Receptor
PDB id Resolution Class Description Source Keywords
2SKE 2.46 Å EC: 2.4.1.1 PYRIDOXAL PHOSPHORYLASE B IN COMPLEX WITH PHOSPHITE, GLUCOSE INOSINE-5'-MONOPHOSPHATE ORYCTOLAGUS CUNICULUS GLYCOGEN PHOSPHORYLASE GLYCOGEN METABOLISM ALLOSTERIC ENZYPYRIDOXAL PHOSPHATE TRANSFERASE
Ref.: ACTIVATOR ANION BINDING SITE IN PYRIDOXAL PHOSPHORY THE BINDING OF PHOSPHITE, PHOSPHATE, AND FLUOROPHOS THE CRYSTAL. PROTEIN SCI. V. 5 2416 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLC A:998;
Valid;
none;
submit data
180.156 C6 H12 O6 C([C@...
IMP A:930;
Valid;
none;
submit data
348.206 C10 H13 N4 O8 P c1nc2...
PLP A:999;
Invalid;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
PO3 A:997;
Invalid;
none;
submit data
78.972 O3 P [O-][...
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 (156)
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 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 4MI6 Ki = 48.68 uM 26V C20 H29 N O6 c1cc2c(cc1....
19 2QRM Ki = 92.5 uM M09 C14 H18 N2 O8 c1cc(ccc1C....
20 3G2I Ki = 13.7 uM RUG C9 H15 N3 O6 c1c(nnn1[C....
21 1XL0 Ki = 145.2 uM OX2 C9 H14 N2 O6 Cc1nnc(o1)....
22 5LRE - KS3 C18 H19 N3 O5 c1ccc2cc(c....
23 1GPY Kd ~ 25 uM G6P C6 H13 O9 P C([C@@H]1[....
24 2GJ4 ic50 = 319 nM 2TH C16 H13 Cl N2 O2 S c1ccc2c(c1....
25 2GPA - GLC C6 H12 O6 C([C@@H]1[....
26 1P4G Ki = 1.8 mM CGF C7 H14 N4 O6 C([C@@H]1[....
27 1Z6Q ic50 = 74 nM 195 C28 H18 N4 O11 c1cc(cc(c1....
28 3NC4 ic50 = 26.6 uM 26O C14 H19 N3 O6 S c1ccc(c(c1....
29 2AMV Ki = 1.6 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
30 3MS4 ic50 = 524.3 uM 21N C15 H18 F3 N3 O5 S c1cc(ccc1/....
31 3L79 Ki = 3.46 mM DKX C10 H13 F N2 O6 C1=CN(C(=O....
32 2QRH Ki = 19.6 uM M08 C14 H17 N O6 c1ccc(cc1)....
33 1WW3 Ki = 75 uM NTF C8 H12 F3 N O6 C([C@@H]1[....
34 3MTD ic50 = 340.5 uM 25E C14 H19 N3 O6 S c1cc(ccc1/....
35 1FU4 - GL9 C10 H15 N3 O8 CC(=O)NN1C....
36 1P2B - GLC GLC GLC GLC GLC n/a n/a
37 2FFR - DL6 C8 H14 N4 O6 C([C@@H]1[....
38 1WUT ic50 = 1.9 uM BN2 C21 H21 Cl3 N2 O5 c1ccc(c(c1....
39 2G9U ic50 = 0.84 uM G27 C15 H23 N O3 c1ccc(cc1)....
40 6F3U Ki = 11.5 uM CNK C18 H19 N3 O5 c1ccc2c(c1....
41 4CTN Ki = 10 uM M8P C19 H18 N2 O7 S c1ccc2cc(c....
42 2GM9 ic50 = 41 nM 3TH C16 H12 Cl N3 O2 S c1ccc2c(c1....
43 1NOI Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
44 4MHO Ki = 8.25 uM 26M C20 H23 N O7 c1ccc(cc1)....
45 3MT9 ic50 = 25.7 uM 18O C14 H18 N4 O7 S c1cc(ccc1/....
46 4CTM Ki = 24 uM MIF C8 H12 N2 O6 S C([C@@H]1[....
47 3SYR Ki = 7.9 uM GPK C10 H13 F N2 O7 C1=C(C(=O)....
48 3G2N - OAK C13 H17 N O6 c1ccc(cc1)....
49 3NP7 ic50 = 140 uM Z15 C12 H15 Cl O7 c1c(c(cc(c....
50 2F3Q Ki = 0.22 mM 6GP C9 H15 N O8 COC(=O)C(=....
51 4YUA Ki = 13.4 uM REF C14 H6 O8 c1c2c-3c(c....
52 4EL0 Ki = 32.4 uM D1K C15 H20 N2 O7 CCCC1=CC2=....
53 2IEI ic50 = 0.121 uM FRX C20 H19 Cl N4 O4 S c1ccc2c(c1....
54 1WW2 Ki = 32 uM NBG C8 H15 N O6 CC(=O)N[C@....
55 4EL5 Ki = 4.7 uM D1M C12 H14 N2 O7 C#CC1=CN(C....
56 4MI3 Ki = 75.29 uM 26R C19 H29 N O6 C[C@H](Cc1....
57 3L7C Ki = 3.67 mM DK4 C10 H12 F2 N2 O6 C1=C(C(=O)....
58 1FTQ - IMP C10 H13 N4 O8 P c1nc2c(n1[....
59 3T3E Ki = 1.02 uM GPQ C10 H13 Cl N2 O7 C1=C(C(=O)....
60 3GPB Kd = 9.5 mM G1P C6 H13 O9 P C([C@@H]1[....
61 2QRG Ki = 6.6 uM M07 C15 H19 N O7 COc1ccc(cc....
62 3L7B Ki = 4.01 mM DKZ C10 H14 F N3 O5 C1=CN(C(=O....
63 3AMV Ki = 10.8 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
64 5OX1 Ki = 1.95 uM B1K C15 H19 N3 O6 COc1ccc(cc....
65 2PRJ Ki = 32 uM NBG C8 H15 N O6 CC(=O)N[C@....
66 1C8L ic50 = 6.9 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
67 1XC7 Ki = 5.1 mM GL6 C8 H18 N O8 P COP(=O)(N[....
68 3MSC ic50 = 484.2 uM 24S C14 H18 N4 O7 S c1ccc(c(c1....
69 1FU7 - CR1 C8 H15 N O7 COC(=O)N[C....
70 4MRA ic50 = 34.8 uM QUE C15 H10 O7 c1cc(c(cc1....
71 5LRC Ki = 7 uM 73E C14 H17 N3 O5 c1ccc(cc1)....
72 2G9R ic50 = 0.84 uM G27 C15 H23 N O3 c1ccc(cc1)....
73 1FTW - GL5 C8 H12 N2 O8 C([C@@H]1[....
74 4MIC Ki = 4.98 uM 26Y C18 H25 N O6 CC(C)c1ccc....
75 1Z62 Ki = 16 uM IAA C18 H13 N3 O4 C1C=CC=C2C....
76 2SKD - IMP C10 H13 N4 O8 P c1nc2c(n1[....
77 5GPB - GPM C7 H15 O8 P C([C@@H]1[....
78 2G9V Ki = 5.2 uM IFM C6 H13 N O3 C1[C@@H]([....
79 3MT7 ic50 = 93.2 uM 16O C14 H18 Br N3 O5 S c1cc(ccc1/....
80 5OWZ Ki = 111 uM B0Z C15 H16 F3 N3 O5 c1cc(ccc1c....
81 2QRQ Ki = 7.9 uM S13 C15 H21 N O6 Cc1ccc(cc1....
82 5LRF Ki = 0.41 uM KS3 C18 H19 N3 O5 c1ccc2cc(c....
83 1A8I Ki = 3 uM GLS C8 H12 N2 O7 C([C@@H]1[....
84 8GPB Kd = 250 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
85 6F3J Ki = 4.42 uM CKQ C21 H21 N3 O7 c1cc(ccc1c....
86 3SYM Ki = 27.1 uM GP0 C11 H15 F N2 O8 C1=C(C(=O)....
87 1GG8 Ki = 1 mM GLG C7 H13 N O6 C([C@@H]1[....
88 3T3G Ki = 3.27 uM GPU C10 H13 Br N2 O7 C1=C(C(=O)....
89 5LRD Ki = 1.7 uM KS2 C15 H19 N3 O5 Cc1ccc(cc1....
90 3NP9 ic50 = 39.8 uM Z2T C13 H17 Cl O7 COc1cc(c(c....
91 1Z8D - AMP C10 H14 N5 O7 P c1nc(c2c(n....
92 3G2L Ki = 135.9 uM LEW C18 H19 N3 O5 c1ccc2c(c1....
93 4MI9 Ki = 376.87 uM 26W C18 H27 N O6 CCc1ccc(cc....
94 3G2J - 9GP C8 H15 N O7 C([C@@H]1[....
95 1P4J Ki = 0.88 mM CBF C7 H13 N O7 C([C@@H]1[....
96 1GGN Ki = 3.1 uM GLS C8 H12 N2 O7 C([C@@H]1[....
97 3L7A Ki = 46.42 uM DKY C17 H18 F N3 O6 c1ccc(cc1)....
98 1KTI Ki = 370 uM AZC C9 H16 N2 O7 CC(=O)NC(=....
99 2GPB Ki = 2 mM GLC C6 H12 O6 C([C@@H]1[....
100 6F3S Ki = 2.38 uM CKW C20 H21 N3 O5 c1ccc(cc1)....
101 2F3P Ki = 0.71 mM 4GP C8 H13 N O8 C([C@@H]1[....
102 5OX3 Ki = 2.9 uM B1N C14 H17 N3 O6 c1cc(ccc1c....
103 1LWN - GLC C6 H12 O6 C([C@@H]1[....
104 1P29 - GLC GLC GLC GLC GLC n/a n/a
105 1XKX Ki = 8.6 uM IMK C14 H18 N2 O5 Cc1ccc2c(c....
106 2SKE - IMP C10 H13 N4 O8 P c1nc2c(n1[....
107 1FS4 - CRA C9 H16 N2 O8 COC(=O)N[C....
108 1GFZ Ki ~ 0.15 mM CFF C8 H10 N4 O2 Cn1cnc2c1C....
109 3S0J ic50 = 169.9 uM Z15 C12 H15 Cl O7 c1c(c(cc(c....
110 1WV1 ic50 = 2.8 uM BN5 C20 H20 Cl2 N2 O5 Cc1c(cccc1....
111 6F3L Ki = 5.05 uM CJW C19 H19 N3 O7 c1cc(cc2c1....
112 2F3S Ki = 0.92 mM 7GP C10 H17 N O8 CCOC(=O)C(....
113 3T3D Ki = 12.39 uM CJB C10 H14 N2 O7 C1=CN(C(=O....
114 1K08 Ki = 4.6 uM BZD C14 H18 N2 O7 c1ccc(cc1)....
115 5JTT Ki = 0.28 uM 6MY C15 H18 N2 O5 c1ccc(cc1)....
116 3G2H Ki = 151.3 uM KOT C14 H17 N3 O5 c1ccc(cc1)....
117 1C8K ic50 = 1 uM CPB C21 H20 Cl N O5 C[N@]1CC[C....
118 3MTA ic50 = 50.4 uM 22O C14 H18 Br N3 O5 S c1cc(cc(c1....
119 2QN1 - 0AS C30 H48 O5 C[C@@H]1CC....
120 5OX0 Ki = 33.5 uM B1H C14 H17 N4 O7 c1cc(ccc1c....
121 3MRV ic50 = 180 uM 16F C14 H19 N3 O6 S c1cc(cc(c1....
122 2PYD Ki = 1.7 mM GLC C6 H12 O6 C([C@@H]1[....
123 1P4H Ki = 0.31 mM CR6 C9 H16 N2 O7 CC(=O)N[C@....
124 4GPB - GFP C6 H12 F O8 P C([C@@H]1[....
125 1FU8 - CR6 C9 H16 N2 O7 CC(=O)N[C@....
126 5MEM Ki = 71 nM 7LS C23 H22 N4 O7 c1ccc2c(c1....
127 2SKC - GLC C6 H12 O6 C([C@@H]1[....
128 3MT8 ic50 = 28.3 uM 17T C14 H18 Cl N3 O5 S c1cc(ccc1/....
129 1LWO - GLC C6 H12 O6 C([C@@H]1[....
130 1K06 Ki = 4.6 uM BZD C14 H18 N2 O7 c1ccc(cc1)....
131 4YI3 Ki = 4.95 uM 4D0 C22 H26 N2 O7 c1ccc(cc1)....
132 5JTU Ki = 0.031 uM 6NE C19 H20 N2 O5 c1ccc2cc(c....
133 4MHS Ki = 5.14 uM 26Q C21 H23 N O6 c1ccc(cc1)....
134 5OX4 Ki = 0.67 uM B1W C14 H18 N4 O5 c1cc(ccc1c....
135 1XL1 Ki = 76 uM TH1 C14 H17 N O5 S Cc1ccc2c(c....
136 1H5U ic50 = 178 nM CHI C23 H23 Cl F N3 O3 c1cc(ccc1C....
137 2QRP Ki = 0.63 uM S06 C18 H21 N O6 c1ccc2cc(c....
138 3NPA ic50 = 136.4 uM Z57 C12 H15 Br O7 c1c(c(cc(c....
139 1P2G Ki = 7.4 mM GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
140 4Z5X Ki = 1730 uM GDE C7 H6 O5 c1c(cc(c(c....
141 4YI5 Ki = 2.53 uM 4D1 C19 H26 N2 O7 CC(C)c1ccc....
142 1NOJ Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
143 2F3U Ki = 1.41 mM 8GP C11 H18 N2 O7 C1CC1NC(=O....
144 1UZU Ki = 13.8 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
145 4CTO Ki = 9 uM M7C C15 H16 N2 O7 S c1ccc(cc1)....
146 3G2K Ki = 16.1 uM SKY C18 H19 N3 O5 c1ccc2cc(c....
147 1Z6P ic50 = 0.9 uM 194 C21 H14 N2 O8 c1ccc(c(c1....
148 2PYI Ki = 0.18 mM DL8 C16 H20 N4 O6 c1ccc(cc1)....
149 3MRX ic50 = 406.5 uM 17S C15 H21 N3 O6 S COc1ccc(cc....
150 2IEG ic50 = 0.135 uM FRY C18 H15 Cl N4 O3 S c1ccc2c(c1....
151 2G9Q Ki = 342 nM 1AB C5 H11 N O3 C1[C@H]([C....
152 3MTB ic50 = 23.2 uM 23V C14 H18 Cl N3 O5 S c1cc(cc(c1....
153 2OFF Ki = 0.46 uM OFF C23 H20 O10 c1cc(ccc1C....
154 1P2D - GLC GLC n/a n/a
155 1HLF Ki = 2.3 uM GL4 C8 H12 N2 O6 S C([C@@H]1[....
156 3MS2 ic50 = 192.4 uM 18S C15 H21 N3 O5 S Cc1ccc(cc1....
70% Homology Family (170)
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 4MI6 Ki = 48.68 uM 26V C20 H29 N O6 c1cc2c(cc1....
19 2QRM Ki = 92.5 uM M09 C14 H18 N2 O8 c1cc(ccc1C....
20 3G2I Ki = 13.7 uM RUG C9 H15 N3 O6 c1c(nnn1[C....
21 1XL0 Ki = 145.2 uM OX2 C9 H14 N2 O6 Cc1nnc(o1)....
22 5LRE - KS3 C18 H19 N3 O5 c1ccc2cc(c....
23 1GPY Kd ~ 25 uM G6P C6 H13 O9 P C([C@@H]1[....
24 2GJ4 ic50 = 319 nM 2TH C16 H13 Cl N2 O2 S c1ccc2c(c1....
25 2GPA - GLC C6 H12 O6 C([C@@H]1[....
26 1P4G Ki = 1.8 mM CGF C7 H14 N4 O6 C([C@@H]1[....
27 1Z6Q ic50 = 74 nM 195 C28 H18 N4 O11 c1cc(cc(c1....
28 3NC4 ic50 = 26.6 uM 26O C14 H19 N3 O6 S c1ccc(c(c1....
29 2AMV Ki = 1.6 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
30 3MS4 ic50 = 524.3 uM 21N C15 H18 F3 N3 O5 S c1cc(ccc1/....
31 3L79 Ki = 3.46 mM DKX C10 H13 F N2 O6 C1=CN(C(=O....
32 2QRH Ki = 19.6 uM M08 C14 H17 N O6 c1ccc(cc1)....
33 1WW3 Ki = 75 uM NTF C8 H12 F3 N O6 C([C@@H]1[....
34 3MTD ic50 = 340.5 uM 25E C14 H19 N3 O6 S c1cc(ccc1/....
35 1FU4 - GL9 C10 H15 N3 O8 CC(=O)NN1C....
36 1P2B - GLC GLC GLC GLC GLC n/a n/a
37 2FFR - DL6 C8 H14 N4 O6 C([C@@H]1[....
38 1WUT ic50 = 1.9 uM BN2 C21 H21 Cl3 N2 O5 c1ccc(c(c1....
39 2G9U ic50 = 0.84 uM G27 C15 H23 N O3 c1ccc(cc1)....
40 6F3U Ki = 11.5 uM CNK C18 H19 N3 O5 c1ccc2c(c1....
41 4CTN Ki = 10 uM M8P C19 H18 N2 O7 S c1ccc2cc(c....
42 2GM9 ic50 = 41 nM 3TH C16 H12 Cl N3 O2 S c1ccc2c(c1....
43 1NOI Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
44 4MHO Ki = 8.25 uM 26M C20 H23 N O7 c1ccc(cc1)....
45 3MT9 ic50 = 25.7 uM 18O C14 H18 N4 O7 S c1cc(ccc1/....
46 4CTM Ki = 24 uM MIF C8 H12 N2 O6 S C([C@@H]1[....
47 3SYR Ki = 7.9 uM GPK C10 H13 F N2 O7 C1=C(C(=O)....
48 3G2N - OAK C13 H17 N O6 c1ccc(cc1)....
49 3NP7 ic50 = 140 uM Z15 C12 H15 Cl O7 c1c(c(cc(c....
50 2F3Q Ki = 0.22 mM 6GP C9 H15 N O8 COC(=O)C(=....
51 4YUA Ki = 13.4 uM REF C14 H6 O8 c1c2c-3c(c....
52 4EL0 Ki = 32.4 uM D1K C15 H20 N2 O7 CCCC1=CC2=....
53 2IEI ic50 = 0.121 uM FRX C20 H19 Cl N4 O4 S c1ccc2c(c1....
54 1WW2 Ki = 32 uM NBG C8 H15 N O6 CC(=O)N[C@....
55 4EL5 Ki = 4.7 uM D1M C12 H14 N2 O7 C#CC1=CN(C....
56 4MI3 Ki = 75.29 uM 26R C19 H29 N O6 C[C@H](Cc1....
57 3L7C Ki = 3.67 mM DK4 C10 H12 F2 N2 O6 C1=C(C(=O)....
58 1FTQ - IMP C10 H13 N4 O8 P c1nc2c(n1[....
59 3T3E Ki = 1.02 uM GPQ C10 H13 Cl N2 O7 C1=C(C(=O)....
60 3GPB Kd = 9.5 mM G1P C6 H13 O9 P C([C@@H]1[....
61 2QRG Ki = 6.6 uM M07 C15 H19 N O7 COc1ccc(cc....
62 3L7B Ki = 4.01 mM DKZ C10 H14 F N3 O5 C1=CN(C(=O....
63 3AMV Ki = 10.8 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
64 5OX1 Ki = 1.95 uM B1K C15 H19 N3 O6 COc1ccc(cc....
65 2PRJ Ki = 32 uM NBG C8 H15 N O6 CC(=O)N[C@....
66 1C8L ic50 = 6.9 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
67 1XC7 Ki = 5.1 mM GL6 C8 H18 N O8 P COP(=O)(N[....
68 3MSC ic50 = 484.2 uM 24S C14 H18 N4 O7 S c1ccc(c(c1....
69 1FU7 - CR1 C8 H15 N O7 COC(=O)N[C....
70 4MRA ic50 = 34.8 uM QUE C15 H10 O7 c1cc(c(cc1....
71 5LRC Ki = 7 uM 73E C14 H17 N3 O5 c1ccc(cc1)....
72 2G9R ic50 = 0.84 uM G27 C15 H23 N O3 c1ccc(cc1)....
73 1FTW - GL5 C8 H12 N2 O8 C([C@@H]1[....
74 4MIC Ki = 4.98 uM 26Y C18 H25 N O6 CC(C)c1ccc....
75 1Z62 Ki = 16 uM IAA C18 H13 N3 O4 C1C=CC=C2C....
76 2SKD - IMP C10 H13 N4 O8 P c1nc2c(n1[....
77 5GPB - GPM C7 H15 O8 P C([C@@H]1[....
78 2G9V Ki = 5.2 uM IFM C6 H13 N O3 C1[C@@H]([....
79 3MT7 ic50 = 93.2 uM 16O C14 H18 Br N3 O5 S c1cc(ccc1/....
80 5OWZ Ki = 111 uM B0Z C15 H16 F3 N3 O5 c1cc(ccc1c....
81 2QRQ Ki = 7.9 uM S13 C15 H21 N O6 Cc1ccc(cc1....
82 5LRF Ki = 0.41 uM KS3 C18 H19 N3 O5 c1ccc2cc(c....
83 1A8I Ki = 3 uM GLS C8 H12 N2 O7 C([C@@H]1[....
84 8GPB Kd = 250 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
85 6F3J Ki = 4.42 uM CKQ C21 H21 N3 O7 c1cc(ccc1c....
86 3SYM Ki = 27.1 uM GP0 C11 H15 F N2 O8 C1=C(C(=O)....
87 1GG8 Ki = 1 mM GLG C7 H13 N O6 C([C@@H]1[....
88 3T3G Ki = 3.27 uM GPU C10 H13 Br N2 O7 C1=C(C(=O)....
89 5LRD Ki = 1.7 uM KS2 C15 H19 N3 O5 Cc1ccc(cc1....
90 3NP9 ic50 = 39.8 uM Z2T C13 H17 Cl O7 COc1cc(c(c....
91 1Z8D - AMP C10 H14 N5 O7 P c1nc(c2c(n....
92 3G2L Ki = 135.9 uM LEW C18 H19 N3 O5 c1ccc2c(c1....
93 4MI9 Ki = 376.87 uM 26W C18 H27 N O6 CCc1ccc(cc....
94 3G2J - 9GP C8 H15 N O7 C([C@@H]1[....
95 1P4J Ki = 0.88 mM CBF C7 H13 N O7 C([C@@H]1[....
96 1GGN Ki = 3.1 uM GLS C8 H12 N2 O7 C([C@@H]1[....
97 3L7A Ki = 46.42 uM DKY C17 H18 F N3 O6 c1ccc(cc1)....
98 1KTI Ki = 370 uM AZC C9 H16 N2 O7 CC(=O)NC(=....
99 2GPB Ki = 2 mM GLC C6 H12 O6 C([C@@H]1[....
100 6F3S Ki = 2.38 uM CKW C20 H21 N3 O5 c1ccc(cc1)....
101 2F3P Ki = 0.71 mM 4GP C8 H13 N O8 C([C@@H]1[....
102 5OX3 Ki = 2.9 uM B1N C14 H17 N3 O6 c1cc(ccc1c....
103 1LWN - GLC C6 H12 O6 C([C@@H]1[....
104 1P29 - GLC GLC GLC GLC GLC n/a n/a
105 1XKX Ki = 8.6 uM IMK C14 H18 N2 O5 Cc1ccc2c(c....
106 2SKE - IMP C10 H13 N4 O8 P c1nc2c(n1[....
107 1FS4 - CRA C9 H16 N2 O8 COC(=O)N[C....
108 1GFZ Ki ~ 0.15 mM CFF C8 H10 N4 O2 Cn1cnc2c1C....
109 3S0J ic50 = 169.9 uM Z15 C12 H15 Cl O7 c1c(c(cc(c....
110 1WV1 ic50 = 2.8 uM BN5 C20 H20 Cl2 N2 O5 Cc1c(cccc1....
111 6F3L Ki = 5.05 uM CJW C19 H19 N3 O7 c1cc(cc2c1....
112 2F3S Ki = 0.92 mM 7GP C10 H17 N O8 CCOC(=O)C(....
113 3T3D Ki = 12.39 uM CJB C10 H14 N2 O7 C1=CN(C(=O....
114 1K08 Ki = 4.6 uM BZD C14 H18 N2 O7 c1ccc(cc1)....
115 5JTT Ki = 0.28 uM 6MY C15 H18 N2 O5 c1ccc(cc1)....
116 3G2H Ki = 151.3 uM KOT C14 H17 N3 O5 c1ccc(cc1)....
117 1C8K ic50 = 1 uM CPB C21 H20 Cl N O5 C[N@]1CC[C....
118 3MTA ic50 = 50.4 uM 22O C14 H18 Br N3 O5 S c1cc(cc(c1....
119 2QN1 - 0AS C30 H48 O5 C[C@@H]1CC....
120 5OX0 Ki = 33.5 uM B1H C14 H17 N4 O7 c1cc(ccc1c....
121 3MRV ic50 = 180 uM 16F C14 H19 N3 O6 S c1cc(cc(c1....
122 2PYD Ki = 1.7 mM GLC C6 H12 O6 C([C@@H]1[....
123 1P4H Ki = 0.31 mM CR6 C9 H16 N2 O7 CC(=O)N[C@....
124 4GPB - GFP C6 H12 F O8 P C([C@@H]1[....
125 1FU8 - CR6 C9 H16 N2 O7 CC(=O)N[C@....
126 5MEM Ki = 71 nM 7LS C23 H22 N4 O7 c1ccc2c(c1....
127 2SKC - GLC C6 H12 O6 C([C@@H]1[....
128 3MT8 ic50 = 28.3 uM 17T C14 H18 Cl N3 O5 S c1cc(ccc1/....
129 1LWO - GLC C6 H12 O6 C([C@@H]1[....
130 1K06 Ki = 4.6 uM BZD C14 H18 N2 O7 c1ccc(cc1)....
131 4YI3 Ki = 4.95 uM 4D0 C22 H26 N2 O7 c1ccc(cc1)....
132 5JTU Ki = 0.031 uM 6NE C19 H20 N2 O5 c1ccc2cc(c....
133 4MHS Ki = 5.14 uM 26Q C21 H23 N O6 c1ccc(cc1)....
134 5OX4 Ki = 0.67 uM B1W C14 H18 N4 O5 c1cc(ccc1c....
135 1XL1 Ki = 76 uM TH1 C14 H17 N O5 S Cc1ccc2c(c....
136 1H5U ic50 = 178 nM CHI C23 H23 Cl F N3 O3 c1cc(ccc1C....
137 2QRP Ki = 0.63 uM S06 C18 H21 N O6 c1ccc2cc(c....
138 3NPA ic50 = 136.4 uM Z57 C12 H15 Br O7 c1c(c(cc(c....
139 1P2G Ki = 7.4 mM GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
140 4Z5X Ki = 1730 uM GDE C7 H6 O5 c1c(cc(c(c....
141 4YI5 Ki = 2.53 uM 4D1 C19 H26 N2 O7 CC(C)c1ccc....
142 1NOJ Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
143 2F3U Ki = 1.41 mM 8GP C11 H18 N2 O7 C1CC1NC(=O....
144 1UZU Ki = 13.8 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
145 4CTO Ki = 9 uM M7C C15 H16 N2 O7 S c1ccc(cc1)....
146 3G2K Ki = 16.1 uM SKY C18 H19 N3 O5 c1ccc2cc(c....
147 1Z6P ic50 = 0.9 uM 194 C21 H14 N2 O8 c1ccc(c(c1....
148 2PYI Ki = 0.18 mM DL8 C16 H20 N4 O6 c1ccc(cc1)....
149 3MRX ic50 = 406.5 uM 17S C15 H21 N3 O6 S COc1ccc(cc....
150 2IEG ic50 = 0.135 uM FRY C18 H15 Cl N4 O3 S c1ccc2c(c1....
151 2G9Q Ki = 342 nM 1AB C5 H11 N O3 C1[C@H]([C....
152 3MTB ic50 = 23.2 uM 23V C14 H18 Cl N3 O5 S c1cc(cc(c1....
153 2OFF Ki = 0.46 uM OFF C23 H20 O10 c1cc(ccc1C....
154 1P2D - GLC GLC n/a n/a
155 1HLF Ki = 2.3 uM GL4 C8 H12 N2 O6 S C([C@@H]1[....
156 3MS2 ic50 = 192.4 uM 18S C15 H21 N3 O5 S Cc1ccc(cc1....
157 1L5R ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
158 1EM6 ic50 = 6 nM CP4 C24 H24 Cl2 N4 O4 c1cc2c(cc1....
159 1L5Q ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
160 1EXV ic50 = 45 nM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
161 1L7X ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
162 3DDS ic50 = 506 nM 26B C29 H35 N3 O5 Cc1cc(c(c(....
163 1FC0 - NBG C8 H15 N O6 CC(=O)N[C@....
164 3CEM Kd = 24 nM AVD C23 H12 Cl2 F2 N2 O5 c1ccc(c(c1....
165 2ATI ic50 = 23 nM IHU C15 H12 Cl F N2 O4 COc1ccc(cc....
166 1L5S ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
167 1FA9 - GLC C6 H12 O6 C([C@@H]1[....
168 1XOI ic50 = 0.057 uM 288 C18 H24 Cl N3 O3 c1cc2c(cc1....
169 3DDW ic50 = 1067 nM 055 C27 H22 Cl N3 O4 Cc1cccc(c1....
170 2ZB2 ic50 = 0.9 uM A46 C17 H15 Cl N2 O3 c1cc(ccc1[....
50% Homology Family (177)
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 4MI6 Ki = 48.68 uM 26V C20 H29 N O6 c1cc2c(cc1....
19 2QRM Ki = 92.5 uM M09 C14 H18 N2 O8 c1cc(ccc1C....
20 3G2I Ki = 13.7 uM RUG C9 H15 N3 O6 c1c(nnn1[C....
21 1XL0 Ki = 145.2 uM OX2 C9 H14 N2 O6 Cc1nnc(o1)....
22 5LRE - KS3 C18 H19 N3 O5 c1ccc2cc(c....
23 1GPY Kd ~ 25 uM G6P C6 H13 O9 P C([C@@H]1[....
24 2GJ4 ic50 = 319 nM 2TH C16 H13 Cl N2 O2 S c1ccc2c(c1....
25 2GPA - GLC C6 H12 O6 C([C@@H]1[....
26 1P4G Ki = 1.8 mM CGF C7 H14 N4 O6 C([C@@H]1[....
27 1Z6Q ic50 = 74 nM 195 C28 H18 N4 O11 c1cc(cc(c1....
28 3NC4 ic50 = 26.6 uM 26O C14 H19 N3 O6 S c1ccc(c(c1....
29 2AMV Ki = 1.6 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
30 3MS4 ic50 = 524.3 uM 21N C15 H18 F3 N3 O5 S c1cc(ccc1/....
31 3L79 Ki = 3.46 mM DKX C10 H13 F N2 O6 C1=CN(C(=O....
32 2QRH Ki = 19.6 uM M08 C14 H17 N O6 c1ccc(cc1)....
33 1WW3 Ki = 75 uM NTF C8 H12 F3 N O6 C([C@@H]1[....
34 3MTD ic50 = 340.5 uM 25E C14 H19 N3 O6 S c1cc(ccc1/....
35 1FU4 - GL9 C10 H15 N3 O8 CC(=O)NN1C....
36 1P2B - GLC GLC GLC GLC GLC n/a n/a
37 2FFR - DL6 C8 H14 N4 O6 C([C@@H]1[....
38 1WUT ic50 = 1.9 uM BN2 C21 H21 Cl3 N2 O5 c1ccc(c(c1....
39 2G9U ic50 = 0.84 uM G27 C15 H23 N O3 c1ccc(cc1)....
40 6F3U Ki = 11.5 uM CNK C18 H19 N3 O5 c1ccc2c(c1....
41 4CTN Ki = 10 uM M8P C19 H18 N2 O7 S c1ccc2cc(c....
42 2GM9 ic50 = 41 nM 3TH C16 H12 Cl N3 O2 S c1ccc2c(c1....
43 1NOI Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
44 4MHO Ki = 8.25 uM 26M C20 H23 N O7 c1ccc(cc1)....
45 3MT9 ic50 = 25.7 uM 18O C14 H18 N4 O7 S c1cc(ccc1/....
46 4CTM Ki = 24 uM MIF C8 H12 N2 O6 S C([C@@H]1[....
47 3SYR Ki = 7.9 uM GPK C10 H13 F N2 O7 C1=C(C(=O)....
48 3G2N - OAK C13 H17 N O6 c1ccc(cc1)....
49 3NP7 ic50 = 140 uM Z15 C12 H15 Cl O7 c1c(c(cc(c....
50 2F3Q Ki = 0.22 mM 6GP C9 H15 N O8 COC(=O)C(=....
51 4YUA Ki = 13.4 uM REF C14 H6 O8 c1c2c-3c(c....
52 4EL0 Ki = 32.4 uM D1K C15 H20 N2 O7 CCCC1=CC2=....
53 2IEI ic50 = 0.121 uM FRX C20 H19 Cl N4 O4 S c1ccc2c(c1....
54 1WW2 Ki = 32 uM NBG C8 H15 N O6 CC(=O)N[C@....
55 4EL5 Ki = 4.7 uM D1M C12 H14 N2 O7 C#CC1=CN(C....
56 4MI3 Ki = 75.29 uM 26R C19 H29 N O6 C[C@H](Cc1....
57 3L7C Ki = 3.67 mM DK4 C10 H12 F2 N2 O6 C1=C(C(=O)....
58 1FTQ - IMP C10 H13 N4 O8 P c1nc2c(n1[....
59 3T3E Ki = 1.02 uM GPQ C10 H13 Cl N2 O7 C1=C(C(=O)....
60 3GPB Kd = 9.5 mM G1P C6 H13 O9 P C([C@@H]1[....
61 2QRG Ki = 6.6 uM M07 C15 H19 N O7 COc1ccc(cc....
62 3L7B Ki = 4.01 mM DKZ C10 H14 F N3 O5 C1=CN(C(=O....
63 3AMV Ki = 10.8 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
64 5OX1 Ki = 1.95 uM B1K C15 H19 N3 O6 COc1ccc(cc....
65 2PRJ Ki = 32 uM NBG C8 H15 N O6 CC(=O)N[C@....
66 1C8L ic50 = 6.9 nM BIN C20 H21 Cl N O6 CC[n+]1c(c....
67 1XC7 Ki = 5.1 mM GL6 C8 H18 N O8 P COP(=O)(N[....
68 3MSC ic50 = 484.2 uM 24S C14 H18 N4 O7 S c1ccc(c(c1....
69 1FU7 - CR1 C8 H15 N O7 COC(=O)N[C....
70 4MRA ic50 = 34.8 uM QUE C15 H10 O7 c1cc(c(cc1....
71 5LRC Ki = 7 uM 73E C14 H17 N3 O5 c1ccc(cc1)....
72 2G9R ic50 = 0.84 uM G27 C15 H23 N O3 c1ccc(cc1)....
73 1FTW - GL5 C8 H12 N2 O8 C([C@@H]1[....
74 4MIC Ki = 4.98 uM 26Y C18 H25 N O6 CC(C)c1ccc....
75 1Z62 Ki = 16 uM IAA C18 H13 N3 O4 C1C=CC=C2C....
76 2SKD - IMP C10 H13 N4 O8 P c1nc2c(n1[....
77 5GPB - GPM C7 H15 O8 P C([C@@H]1[....
78 2G9V Ki = 5.2 uM IFM C6 H13 N O3 C1[C@@H]([....
79 3MT7 ic50 = 93.2 uM 16O C14 H18 Br N3 O5 S c1cc(ccc1/....
80 5OWZ Ki = 111 uM B0Z C15 H16 F3 N3 O5 c1cc(ccc1c....
81 2QRQ Ki = 7.9 uM S13 C15 H21 N O6 Cc1ccc(cc1....
82 5LRF Ki = 0.41 uM KS3 C18 H19 N3 O5 c1ccc2cc(c....
83 1A8I Ki = 3 uM GLS C8 H12 N2 O7 C([C@@H]1[....
84 8GPB Kd = 250 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
85 6F3J Ki = 4.42 uM CKQ C21 H21 N3 O7 c1cc(ccc1c....
86 3SYM Ki = 27.1 uM GP0 C11 H15 F N2 O8 C1=C(C(=O)....
87 1GG8 Ki = 1 mM GLG C7 H13 N O6 C([C@@H]1[....
88 3T3G Ki = 3.27 uM GPU C10 H13 Br N2 O7 C1=C(C(=O)....
89 5LRD Ki = 1.7 uM KS2 C15 H19 N3 O5 Cc1ccc(cc1....
90 3NP9 ic50 = 39.8 uM Z2T C13 H17 Cl O7 COc1cc(c(c....
91 1Z8D - AMP C10 H14 N5 O7 P c1nc(c2c(n....
92 3G2L Ki = 135.9 uM LEW C18 H19 N3 O5 c1ccc2c(c1....
93 4MI9 Ki = 376.87 uM 26W C18 H27 N O6 CCc1ccc(cc....
94 3G2J - 9GP C8 H15 N O7 C([C@@H]1[....
95 1P4J Ki = 0.88 mM CBF C7 H13 N O7 C([C@@H]1[....
96 1GGN Ki = 3.1 uM GLS C8 H12 N2 O7 C([C@@H]1[....
97 3L7A Ki = 46.42 uM DKY C17 H18 F N3 O6 c1ccc(cc1)....
98 1KTI Ki = 370 uM AZC C9 H16 N2 O7 CC(=O)NC(=....
99 2GPB Ki = 2 mM GLC C6 H12 O6 C([C@@H]1[....
100 6F3S Ki = 2.38 uM CKW C20 H21 N3 O5 c1ccc(cc1)....
101 2F3P Ki = 0.71 mM 4GP C8 H13 N O8 C([C@@H]1[....
102 5OX3 Ki = 2.9 uM B1N C14 H17 N3 O6 c1cc(ccc1c....
103 1LWN - GLC C6 H12 O6 C([C@@H]1[....
104 1P29 - GLC GLC GLC GLC GLC n/a n/a
105 1XKX Ki = 8.6 uM IMK C14 H18 N2 O5 Cc1ccc2c(c....
106 2SKE - IMP C10 H13 N4 O8 P c1nc2c(n1[....
107 1FS4 - CRA C9 H16 N2 O8 COC(=O)N[C....
108 1GFZ Ki ~ 0.15 mM CFF C8 H10 N4 O2 Cn1cnc2c1C....
109 3S0J ic50 = 169.9 uM Z15 C12 H15 Cl O7 c1c(c(cc(c....
110 1WV1 ic50 = 2.8 uM BN5 C20 H20 Cl2 N2 O5 Cc1c(cccc1....
111 6F3L Ki = 5.05 uM CJW C19 H19 N3 O7 c1cc(cc2c1....
112 2F3S Ki = 0.92 mM 7GP C10 H17 N O8 CCOC(=O)C(....
113 3T3D Ki = 12.39 uM CJB C10 H14 N2 O7 C1=CN(C(=O....
114 1K08 Ki = 4.6 uM BZD C14 H18 N2 O7 c1ccc(cc1)....
115 5JTT Ki = 0.28 uM 6MY C15 H18 N2 O5 c1ccc(cc1)....
116 3G2H Ki = 151.3 uM KOT C14 H17 N3 O5 c1ccc(cc1)....
117 1C8K ic50 = 1 uM CPB C21 H20 Cl N O5 C[N@]1CC[C....
118 3MTA ic50 = 50.4 uM 22O C14 H18 Br N3 O5 S c1cc(cc(c1....
119 2QN1 - 0AS C30 H48 O5 C[C@@H]1CC....
120 5OX0 Ki = 33.5 uM B1H C14 H17 N4 O7 c1cc(ccc1c....
121 3MRV ic50 = 180 uM 16F C14 H19 N3 O6 S c1cc(cc(c1....
122 2PYD Ki = 1.7 mM GLC C6 H12 O6 C([C@@H]1[....
123 1P4H Ki = 0.31 mM CR6 C9 H16 N2 O7 CC(=O)N[C@....
124 4GPB - GFP C6 H12 F O8 P C([C@@H]1[....
125 1FU8 - CR6 C9 H16 N2 O7 CC(=O)N[C@....
126 5MEM Ki = 71 nM 7LS C23 H22 N4 O7 c1ccc2c(c1....
127 2SKC - GLC C6 H12 O6 C([C@@H]1[....
128 3MT8 ic50 = 28.3 uM 17T C14 H18 Cl N3 O5 S c1cc(ccc1/....
129 1LWO - GLC C6 H12 O6 C([C@@H]1[....
130 1K06 Ki = 4.6 uM BZD C14 H18 N2 O7 c1ccc(cc1)....
131 4YI3 Ki = 4.95 uM 4D0 C22 H26 N2 O7 c1ccc(cc1)....
132 5JTU Ki = 0.031 uM 6NE C19 H20 N2 O5 c1ccc2cc(c....
133 4MHS Ki = 5.14 uM 26Q C21 H23 N O6 c1ccc(cc1)....
134 5OX4 Ki = 0.67 uM B1W C14 H18 N4 O5 c1cc(ccc1c....
135 1XL1 Ki = 76 uM TH1 C14 H17 N O5 S Cc1ccc2c(c....
136 1H5U ic50 = 178 nM CHI C23 H23 Cl F N3 O3 c1cc(ccc1C....
137 2QRP Ki = 0.63 uM S06 C18 H21 N O6 c1ccc2cc(c....
138 3NPA ic50 = 136.4 uM Z57 C12 H15 Br O7 c1c(c(cc(c....
139 1P2G Ki = 7.4 mM GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
140 4Z5X Ki = 1730 uM GDE C7 H6 O5 c1c(cc(c(c....
141 4YI5 Ki = 2.53 uM 4D1 C19 H26 N2 O7 CC(C)c1ccc....
142 1NOJ Ki = 700 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
143 2F3U Ki = 1.41 mM 8GP C11 H18 N2 O7 C1CC1NC(=O....
144 1UZU Ki = 13.8 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
145 4CTO Ki = 9 uM M7C C15 H16 N2 O7 S c1ccc(cc1)....
146 3G2K Ki = 16.1 uM SKY C18 H19 N3 O5 c1ccc2cc(c....
147 1Z6P ic50 = 0.9 uM 194 C21 H14 N2 O8 c1ccc(c(c1....
148 2PYI Ki = 0.18 mM DL8 C16 H20 N4 O6 c1ccc(cc1)....
149 3MRX ic50 = 406.5 uM 17S C15 H21 N3 O6 S COc1ccc(cc....
150 2IEG ic50 = 0.135 uM FRY C18 H15 Cl N4 O3 S c1ccc2c(c1....
151 2G9Q Ki = 342 nM 1AB C5 H11 N O3 C1[C@H]([C....
152 3MTB ic50 = 23.2 uM 23V C14 H18 Cl N3 O5 S c1cc(cc(c1....
153 2OFF Ki = 0.46 uM OFF C23 H20 O10 c1cc(ccc1C....
154 1P2D - GLC GLC n/a n/a
155 1HLF Ki = 2.3 uM GL4 C8 H12 N2 O6 S C([C@@H]1[....
156 3MS2 ic50 = 192.4 uM 18S C15 H21 N3 O5 S Cc1ccc(cc1....
157 2AV6 - BGC GLC GLC GLC GLC n/a n/a
158 1L6I - GLC GLC GLC GLC GLC n/a n/a
159 1L5W - GLC GLC GLC GLC n/a n/a
160 2AW3 - BGC GLC GLC GLC GLC n/a n/a
161 1QM5 Ki = 1.5 uM GLC GLC GLC PO4 SGC GLC n/a n/a
162 1L5V - G1P C6 H13 O9 P C([C@@H]1[....
163 2AZD - BGC GLC GLC GLC n/a n/a
164 1L5R ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
165 1EM6 ic50 = 6 nM CP4 C24 H24 Cl2 N4 O4 c1cc2c(cc1....
166 1L5Q ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
167 1EXV ic50 = 45 nM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
168 1L7X ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
169 3DDS ic50 = 506 nM 26B C29 H35 N3 O5 Cc1cc(c(c(....
170 1FC0 - NBG C8 H15 N O6 CC(=O)N[C@....
171 3CEM Kd = 24 nM AVD C23 H12 Cl2 F2 N2 O5 c1ccc(c(c1....
172 2ATI ic50 = 23 nM IHU C15 H12 Cl F N2 O4 COc1ccc(cc....
173 1L5S ic50 = 0.145 uM 700 C22 H20 Cl N3 O4 c1ccc(cc1)....
174 1FA9 - GLC C6 H12 O6 C([C@@H]1[....
175 1XOI ic50 = 0.057 uM 288 C18 H24 Cl N3 O3 c1cc2c(cc1....
176 3DDW ic50 = 1067 nM 055 C27 H22 Cl N3 O4 Cc1cccc(c1....
177 2ZB2 ic50 = 0.9 uM A46 C17 H15 Cl N2 O3 c1cc(ccc1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLC; Similar ligands found: 142
No: Ligand ECFP6 Tc MDL keys Tc
1 WOO 1 1
2 GLC 1 1
3 BGC 1 1
4 ALL 1 1
5 BMA 1 1
6 GXL 1 1
7 GIV 1 1
8 GAL 1 1
9 MAN 1 1
10 GLA 1 1
11 Z6J 0.653846 0.866667
12 32O 0.653846 0.866667
13 RIB 0.653846 0.866667
14 FUB 0.653846 0.866667
15 AHR 0.653846 0.866667
16 MLB 0.511628 0.848485
17 GLC GLC 0.511628 0.848485
18 BGC GLC 0.511628 0.848485
19 BGC GLA 0.511628 0.848485
20 GLA BMA 0.511628 0.848485
21 MAN BMA 0.511628 0.848485
22 BMA GLA 0.511628 0.848485
23 GLA BGC 0.511628 0.848485
24 MAN MAN 0.511628 0.848485
25 GLA GLC 0.511628 0.848485
26 BMA MAN 0.511628 0.848485
27 GAL GLC 0.511628 0.848485
28 GAL GAL 0.511628 0.848485
29 LAK 0.511628 0.848485
30 GLC BGC 0.511628 0.848485
31 YDR 0.5 0.8
32 GLC GLC GLC GLC BGC 0.488889 0.848485
33 GLC GLC GLC 0.488889 0.848485
34 MAN MAN MAN 0.488889 0.848485
35 BMA MAN MAN 0.488889 0.848485
36 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
37 EMZ 0.472222 0.794118
38 BG6 0.461538 0.675
39 BGP 0.461538 0.675
40 G6P 0.461538 0.675
41 M6P 0.461538 0.675
42 M6D 0.461538 0.675
43 A6P 0.461538 0.675
44 GAF 0.457143 0.875
45 SHG 0.457143 0.875
46 2FG 0.457143 0.875
47 G2F 0.457143 0.875
48 2H5 0.457143 0.875
49 GCS 0.457143 0.777778
50 1GN 0.457143 0.777778
51 X6X 0.457143 0.777778
52 PA1 0.457143 0.777778
53 95Z 0.457143 0.777778
54 G3F 0.457143 0.875
55 NGR 0.454545 0.848485
56 MAL 0.454545 0.848485
57 MAN GLC 0.454545 0.848485
58 GAL BGC 0.454545 0.848485
59 GLA GLA 0.454545 0.848485
60 BGC BMA 0.454545 0.848485
61 M3M 0.454545 0.848485
62 GLA GAL 0.454545 0.848485
63 MAB 0.454545 0.848485
64 GLC GAL 0.454545 0.848485
65 B2G 0.454545 0.848485
66 LBT 0.454545 0.848485
67 BMA GAL 0.454545 0.848485
68 LAT 0.454545 0.848485
69 BGC GAL 0.454545 0.848485
70 CBI 0.454545 0.848485
71 CBK 0.454545 0.848485
72 N9S 0.454545 0.848485
73 LB2 0.454545 0.848485
74 3MG 0.444444 0.875
75 TCB 0.444444 0.8
76 GLC SGC 0.444444 0.8
77 YIO 0.441176 0.870968
78 2GS 0.432432 0.875
79 2M4 0.431818 0.848485
80 AHR AHR 0.428571 0.764706
81 GLF 0.428571 0.84375
82 FUB AHR 0.428571 0.764706
83 MAN BMA BMA 0.416667 0.848485
84 BMA MAN BMA 0.416667 0.848485
85 CTR 0.416667 0.848485
86 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
87 GLA GAL BGC 0.416667 0.848485
88 CE5 0.416667 0.848485
89 MLR 0.416667 0.848485
90 CE6 0.416667 0.848485
91 MT7 0.416667 0.848485
92 BMA BMA BMA 0.416667 0.848485
93 GLC BGC BGC BGC BGC 0.416667 0.848485
94 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
95 BGC BGC BGC BGC BGC 0.416667 0.848485
96 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
97 BGC GLC GLC 0.416667 0.848485
98 BMA BMA BMA BMA BMA 0.416667 0.848485
99 MAN BMA BMA BMA BMA 0.416667 0.848485
100 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
101 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
102 MAN BMA BMA BMA BMA BMA 0.416667 0.848485
103 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
104 BGC GLC GLC GLC 0.416667 0.848485
105 BGC BGC BGC GLC 0.416667 0.848485
106 CTT 0.416667 0.848485
107 GLA GAL GLC 0.416667 0.848485
108 MTT 0.416667 0.848485
109 GLC BGC BGC BGC 0.416667 0.848485
110 GLC GLC BGC 0.416667 0.848485
111 CEY 0.416667 0.848485
112 B4G 0.416667 0.848485
113 CE8 0.416667 0.848485
114 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
115 GAL FUC 0.416667 0.848485
116 DXI 0.416667 0.848485
117 GLC BGC GLC 0.416667 0.848485
118 CT3 0.416667 0.848485
119 GAL GAL GAL 0.416667 0.848485
120 GLC GLC GLC GLC GLC 0.416667 0.848485
121 BGC BGC BGC BGC 0.416667 0.848485
122 BGC BGC BGC 0.416667 0.848485
123 BGC BGC GLC 0.416667 0.848485
124 CEX 0.416667 0.848485
125 GLC GAL GAL 0.416667 0.848485
126 BGC GLC GLC GLC GLC 0.416667 0.848485
127 GLC BGC BGC 0.416667 0.848485
128 GS1 GLC GS1 0.408163 0.8
129 SGC SGC BGC 0.408163 0.8
130 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
131 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
132 1LL 0.405405 0.771429
133 TDG 0.405405 0.771429
134 TRE 0.405405 0.848485
135 NDG 0.404762 0.7
136 NGA 0.404762 0.7
137 NAG 0.404762 0.7
138 HSQ 0.404762 0.7
139 A2G 0.404762 0.7
140 BM3 0.404762 0.7
141 FUB AHR AHR 0.4 0.764706
142 AHR AHR AHR AHR AHR AHR 0.4 0.764706
Ligand no: 2; Ligand: IMP; Similar ligands found: 76
No: Ligand ECFP6 Tc MDL keys Tc
1 IMP 1 1
2 IDP 0.824324 0.986111
3 R7I 0.759494 0.958904
4 R5I 0.759494 0.958904
5 NOS 0.724638 0.835616
6 5GP 0.609756 0.972603
7 G 0.609756 0.972603
8 DI 0.578313 0.92
9 SIB 0.549451 0.772152
10 93A 0.523256 0.841463
11 GDP 0.505495 0.959459
12 GP3 0.494505 0.934211
13 C2R 0.493827 0.891892
14 GTP 0.489362 0.959459
15 GP2 0.48913 0.922078
16 GNH 0.483871 0.946667
17 G2P 0.479167 0.922078
18 AMZ 0.47561 0.90411
19 SNI 0.475 0.8
20 GMV 0.473684 0.934211
21 GAV 0.469388 0.922078
22 GCP 0.46875 0.934211
23 G1R 0.46875 0.946667
24 AIR 0.468354 0.888889
25 PRT 0.466019 0.972222
26 NIA 0.464286 0.835443
27 9GM 0.463918 0.934211
28 GNP 0.463918 0.934211
29 GSP 0.463918 0.910256
30 AMP 0.458824 0.90411
31 1RB 0.458824 0.847222
32 A 0.458824 0.90411
33 ALF 5GP 0.458333 0.875
34 6SW 0.456522 0.930556
35 RBZ 0.453488 0.837838
36 GPG 0.45098 0.922078
37 7RP 0.448276 0.888889
38 GKE 0.447619 0.922078
39 GDC 0.447619 0.922078
40 GDD 0.447619 0.922078
41 RMB 0.443182 0.835616
42 AAM 0.443182 0.90411
43 P2P 0.443182 0.864865
44 IMO 0.443182 0.890411
45 7RA 0.443182 0.891892
46 FAI 0.443182 0.90411
47 JLN 0.443182 0.90411
48 G2R 0.441176 0.922078
49 G7M 0.43956 0.934211
50 XMP 0.438202 0.932432
51 IRN 0.435897 0.830986
52 Y9Z 0.433962 0.865854
53 71V 0.433333 0.825
54 PMO 0.433333 0.813333
55 GDP AF3 0.431373 0.875
56 ALF GDP 0.431373 0.875
57 GDP ALF 0.431373 0.875
58 JB2 0.431193 0.922078
59 GKD 0.431193 0.922078
60 GFB 0.429907 0.922078
61 GDR 0.429907 0.922078
62 6CK 0.425926 0.898734
63 G3A 0.425926 0.934211
64 YGP 0.424528 0.8875
65 G5P 0.422018 0.934211
66 PGS 0.419355 0.825
67 GTG 0.416667 0.898734
68 RVP 0.416667 0.837838
69 GDX 0.414414 0.934211
70 GUO 0.41 0.931507
71 GMP 0.406977 0.84
72 U2G 0.405172 0.898734
73 2SA 0.40404 0.894737
74 G G 0.40367 0.934211
75 6C6 0.402062 0.846154
76 GPD 0.401786 0.8875
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 71 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 71 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 71 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 71 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 71 residues
No: Leader PDB Ligand Sequence Similarity
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