Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CP4 A:862;
Valid;
none;
ic50 = 6 nM
503.378 C24 H24 Cl2 N4 O4 c1cc2...
MPD B:1902;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
NBG A:861;
B:1861;
Valid;
Valid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
PLP A:860;
B:1860;
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 (158)
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 5MCB Ki = 2.5 mM CGG C16 H18 O9 c1cc(c(cc1....
9 3L7D Ki = 6.55 mM DK5 C17 H18 F N3 O5 c1ccc(cc1)....
10 1WUY ic50 = 1.6 uM BN3 C18 H15 Cl3 N2 O5 c1cc(c(cc1....
11 2PRI Ki = 1.23 mM D6G C6 H13 O8 P C1[C@H]([C....
12 1NOK Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
13 1WV0 ic50 = 2.9 uM BN4 C20 H20 Cl2 N2 O5 Cc1c(c(ccc....
14 1E1Y ic50 = 2.5 uM CPB C21 H20 Cl N O5 C[N@]1CC[C....
15 1B4D Ki = 15.6 uM CRA C9 H16 N2 O8 COC(=O)N[C....
16 4MI6 Ki = 48.68 uM 26V C20 H29 N O6 c1cc2c(cc1....
17 2QRM Ki = 92.5 uM M09 C14 H18 N2 O8 c1cc(ccc1C....
18 3G2I Ki = 13.7 uM RUG C9 H15 N3 O6 c1c(nnn1[C....
19 1XL0 Ki = 145.2 uM OX2 C9 H14 N2 O6 Cc1nnc(o1)....
20 5LRE - KS3 C18 H19 N3 O5 c1ccc2cc(c....
21 1GPY Kd ~ 25 uM G6P C6 H13 O9 P C([C@@H]1[....
22 2GJ4 ic50 = 319 nM 2TH C16 H13 Cl N2 O2 S c1ccc2c(c1....
23 2GPA - GLC C6 H12 O6 C([C@@H]1[....
24 1P4G Ki = 1.8 mM CGF C7 H14 N4 O6 C([C@@H]1[....
25 1Z6Q ic50 = 74 nM 195 C28 H18 N4 O11 c1cc(cc(c1....
26 3NC4 ic50 = 26.6 uM 26O C14 H19 N3 O6 S c1ccc(c(c1....
27 2AMV Ki = 1.6 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
28 3MS4 ic50 = 524.3 uM 21N C15 H18 F3 N3 O5 S c1cc(ccc1/....
29 3L79 Ki = 3.46 mM DKX C10 H13 F N2 O6 C1=CN(C(=O....
30 2QRH Ki = 19.6 uM M08 C14 H17 N O6 c1ccc(cc1)....
31 1WW3 Ki = 75 uM NTF C8 H12 F3 N O6 C([C@@H]1[....
32 3MTD ic50 = 340.5 uM 25E C14 H19 N3 O6 S c1cc(ccc1/....
33 1FU4 - GL9 C10 H15 N3 O8 CC(=O)NN1C....
34 1P2B - GLC GLC GLC GLC GLC n/a n/a
35 2FFR - DL6 C8 H14 N4 O6 C([C@@H]1[....
36 1WUT ic50 = 1.9 uM BN2 C21 H21 Cl3 N2 O5 c1ccc(c(c1....
37 2G9U ic50 = 0.84 uM G27 C15 H23 N O3 c1ccc(cc1)....
38 4CTN Ki = 10 uM M8P C19 H18 N2 O7 S c1ccc2cc(c....
39 2GM9 ic50 = 41 nM 3TH C16 H12 Cl N3 O2 S c1ccc2c(c1....
40 1NOI Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
41 4MHO Ki = 8.25 uM 26M C20 H23 N O7 c1ccc(cc1)....
42 3MT9 ic50 = 25.7 uM 18O C14 H18 N4 O7 S c1cc(ccc1/....
43 4CTM Ki = 24 uM MIF C8 H12 N2 O6 S C([C@@H]1[....
44 3SYR Ki = 7.9 uM GPK C10 H13 F N2 O7 C1=C(C(=O)....
45 3G2N - OAK C13 H17 N O6 c1ccc(cc1)....
46 3NP7 ic50 = 140 uM Z15 C12 H15 Cl O7 c1c(c(cc(c....
47 2F3Q Ki = 0.22 mM 6GP C9 H15 N O8 COC(=O)C(=....
48 4YUA Ki = 13.4 uM REF C14 H6 O8 c1c2c-3c(c....
49 4EL0 Ki = 32.4 uM D1K C15 H20 N2 O7 CCCC1=CC2=....
50 2IEI ic50 = 0.121 uM FRX C20 H19 Cl N4 O4 S c1ccc2c(c1....
51 1WW2 Ki = 32 uM NBG C8 H15 N O6 CC(=O)N[C@....
52 4EL5 Ki = 4.7 uM D1M C12 H14 N2 O7 C#CC1=CN(C....
53 4MI3 Ki = 75.29 uM 26R C19 H29 N O6 C[C@H](Cc1....
54 3L7C Ki = 3.67 mM DK4 C10 H12 F2 N2 O6 C1=C(C(=O)....
55 1FTQ - IMP C10 H13 N4 O8 P c1nc2c(n1[....
56 3T3E Ki = 1.02 uM GPQ C10 H13 Cl N2 O7 C1=C(C(=O)....
57 3GPB Kd = 9.5 mM G1P C6 H13 O9 P C([C@@H]1[....
58 2QRG Ki = 6.6 uM M07 C15 H19 N O7 COc1ccc(cc....
59 3L7B Ki = 4.01 mM DKZ C10 H14 F N3 O5 C1=CN(C(=O....
60 3AMV Ki = 10.8 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
61 2PRJ Ki = 32 uM NBG C8 H15 N O6 CC(=O)N[C@....
62 1C8L ic50 = 6.9 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
63 1XC7 Ki = 5.1 mM GL6 C8 H18 N O8 P COP(=O)(N[....
64 3MSC ic50 = 484.2 uM 24S C14 H18 N4 O7 S c1ccc(c(c1....
65 1FU7 - CR1 C8 H15 N O7 COC(=O)N[C....
66 4MRA ic50 = 34.8 uM QUE C15 H10 O7 c1cc(c(cc1....
67 5LRC Ki = 7 uM 73E C14 H17 N3 O5 c1ccc(cc1)....
68 2G9R ic50 = 0.84 uM G27 C15 H23 N O3 c1ccc(cc1)....
69 1FTW - GL5 C8 H12 N2 O8 C([C@@H]1[....
70 4MIC Ki = 4.98 uM 26Y C18 H25 N O6 CC(C)c1ccc....
71 1Z62 Ki = 16 uM IAA C18 H13 N3 O4 C1C=CC=C2C....
72 2SKD - IMP C10 H13 N4 O8 P c1nc2c(n1[....
73 5GPB - GPM C7 H15 O8 P C([C@@H]1[....
74 2G9V Ki = 5.2 uM IFM C6 H13 N O3 C1[C@@H]([....
75 3MT7 ic50 = 93.2 uM 16O C14 H18 Br N3 O5 S c1cc(ccc1/....
76 2QRQ Ki = 7.9 uM S13 C15 H21 N O6 Cc1ccc(cc1....
77 5LRF Ki = 0.41 uM KS3 C18 H19 N3 O5 c1ccc2cc(c....
78 1A8I Ki = 3 uM GLS C8 H12 N2 O7 C([C@@H]1[....
79 8GPB Kd = 250 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
80 3SYM Ki = 27.1 uM GP0 C11 H15 F N2 O8 C1=C(C(=O)....
81 1GG8 Ki = 1 mM GLG C7 H13 N O6 C([C@@H]1[....
82 3T3G Ki = 3.27 uM GPU C10 H13 Br N2 O7 C1=C(C(=O)....
83 5LRD Ki = 1.7 uM KS2 C15 H19 N3 O5 Cc1ccc(cc1....
84 3NP9 ic50 = 39.8 uM Z2T C13 H17 Cl O7 COc1cc(c(c....
85 1Z8D - AMP C10 H14 N5 O7 P c1nc(c2c(n....
86 3G2L Ki = 135.9 uM LEW C18 H19 N3 O5 c1ccc2c(c1....
87 4MI9 Ki = 376.87 uM 26W C18 H27 N O6 CCc1ccc(cc....
88 3G2J - 9GP C8 H15 N O7 C([C@@H]1[....
89 1P4J Ki = 0.88 mM CBF C7 H13 N O7 C([C@@H]1[....
90 1GGN Ki = 3.1 uM GLS C8 H12 N2 O7 C([C@@H]1[....
91 3L7A Ki = 46.42 uM DKY C17 H18 F N3 O6 c1ccc(cc1)....
92 1KTI Ki = 370 uM AZC C9 H16 N2 O7 CC(=O)NC(=....
93 2GPB Ki = 2 mM GLC C6 H12 O6 C([C@@H]1[....
94 2F3P Ki = 0.71 mM 4GP C8 H13 N O8 C([C@@H]1[....
95 1LWN - GLC C6 H12 O6 C([C@@H]1[....
96 1P29 - GLC GLC GLC GLC GLC n/a n/a
97 1XKX Ki = 8.6 uM IMK C14 H18 N2 O5 Cc1ccc2c(c....
98 2SKE - IMP C10 H13 N4 O8 P c1nc2c(n1[....
99 1FS4 - CRA C9 H16 N2 O8 COC(=O)N[C....
100 1GFZ Ki ~ 0.15 mM CFF C8 H10 N4 O2 Cn1cnc2c1C....
101 3S0J ic50 = 169.9 uM Z15 C12 H15 Cl O7 c1c(c(cc(c....
102 1WV1 ic50 = 2.8 uM BN5 C20 H20 Cl2 N2 O5 Cc1c(cccc1....
103 2F3S Ki = 0.92 mM 7GP C10 H17 N O8 CCOC(=O)C(....
104 3T3D Ki = 12.39 uM CJB C10 H14 N2 O7 C1=CN(C(=O....
105 1K08 Ki = 4.6 uM BZD C14 H18 N2 O7 c1ccc(cc1)....
106 5JTT Ki = 0.28 uM 6MY C15 H18 N2 O5 c1ccc(cc1)....
107 3G2H Ki = 151.3 uM KOT C14 H17 N3 O5 c1ccc(cc1)....
108 1C8K ic50 = 1 uM CPB C21 H20 Cl N O5 C[N@]1CC[C....
109 3MTA ic50 = 50.4 uM 22O C14 H18 Br N3 O5 S c1cc(cc(c1....
110 2QN1 - 0AS C30 H48 O5 C[C@@H]1CC....
111 3MRV ic50 = 180 uM 16F C14 H19 N3 O6 S c1cc(cc(c1....
112 2PYD Ki = 1.7 mM GLC C6 H12 O6 C([C@@H]1[....
113 1P4H Ki = 0.31 mM CR6 C9 H16 N2 O7 CC(=O)N[C@....
114 4GPB - GFP C6 H12 F O8 P C([C@@H]1[....
115 1FU8 - CR6 C9 H16 N2 O7 CC(=O)N[C@....
116 2SKC - GLC C6 H12 O6 C([C@@H]1[....
117 3MT8 ic50 = 28.3 uM 17T C14 H18 Cl N3 O5 S c1cc(ccc1/....
118 1LWO - GLC C6 H12 O6 C([C@@H]1[....
119 1K06 Ki = 4.6 uM BZD C14 H18 N2 O7 c1ccc(cc1)....
120 4YI3 Ki = 4.95 uM 4D0 C22 H26 N2 O7 c1ccc(cc1)....
121 5JTU Ki = 0.031 uM 6NE C19 H20 N2 O5 c1ccc2cc(c....
122 4MHS Ki = 5.14 uM 26Q C21 H23 N O6 c1ccc(cc1)....
123 1XL1 Ki = 76 uM TH1 C14 H17 N O5 S Cc1ccc2c(c....
124 1H5U ic50 = 178 nM CHI C23 H23 Cl F N3 O3 c1cc(ccc1C....
125 2QRP Ki = 0.63 uM S06 C18 H21 N O6 c1ccc2cc(c....
126 3NPA ic50 = 136.4 uM Z57 C12 H15 Br O7 c1c(c(cc(c....
127 1P2G Ki = 7.4 mM GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
128 4Z5X Ki = 1730 uM GDE C7 H6 O5 c1c(cc(c(c....
129 4YI5 Ki = 2.53 uM 4D1 C19 H26 N2 O7 CC(C)c1ccc....
130 1NOJ Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
131 2F3U Ki = 1.41 mM 8GP C11 H18 N2 O7 C1CC1NC(=O....
132 1UZU Ki = 13.8 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
133 4CTO Ki = 9 uM M7C C15 H16 N2 O7 S c1ccc(cc1)....
134 3G2K Ki = 16.1 uM SKY C18 H19 N3 O5 c1ccc2cc(c....
135 1Z6P ic50 = 0.9 uM 194 C21 H14 N2 O8 c1ccc(c(c1....
136 2PYI Ki = 0.18 mM DL8 C16 H20 N4 O6 c1ccc(cc1)....
137 3MRX ic50 = 406.5 uM 17S C15 H21 N3 O6 S COc1ccc(cc....
138 2IEG ic50 = 0.135 uM FRY C18 H15 Cl N4 O3 S c1ccc2c(c1....
139 2G9Q Ki = 342 nM 1AB C5 H11 N O3 C1[C@H]([C....
140 3MTB ic50 = 23.2 uM 23V C14 H18 Cl N3 O5 S c1cc(cc(c1....
141 2OFF Ki = 0.46 uM OFF C23 H20 O10 c1cc(ccc1C....
142 1P2D - GLC GLC n/a n/a
143 1HLF Ki = 2.3 uM GL4 C8 H12 N2 O6 S C([C@@H]1[....
144 3MS2 ic50 = 192.4 uM 18S C15 H21 N3 O5 S Cc1ccc(cc1....
145 1L5R ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
146 1EM6 ic50 = 6 nM CP4 C24 H24 Cl2 N4 O4 c1cc2c(cc1....
147 1L5Q ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
148 1EXV ic50 = 45 nM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
149 1L7X ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
150 3DDS ic50 = 506 nM 26B C29 H35 N3 O5 Cc1cc(c(c(....
151 1FC0 - NBG C8 H15 N O6 CC(=O)N[C@....
152 3CEM Kd = 24 nM AVD C23 H12 Cl2 F2 N2 O5 c1ccc(c(c1....
153 2ATI ic50 = 23 nM IHU C15 H12 Cl F N2 O4 COc1ccc(cc....
154 1L5S ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
155 1FA9 - GLC C6 H12 O6 C([C@@H]1[....
156 1XOI ic50 = 0.057 uM 288 C18 H24 Cl N3 O3 c1cc2c(cc1....
157 3DDW ic50 = 1067 nM 055 C27 H22 Cl N3 O4 Cc1cccc(c1....
158 2ZB2 ic50 = 0.9 uM A46 C17 H15 Cl N2 O3 c1cc(ccc1[....
50% Homology Family (165)
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 5MCB Ki = 2.5 mM CGG C16 H18 O9 c1cc(c(cc1....
9 3L7D Ki = 6.55 mM DK5 C17 H18 F N3 O5 c1ccc(cc1)....
10 1WUY ic50 = 1.6 uM BN3 C18 H15 Cl3 N2 O5 c1cc(c(cc1....
11 2PRI Ki = 1.23 mM D6G C6 H13 O8 P C1[C@H]([C....
12 1NOK Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
13 1WV0 ic50 = 2.9 uM BN4 C20 H20 Cl2 N2 O5 Cc1c(c(ccc....
14 1E1Y ic50 = 2.5 uM CPB C21 H20 Cl N O5 C[N@]1CC[C....
15 1B4D Ki = 15.6 uM CRA C9 H16 N2 O8 COC(=O)N[C....
16 4MI6 Ki = 48.68 uM 26V C20 H29 N O6 c1cc2c(cc1....
17 2QRM Ki = 92.5 uM M09 C14 H18 N2 O8 c1cc(ccc1C....
18 3G2I Ki = 13.7 uM RUG C9 H15 N3 O6 c1c(nnn1[C....
19 1XL0 Ki = 145.2 uM OX2 C9 H14 N2 O6 Cc1nnc(o1)....
20 5LRE - KS3 C18 H19 N3 O5 c1ccc2cc(c....
21 1GPY Kd ~ 25 uM G6P C6 H13 O9 P C([C@@H]1[....
22 2GJ4 ic50 = 319 nM 2TH C16 H13 Cl N2 O2 S c1ccc2c(c1....
23 2GPA - GLC C6 H12 O6 C([C@@H]1[....
24 1P4G Ki = 1.8 mM CGF C7 H14 N4 O6 C([C@@H]1[....
25 1Z6Q ic50 = 74 nM 195 C28 H18 N4 O11 c1cc(cc(c1....
26 3NC4 ic50 = 26.6 uM 26O C14 H19 N3 O6 S c1ccc(c(c1....
27 2AMV Ki = 1.6 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
28 3MS4 ic50 = 524.3 uM 21N C15 H18 F3 N3 O5 S c1cc(ccc1/....
29 3L79 Ki = 3.46 mM DKX C10 H13 F N2 O6 C1=CN(C(=O....
30 2QRH Ki = 19.6 uM M08 C14 H17 N O6 c1ccc(cc1)....
31 1WW3 Ki = 75 uM NTF C8 H12 F3 N O6 C([C@@H]1[....
32 3MTD ic50 = 340.5 uM 25E C14 H19 N3 O6 S c1cc(ccc1/....
33 1FU4 - GL9 C10 H15 N3 O8 CC(=O)NN1C....
34 1P2B - GLC GLC GLC GLC GLC n/a n/a
35 2FFR - DL6 C8 H14 N4 O6 C([C@@H]1[....
36 1WUT ic50 = 1.9 uM BN2 C21 H21 Cl3 N2 O5 c1ccc(c(c1....
37 2G9U ic50 = 0.84 uM G27 C15 H23 N O3 c1ccc(cc1)....
38 4CTN Ki = 10 uM M8P C19 H18 N2 O7 S c1ccc2cc(c....
39 2GM9 ic50 = 41 nM 3TH C16 H12 Cl N3 O2 S c1ccc2c(c1....
40 1NOI Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
41 4MHO Ki = 8.25 uM 26M C20 H23 N O7 c1ccc(cc1)....
42 3MT9 ic50 = 25.7 uM 18O C14 H18 N4 O7 S c1cc(ccc1/....
43 4CTM Ki = 24 uM MIF C8 H12 N2 O6 S C([C@@H]1[....
44 3SYR Ki = 7.9 uM GPK C10 H13 F N2 O7 C1=C(C(=O)....
45 3G2N - OAK C13 H17 N O6 c1ccc(cc1)....
46 3NP7 ic50 = 140 uM Z15 C12 H15 Cl O7 c1c(c(cc(c....
47 2F3Q Ki = 0.22 mM 6GP C9 H15 N O8 COC(=O)C(=....
48 4YUA Ki = 13.4 uM REF C14 H6 O8 c1c2c-3c(c....
49 4EL0 Ki = 32.4 uM D1K C15 H20 N2 O7 CCCC1=CC2=....
50 2IEI ic50 = 0.121 uM FRX C20 H19 Cl N4 O4 S c1ccc2c(c1....
51 1WW2 Ki = 32 uM NBG C8 H15 N O6 CC(=O)N[C@....
52 4EL5 Ki = 4.7 uM D1M C12 H14 N2 O7 C#CC1=CN(C....
53 4MI3 Ki = 75.29 uM 26R C19 H29 N O6 C[C@H](Cc1....
54 3L7C Ki = 3.67 mM DK4 C10 H12 F2 N2 O6 C1=C(C(=O)....
55 1FTQ - IMP C10 H13 N4 O8 P c1nc2c(n1[....
56 3T3E Ki = 1.02 uM GPQ C10 H13 Cl N2 O7 C1=C(C(=O)....
57 3GPB Kd = 9.5 mM G1P C6 H13 O9 P C([C@@H]1[....
58 2QRG Ki = 6.6 uM M07 C15 H19 N O7 COc1ccc(cc....
59 3L7B Ki = 4.01 mM DKZ C10 H14 F N3 O5 C1=CN(C(=O....
60 3AMV Ki = 10.8 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
61 2PRJ Ki = 32 uM NBG C8 H15 N O6 CC(=O)N[C@....
62 1C8L ic50 = 6.9 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
63 1XC7 Ki = 5.1 mM GL6 C8 H18 N O8 P COP(=O)(N[....
64 3MSC ic50 = 484.2 uM 24S C14 H18 N4 O7 S c1ccc(c(c1....
65 1FU7 - CR1 C8 H15 N O7 COC(=O)N[C....
66 4MRA ic50 = 34.8 uM QUE C15 H10 O7 c1cc(c(cc1....
67 5LRC Ki = 7 uM 73E C14 H17 N3 O5 c1ccc(cc1)....
68 2G9R ic50 = 0.84 uM G27 C15 H23 N O3 c1ccc(cc1)....
69 1FTW - GL5 C8 H12 N2 O8 C([C@@H]1[....
70 4MIC Ki = 4.98 uM 26Y C18 H25 N O6 CC(C)c1ccc....
71 1Z62 Ki = 16 uM IAA C18 H13 N3 O4 C1C=CC=C2C....
72 2SKD - IMP C10 H13 N4 O8 P c1nc2c(n1[....
73 5GPB - GPM C7 H15 O8 P C([C@@H]1[....
74 2G9V Ki = 5.2 uM IFM C6 H13 N O3 C1[C@@H]([....
75 3MT7 ic50 = 93.2 uM 16O C14 H18 Br N3 O5 S c1cc(ccc1/....
76 2QRQ Ki = 7.9 uM S13 C15 H21 N O6 Cc1ccc(cc1....
77 5LRF Ki = 0.41 uM KS3 C18 H19 N3 O5 c1ccc2cc(c....
78 1A8I Ki = 3 uM GLS C8 H12 N2 O7 C([C@@H]1[....
79 8GPB Kd = 250 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
80 3SYM Ki = 27.1 uM GP0 C11 H15 F N2 O8 C1=C(C(=O)....
81 1GG8 Ki = 1 mM GLG C7 H13 N O6 C([C@@H]1[....
82 3T3G Ki = 3.27 uM GPU C10 H13 Br N2 O7 C1=C(C(=O)....
83 5LRD Ki = 1.7 uM KS2 C15 H19 N3 O5 Cc1ccc(cc1....
84 3NP9 ic50 = 39.8 uM Z2T C13 H17 Cl O7 COc1cc(c(c....
85 1Z8D - AMP C10 H14 N5 O7 P c1nc(c2c(n....
86 3G2L Ki = 135.9 uM LEW C18 H19 N3 O5 c1ccc2c(c1....
87 4MI9 Ki = 376.87 uM 26W C18 H27 N O6 CCc1ccc(cc....
88 3G2J - 9GP C8 H15 N O7 C([C@@H]1[....
89 1P4J Ki = 0.88 mM CBF C7 H13 N O7 C([C@@H]1[....
90 1GGN Ki = 3.1 uM GLS C8 H12 N2 O7 C([C@@H]1[....
91 3L7A Ki = 46.42 uM DKY C17 H18 F N3 O6 c1ccc(cc1)....
92 1KTI Ki = 370 uM AZC C9 H16 N2 O7 CC(=O)NC(=....
93 2GPB Ki = 2 mM GLC C6 H12 O6 C([C@@H]1[....
94 2F3P Ki = 0.71 mM 4GP C8 H13 N O8 C([C@@H]1[....
95 1LWN - GLC C6 H12 O6 C([C@@H]1[....
96 1P29 - GLC GLC GLC GLC GLC n/a n/a
97 1XKX Ki = 8.6 uM IMK C14 H18 N2 O5 Cc1ccc2c(c....
98 2SKE - IMP C10 H13 N4 O8 P c1nc2c(n1[....
99 1FS4 - CRA C9 H16 N2 O8 COC(=O)N[C....
100 1GFZ Ki ~ 0.15 mM CFF C8 H10 N4 O2 Cn1cnc2c1C....
101 3S0J ic50 = 169.9 uM Z15 C12 H15 Cl O7 c1c(c(cc(c....
102 1WV1 ic50 = 2.8 uM BN5 C20 H20 Cl2 N2 O5 Cc1c(cccc1....
103 2F3S Ki = 0.92 mM 7GP C10 H17 N O8 CCOC(=O)C(....
104 3T3D Ki = 12.39 uM CJB C10 H14 N2 O7 C1=CN(C(=O....
105 1K08 Ki = 4.6 uM BZD C14 H18 N2 O7 c1ccc(cc1)....
106 5JTT Ki = 0.28 uM 6MY C15 H18 N2 O5 c1ccc(cc1)....
107 3G2H Ki = 151.3 uM KOT C14 H17 N3 O5 c1ccc(cc1)....
108 1C8K ic50 = 1 uM CPB C21 H20 Cl N O5 C[N@]1CC[C....
109 3MTA ic50 = 50.4 uM 22O C14 H18 Br N3 O5 S c1cc(cc(c1....
110 2QN1 - 0AS C30 H48 O5 C[C@@H]1CC....
111 3MRV ic50 = 180 uM 16F C14 H19 N3 O6 S c1cc(cc(c1....
112 2PYD Ki = 1.7 mM GLC C6 H12 O6 C([C@@H]1[....
113 1P4H Ki = 0.31 mM CR6 C9 H16 N2 O7 CC(=O)N[C@....
114 4GPB - GFP C6 H12 F O8 P C([C@@H]1[....
115 1FU8 - CR6 C9 H16 N2 O7 CC(=O)N[C@....
116 2SKC - GLC C6 H12 O6 C([C@@H]1[....
117 3MT8 ic50 = 28.3 uM 17T C14 H18 Cl N3 O5 S c1cc(ccc1/....
118 1LWO - GLC C6 H12 O6 C([C@@H]1[....
119 1K06 Ki = 4.6 uM BZD C14 H18 N2 O7 c1ccc(cc1)....
120 4YI3 Ki = 4.95 uM 4D0 C22 H26 N2 O7 c1ccc(cc1)....
121 5JTU Ki = 0.031 uM 6NE C19 H20 N2 O5 c1ccc2cc(c....
122 4MHS Ki = 5.14 uM 26Q C21 H23 N O6 c1ccc(cc1)....
123 1XL1 Ki = 76 uM TH1 C14 H17 N O5 S Cc1ccc2c(c....
124 1H5U ic50 = 178 nM CHI C23 H23 Cl F N3 O3 c1cc(ccc1C....
125 2QRP Ki = 0.63 uM S06 C18 H21 N O6 c1ccc2cc(c....
126 3NPA ic50 = 136.4 uM Z57 C12 H15 Br O7 c1c(c(cc(c....
127 1P2G Ki = 7.4 mM GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
128 4Z5X Ki = 1730 uM GDE C7 H6 O5 c1c(cc(c(c....
129 4YI5 Ki = 2.53 uM 4D1 C19 H26 N2 O7 CC(C)c1ccc....
130 1NOJ Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
131 2F3U Ki = 1.41 mM 8GP C11 H18 N2 O7 C1CC1NC(=O....
132 1UZU Ki = 13.8 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
133 4CTO Ki = 9 uM M7C C15 H16 N2 O7 S c1ccc(cc1)....
134 3G2K Ki = 16.1 uM SKY C18 H19 N3 O5 c1ccc2cc(c....
135 1Z6P ic50 = 0.9 uM 194 C21 H14 N2 O8 c1ccc(c(c1....
136 2PYI Ki = 0.18 mM DL8 C16 H20 N4 O6 c1ccc(cc1)....
137 3MRX ic50 = 406.5 uM 17S C15 H21 N3 O6 S COc1ccc(cc....
138 2IEG ic50 = 0.135 uM FRY C18 H15 Cl N4 O3 S c1ccc2c(c1....
139 2G9Q Ki = 342 nM 1AB C5 H11 N O3 C1[C@H]([C....
140 3MTB ic50 = 23.2 uM 23V C14 H18 Cl N3 O5 S c1cc(cc(c1....
141 2OFF Ki = 0.46 uM OFF C23 H20 O10 c1cc(ccc1C....
142 1P2D - GLC GLC n/a n/a
143 1HLF Ki = 2.3 uM GL4 C8 H12 N2 O6 S C([C@@H]1[....
144 3MS2 ic50 = 192.4 uM 18S C15 H21 N3 O5 S Cc1ccc(cc1....
145 2AV6 - BGC GLC GLC GLC GLC n/a n/a
146 1L6I - GLC GLC GLC GLC GLC n/a n/a
147 1L5W - GLC GLC GLC GLC n/a n/a
148 2AW3 - BGC GLC GLC GLC GLC n/a n/a
149 1QM5 Ki = 1.5 uM GLC GLC GLC PO4 SGC GLC n/a n/a
150 1L5V - G1P C6 H13 O9 P C([C@@H]1[....
151 2AZD - BGC GLC GLC GLC n/a n/a
152 1L5R ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
153 1EM6 ic50 = 6 nM CP4 C24 H24 Cl2 N4 O4 c1cc2c(cc1....
154 1L5Q ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
155 1EXV ic50 = 45 nM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
156 1L7X ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
157 3DDS ic50 = 506 nM 26B C29 H35 N3 O5 Cc1cc(c(c(....
158 1FC0 - NBG C8 H15 N O6 CC(=O)N[C@....
159 3CEM Kd = 24 nM AVD C23 H12 Cl2 F2 N2 O5 c1ccc(c(c1....
160 2ATI ic50 = 23 nM IHU C15 H12 Cl F N2 O4 COc1ccc(cc....
161 1L5S ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
162 1FA9 - GLC C6 H12 O6 C([C@@H]1[....
163 1XOI ic50 = 0.057 uM 288 C18 H24 Cl N3 O3 c1cc2c(cc1....
164 3DDW ic50 = 1067 nM 055 C27 H22 Cl N3 O4 Cc1cccc(c1....
165 2ZB2 ic50 = 0.9 uM A46 C17 H15 Cl N2 O3 c1cc(ccc1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CP4; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CP4 1 1
2 A46 0.465753 0.724138
3 288 0.45 0.8
4 700 0.413793 0.707692
Ligand no: 2; Ligand: NBG; Similar ligands found: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 NBG 1 1
2 AZC 0.681818 0.833333
3 9GP 0.666667 0.928571
4 CR1 0.651163 0.869565
5 4GP 0.651163 0.906977
6 NTF 0.622222 0.847826
7 6GP 0.622222 0.888889
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 HSQ 0.5 0.951219
13 NAG 0.5 0.951219
14 NGA 0.5 0.951219
15 A2G 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
20 233 0.459016 0.727273
21 26R 0.451613 0.869565
22 MAG 0.45098 0.909091
23 2F8 0.45098 0.909091
24 SNG 0.45098 0.909091
25 26W 0.444444 0.833333
26 26Y 0.444444 0.869565
27 GL6 0.44 0.722222
28 25E 0.428571 0.633333
29 26Q 0.424242 0.847826
30 26M 0.424242 0.795918
31 BWG 0.423729 0.714286
32 26V 0.422535 0.75
33 NG1 0.418182 0.722222
34 GN1 0.418182 0.722222
35 GDL 0.411765 0.906977
36 4D1 0.411765 0.754717
37 26O 0.409091 0.622951
38 GAL NDG 0.4 0.888889
39 GAL A2G 0.4 0.888889
40 A2G GAL 0.4 0.888889
41 NLC 0.4 0.888889
42 GAL NGA 0.4 0.888889
43 4D0 0.4 0.709091
44 NDG GAL 0.4 0.888889
45 GAL MGC 0.4 0.851064
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EM6; Ligand: NBG; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1EM6; Ligand: NBG; Similar sites found: 57
This union binding pocket(no: 2) in the query (biounit: 1em6.bio1) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3A1I UNU 0.03386 0.41199 1.15163
2 2WTX VDO 0.0000177 0.4488 2.32068
3 2WTX UDP 0.00004011 0.43255 2.32068
4 4X7R UDP 0.00001658 0.55246 2.43408
5 4X7R 3YW 0.000004347 0.54646 2.43408
6 4X7R NTO 0.00119 0.42391 2.43408
7 1XV5 UDP 0.01283 0.42302 2.49377
8 1D8C GLV 0.03623 0.4215 2.62794
9 5HTX ADP 0.0463 0.40473 2.73349
10 1YKD CMP 0.03173 0.40058 3.26633
11 4PQG NAG 0.0001042 0.55059 3.5225
12 4PQG UDP 0.0007723 0.46983 3.5225
13 2PHN GDP 0.01527 0.40169 3.54331
14 5XCZ GLC BGC 0.01547 0.43412 3.63128
15 2QZS GLC 0.0000005365 0.48785 3.91753
16 2QZS ADP 0.0000005365 0.48785 3.91753
17 2QZS 250 0.0000005365 0.48785 3.91753
18 2YIV YIV 0.02836 0.41567 3.96341
19 2ZE3 AKG 0.02797 0.42471 4
20 2W5P CL8 0.03673 0.41934 4.02685
21 4MN7 SME 0.0377 0.4095 4.02685
22 2WD7 VGD 0.0105 0.44599 4.2503
23 3TDC 0EU 0.007589 0.42297 4.46194
24 3LKF PC 0.04827 0.42753 4.68227
25 1WNB BTL 0.01001 0.40628 4.84848
26 2F2G HMH 0.04018 0.40852 4.97738
27 2IW1 U2F 0.000009363 0.52781 5.08021
28 1TL2 NDG 0.03142 0.42145 5.08475
29 2XA2 UPG 0.00491 0.42946 5.28846
30 3G2Y GF4 0.03721 0.41388 5.32319
31 4F97 VDO 0.0009828 0.44398 5.4326
32 2W14 WR2 0.03061 0.40746 5.44554
33 3JQA DX4 0.005064 0.46589 5.55556
34 3KU0 ADE 0.03734 0.41658 6.13932
35 1KSK URA 0.02444 0.43718 6.41026
36 3N8K D1X 0.04994 0.40297 6.97674
37 1RZU ADP 0.006746 0.44894 7.83505
38 1QVJ RP5 0.04808 0.41222 7.87671
39 3NB0 G6P 0.002694 0.47491 8
40 3FRQ ERY 0.01994 0.40175 8.71795
41 2H88 TEO 0.04707 0.40786 8.73786
42 3LLZ GAL NGA 0.01736 0.43513 9.02256
43 1UGY GLA BGC 0.01491 0.43126 9.02256
44 1UGY GLA GLC 0.01848 0.42189 9.02256
45 3OKP GDD 0.005784 0.44394 9.39086
46 4XSU GLC 0.00001516 0.42157 9.53608
47 4XSU UDP 0.0000239 0.41498 9.53608
48 1YP1 LYS ASN LEU 0.03548 0.4185 10.396
49 2WOR 2AN 0.03289 0.42355 11
50 1FUT 2GP 0.01536 0.44075 11.3208
51 3BEO UDP 0.03025 0.40458 13.3333
52 4QC6 30N 0.01733 0.40185 13.9665
53 1TMX HGX 0.01944 0.40226 13.9932
54 1ID0 ANP 0.04073 0.40433 14.4737
55 3ZC7 ATP 0.04168 0.40064 15.873
56 5TVF CGQ 0.04049 0.40446 18.8235
57 5C2N NAG 0.04763 0.41246 25
Pocket No.: 3; Query (leader) PDB : 1EM6; Ligand: CP4; Similar sites found: 58
This union binding pocket(no: 3) in the query (biounit: 1em6.bio1) has 88 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RKK GLC GLC GLC GLC GLC GLC 0.02945 0.43444 1.50602
2 1UOU CMU 0.02232 0.44105 1.68776
3 2X5W K2B 0.0377 0.40567 1.81818
4 1NF8 BOG 0.01643 0.46425 1.93237
5 2PNC CLU 0.0422 0.44135 2.14477
6 4RM0 FUC NDG GAL 0.01586 0.46771 2.21519
7 1I0B PEL 0.01242 0.4525 3.01205
8 3G58 988 0.008271 0.47271 3.14961
9 3NEM AMO 0.04026 0.40433 3.19635
10 1XZC PMB 0.002197 0.52187 3.27103
11 3U3U EAH 0.02021 0.4339 3.43348
12 4MGA 27L 0.0142 0.46622 3.52941
13 2VDF OCT 0.03088 0.41426 3.55731
14 4DSU BZI 0.03098 0.44642 3.7037
15 3B99 U51 0.04183 0.42921 3.78947
16 2B96 ANN 0.03221 0.41815 4.06504
17 3W9F I3P 0.01806 0.4575 4.23077
18 3TDC 0EU 0.0006252 0.54147 4.46194
19 2HHP FLC 0.01831 0.40868 4.5283
20 4FFG LBS 0.01868 0.44405 5.4878
21 3O01 DXC 0.003802 0.49631 5.51948
22 2D6M LBT 0.01123 0.48528 5.66038
23 4I90 CHT 0.03417 0.44516 5.94059
24 2VGD XYP XYP XYP FX3 0.04522 0.42416 5.9633
25 4MTI 2DX 0.02611 0.45226 6.08696
26 1N07 ADP 0.02215 0.43184 6.13497
27 2YMZ LAT 0.008283 0.47893 6.15385
28 3SAO DBH 0.04024 0.42702 6.25
29 1XMY ROL 0.0183 0.45716 6.53266
30 1XMU ROF 0.02732 0.43623 6.53266
31 1XM4 PIL 0.03227 0.43555 6.53266
32 1J78 OLA 0.01909 0.42379 6.55022
33 1A78 TDG 0.02768 0.45067 6.71642
34 3NCQ ATP 0.03718 0.41502 6.72269
35 1Y7P RIP 0.02969 0.4087 6.72646
36 1OW4 2AN 0.03406 0.43423 6.97674
37 5V4R MGT 0.006494 0.50313 7.40741
38 1TV5 N8E 0.03305 0.44147 7.44921
39 3HOK Q80 0.02884 0.43494 8.15451
40 3TAY MN0 0.03257 0.41085 8.58896
41 2WOR 2AN 0.04311 0.44105 11
42 3T4L ZEA 0.01818 0.43933 11.8519
43 1SLT NDG GAL 0.03503 0.44126 11.9403
44 5OCA 9QZ 0.002181 0.52735 12.6984
45 2VWA PTY 0.01604 0.4723 13.8614
46 3KO0 TFP 0.04623 0.43766 13.8614
47 2WZ5 MET 0.03216 0.43823 14.3791
48 2FKW RG1 0.04349 0.40073 15.0943
49 1C1L GAL BGC 0.03444 0.44874 16.7883
50 5DG2 GAL GLC 0.007271 0.48469 17.037
51 4JZB IPE 0.02724 0.43968 17.1271
52 4JZX IPE 0.03073 0.43675 17.1271
53 1U9L ASN ARG PRO ILE LEU SER LEU 0.03347 0.44523 17.1429
54 1BC5 ACE ASN TRP GLU THR PHE 0.01899 0.45623 19.7026
55 2Y69 CHD 0.02608 0.45448 23.7113
56 3IWD M2T 0.01975 0.45383 24.1935
57 3RET PYR 0.006884 0.46889 30.6931
58 3RET SAL 0.006884 0.46889 30.6931
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