki = 0.63 uM S06 C18 H21 N O6 c1ccc2cc(c....
142 3NPA ic50 = 136.4 uM Z57 C12 H15 Br O7 c1c(c(cc(c....
143 1P2G Ki = 7.4 mM GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
144 4Z5X Ki = 1730 uM GDE C7 H6 O5 c1c(cc(c(c....
145 4YI5 Ki = 2.53 uM 4D1 C19 H26 N2 O7 CC(C)c1ccc....
146 1NOJ Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
147 2F3U Ki = 1.41 mM 8GP C11 H18 N2 O7 C1CC1NC(=O....
148 1UZU Ki = 13.8 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
149 4CTO Ki = 9 uM M7C C15 H16 N2 O7 S c1ccc(cc1)....
150 3G2K Ki = 16.1 uM SKY C18 H19 N3 O5 c1ccc2cc(c....
151 6QA7 Ki = 13 uM HTW C18 H18 N2 O6 c1ccc2c(c1....
152 1Z6P ic50 = 0.9 uM 194 C21 H14 N2 O8 c1ccc(c(c1....
153 2PYI Ki = 179 uM DL8 C16 H20 N4 O6 c1ccc(cc1)....
154 3MRX ic50 = 406.5 uM 17S C15 H21 N3 O6 S COc1ccc(cc....
155 2IEG ic50 = 0.135 uM FRY C18 H15 Cl N4 O3 S c1ccc2c(c1....
156 2G9Q ic50 = 0.84 uM 1AB C5 H11 N O3 C1[C@H]([C....
157 3MTB ic50 = 23.2 uM 23V C14 H18 Cl N3 O5 S c1cc(cc(c1....
158 2OFF Ki = 0.46 uM OFF C23 H20 O10 c1cc(ccc1C....
159 1P2D - GLC GLC n/a n/a
160 1HLF Ki = 2.3 uM GL4 C8 H12 N2 O6 S C([C@@H]1[....
161 3MS2 ic50 = 192.4 uM 18S C15 H21 N3 O5 S Cc1ccc(cc1....
162 2AV6 - BGC GLC GLC GLC GLC n/a n/a
163 1L6I - GLC GLC GLC GLC GLC n/a n/a
164 1L5W - GLC GLC GLC GLC n/a n/a
165 2AW3 - BGC GLC GLC GLC GLC n/a n/a
166 1QM5 Ki = 1.5 uM GLC GLC GLC SGC PO4 GLC n/a n/a
167 1L5V - G1P C6 H13 O9 P C([C@@H]1[....
168 2AZD - BGC GLC GLC GLC n/a n/a
169 1L5R ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
170 1EM6 ic50 = 6 nM CP4 C24 H24 Cl2 N4 O4 c1cc2c(cc1....
171 1L5Q ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
172 1EXV ic50 = 45 nM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
173 1L7X ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
174 3DDS ic50 = 506 nM 26B C29 H35 N3 O5 Cc1cc(c(c(....
175 1FC0 - NBG C8 H15 N O6 CC(=O)N[C@....
176 3CEM Kd = 24 nM AVD C23 H12 Cl2 F2 N2 O5 c1ccc(c(c1....
177 2ATI ic50 = 23 nM IHU C15 H12 Cl F N2 O4 COc1ccc(cc....
178 1L5S ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
179 1FA9 - GLC C6 H12 O6 C([C@@H]1[....
180 1XOI ic50 = 0.057 uM 288 C18 H24 Cl N3 O3 c1cc2c(cc1....
181 3DDW ic50 = 1067 nM 055 C27 H22 Cl N3 O4 Cc1cccc(c1....
182 2ZB2 ic50 = 0.9 uM A46 C17 H15 Cl N2 O3 c1cc(ccc1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 055; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 055 1 1
2 26B 0.45 0.773585
Ligand no: 2; Ligand: CFF; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 CFF 1 1
2 D1H 0.574468 0.842105
3 DW0 0.54 0.827586
4 X0T 0.481481 0.761905
5 M1D 0.464286 0.774194
6 PNX 0.45 0.786885
7 37T 0.411765 0.979592
Ligand no: 3; Ligand: NBG; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 NBG 1 1
2 AZC 0.681818 0.833333
3 9GP 0.666667 0.928571
4 4GP 0.651163 0.906977
5 CR1 0.651163 0.869565
6 6GP 0.622222 0.888889
7 NTF 0.622222 0.847826
8 7GP 0.571429 0.888889
9 8GP 0.571429 0.8125
10 DL6 0.538462 0.722222
11 OAK 0.528302 0.906977
12 NGA 0.5 0.951219
13 A2G 0.5 0.951219
14 HSQ 0.5 0.951219
15 NAG 0.5 0.951219
16 NDG 0.5 0.951219
17 BM3 0.5 0.951219
18 BZD 0.474576 0.78
19 8VZ 0.473684 0.816327
20 JNB 0.466667 0.866667
21 233 0.459016 0.727273
22 26R 0.451613 0.869565
23 2F8 0.45098 0.909091
24 SNG 0.45098 0.909091
25 MAG 0.45098 0.909091
26 26W 0.444444 0.833333
27 26Y 0.444444 0.869565
28 GL6 0.44 0.722222
29 25E 0.428571 0.633333
30 JN2 0.426471 0.795918
31 26M 0.424242 0.795918
32 26Q 0.424242 0.847826
33 BWG 0.423729 0.714286
34 26V 0.422535 0.75
35 GN1 0.418182 0.722222
36 NG1 0.418182 0.722222
37 GDL 0.411765 0.906977
38 4D1 0.411765 0.754717
39 26O 0.409091 0.622951
40 GAL A2G 0.4 0.888889
41 NAG GAL 0.4 0.888889
42 NLC 0.4 0.888889
43 GAL MGC 0.4 0.851064
44 GAL NAG 0.4 0.888889
45 GAL NGA 0.4 0.888889
46 GAL NDG 0.4 0.888889
47 4D0 0.4 0.709091
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EM6; Ligand: NBG; 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: 1em6.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1EM6; Ligand: NBG; 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: 1em6.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1EM6; Ligand: CP4; 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: 1em6.bio1) has 88 residues
No: Leader PDB Ligand Sequence Similarity
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