Receptor
PDB id Resolution Class Description Source Keywords
4WTL 2 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF HCV NS5B GENOTYPE 2A JFH-1 ISOLATE WITH E87Q C223H V321I MUTATIONS IN COMPLEX WITH RNA TEMPLATE 5'-P RIMER 5'-PGG, MN2+, AND UDP SYNTHETIC CONSTRUCT HCV VIRAL NS5B RDRP RESISTANCE MUTATION TEMPLATE PRIMEINITIATION TRANSFERASE-RNA COMPLEX
Ref.: STRUCTURAL BASIS FOR RNA REPLICATION BY THE HEPATIT VIRUS POLYMERASE. SCIENCE V. 347 771 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G G P:1;
Valid;
none;
submit data
691.424 n/a P(=O)...
B3P A:606;
Invalid;
none;
submit data
282.334 C11 H26 N2 O6 C(CNC...
U A C C T:1;
Valid;
Atoms found LESS than expected: % Diff = 0;
submit data
953.558 n/a P(=O)...
PG6 A:605;
Invalid;
none;
submit data
266.331 C12 H26 O6 COCCO...
MN A:601;
A:602;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
CL A:603;
Invalid;
none;
submit data
35.453 Cl [Cl-]
UDP A:604;
Valid;
none;
submit data
404.161 C9 H14 N2 O12 P2 C1=CN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YVZ 2.2 Å NON-ENZYME: TOXIN_VIRAL HEPATITIS C VIRUS RNA POLYMERASE GENOTYPE 2A IN COMPLEX WITH NUCLEOSIDE ANALOGUE INHIBITOR HEPATITIS C VIRUS NS5B POLYMERASE GENOTYPE 2A NON-NUCLEOSIDE INHIBITOR VIRAL
Ref.: CRYSTAL STRUCTURES OF THE RNA DEPENDENT RNA POLYMER GENOTYPE 2A OF HEPATITIS C VIRUS REVEAL TWO CONFORM AND SUGGEST MECHANISMS OF INHIBITION BY NON-NUCLEOS INHIBITORS. J.BIOL.CHEM. V. 280 18202 2005
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 4WTM - C C n/a n/a
2 4WTK - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
3 1YVX ic50 = 8 uM IPC C22 H21 N O3 S Cc1ccc(cc1....
4 1YVZ ic50 = 4.4 uM JPC C21 H17 Cl2 N O3 S CC(C)N(c1c....
5 4WTJ - A U C C n/a n/a
6 4WTL - U A C C n/a n/a
70% Homology Family (119)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 4WTM - C C n/a n/a
2 4WTK - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
3 1YVX ic50 = 8 uM IPC C22 H21 N O3 S Cc1ccc(cc1....
4 1YVZ ic50 = 4.4 uM JPC C21 H17 Cl2 N O3 S CC(C)N(c1c....
5 4WTJ - A U C C n/a n/a
6 4WTL - U A C C n/a n/a
7 4JU6 ic50 = 0.67 uM 1O6 C24 H29 N O4 CC1CCC(CC1....
8 3UDL - KLI C31 H26 F5 N5 O2 CN1CCN(CC1....
9 3CJ5 ic50 = 0.25 uM SX6 C22 H30 Br N3 O4 C[C@H]1C[C....
10 3SKA ic50 = 0.017 uM 053 C21 H15 F3 N4 O3 c1cc2c(cc1....
11 2JC0 ic50 = 20 uM 699 C22 H22 F3 N O5 S CC(C)C[C@]....
12 5PZK - 2N5 C20 H21 F N2 O5 S CC(C)Oc1cc....
13 2GIR ic50 = 140 nM NN3 C22 H27 N O3 S CC1CCC(CC1....
14 3TYV ic50 = 0.008 uM HI3 C25 H20 F3 N3 O4 S Cc1cc2c(cc....
15 3H2L - YAK C23 H23 F N4 O6 S2 CS(=O)(=O)....
16 4IH7 Kd = 5.8 uM 1ER C15 H17 N O CC(C)(C)c1....
17 3CIZ - SX1 C7 H6 Br N O2 c1cc(c(cc1....
18 4J06 ic50 = 4.6 uM 1JG C11 H7 Br Cl N O4 S2 c1cc(c(cc1....
19 3HKY Kd = 2.3 nM IX6 C30 H32 F N3 O6 S Cc1c(nc(o1....
20 3PHE ic50 = 0.016 uM C9A C30 H29 Cl F N3 O5 S CN1CCN(CC1....
21 3CJ2 ic50 = 17 uM SX3 C14 H19 Br N2 O C[C@@H]1C[....
22 4J08 ic50 = 0.22 uM 1JH C20 H17 N O5 S Cc1ccc(cc1....
23 3BSA - 1PD C21 H22 N6 O6 S2 CC(C)CCN1C....
24 3LKH ic50 = 0.8 uM LT6 C23 H29 F N2 O4 CCCCN(C)C(....
25 2D3Z ic50 = 0.2918 uM FIH C18 H14 F N O4 S2 Cc1ccc(cc1....
26 3FQL Kd = 0.071 uM 79Z C22 H23 F N2 O5 S CNC(=O)c1c....
27 3CJ4 ic50 = 1 uM SX5 C18 H23 Br N2 O4 C[C@@H]1C[....
28 4J0A ic50 = 0.31 uM 1JL C20 H17 N O5 S Cc1ccc(cc1....
29 3GYN ic50 = 0.047 uM B42 C24 H34 N4 O6 S2 CC(C)CC[C@....
30 4MKB ic50 = 3 nM 28V C24 H27 N3 O4 S CC(C)(C)c1....
31 4JVQ ic50 = 0.63 uM 1ML C32 H36 N2 O6 CC1CCC(CC1....
32 5PZL - 8XV C23 H21 F N4 O6 S c1cc2c(cc1....
33 2I1R ic50 = 9.7 uM VXR C18 H15 F N6 O2 S CCc1ccc(o1....
34 2D41 ic50 = 0.31 uM SNH C19 H17 N O5 S3 Cc1ccc(c(c....
35 2WCX ic50 = 0.025 uM VGC C20 H21 N O2 S Cn1c2cc(sc....
36 2HWH ic50 = 2 uM RNA C16 H14 N2 O4 S2 Cc1ccc(cc1....
37 3H5U ic50 = 0.003 uM H5U C24 H26 F N3 O6 S2 CC(C)(C)[C....
38 6MVQ - K4M C27 H21 B F2 N4 O4 B(c1ccc(cc....
39 2DXS ic50 = 0.046 uM JTP C27 H30 N2 O4 CC(C)(C(=O....
40 3D5M ic50 < 0.01 uM 4MS C24 H25 Cl F N3 O6 S2 CC(C)(C)[C....
41 2YOJ ic50 = 5 nM 8Y6 C25 H14 F2 N4 O5 c1coc2c1c(....
42 4MIB ic50 = 0.2 nM 28M C25 H32 N4 O4 S CC(C)(C)c1....
43 4JJS - 1M9 C25 H28 F3 N O4 CC1CCC(CC1....
44 2D3U Ki = 0.12 uM CCT C19 H14 N2 O4 S2 Cc1ccccc1S....
45 4JU7 ic50 = 0.67 uM 1O6 C24 H29 N O4 CC1CCC(CC1....
46 3H98 ic50 < 0.005 uM B5P C19 H22 N6 O6 S2 CC(C)CCN1c....
47 4IH5 Kd = 78 uM 12R C11 H10 N6 c1ccc(cc1)....
48 2HWI ic50 = 3 uM VRX C18 H15 F N2 O4 S CCc1ccc(o1....
49 4MKA ic50 = 1 nM 2AY C26 H26 N2 O6 S CC(C)(C)c1....
50 3VQS ic50 = 0.0178 uM JT1 C28 H23 F7 N6 O4 S2 c1cc(ccc1C....
51 2BRK - CMF C27 H30 N2 O4 c1ccc(cc1)....
52 3CDE ic50 < 0.01 uM N3H C21 H23 N5 O6 S3 CC(C)CCN1C....
53 3CJ0 - SX2 C9 H9 Br N2 O3 c1cc(ncc1B....
54 6MVK - K4J C28 H23 B F2 N2 O6 B(c1ccc(cc....
55 3CVK ic50 < 0.01 uM N34 C21 H29 N5 O6 S2 CC(C)(C)CC....
56 4KAI - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
57 4JU3 ic50 = 0.085 uM 1O1 C21 H17 N O7 S Cc1ccc(cc1....
58 4MK9 ic50 = 9 nM 28R C24 H25 N3 O5 S CC(C)(C)c1....
59 4KE5 - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
60 3MF5 ic50 = 0.042 uM HJZ C24 H24 O2 S CC1CCC(CC1....
61 4KB7 - 690 C29 H28 B F N2 O6 S B1(c2ccccc....
62 5PZN - 8XP C27 H25 F N2 O3 CC(C)(C)NC....
63 4JJU - 1MB C21 H12 F5 N3 O2 c1cc(c(nc1....
64 1OS5 Kd = 0.14 uM NH1 C29 H37 N O4 S Cc1cc(c(cc....
65 3CO9 - 3MS C20 H23 N5 O6 S2 CC(C)CCN1C....
66 5CZB ic50 = 0.0257 uM 55W C26 H26 N7 O4 P Cc1ccc(c(c....
67 3CJ3 ic50 = 57 uM SX4 C18 H18 Br Cl N2 O c1ccc(c(c1....
68 3U4R ic50 = 0.039 uM 08F C27 H23 Cl N6 O6 S2 CS(=O)(=O)....
69 3GNW Kd = 0.79 nM XNC C34 H32 F N3 O5 S Cc1cccc(n1....
70 4MK8 ic50 = 1 nM 28Q C25 H30 N2 O4 S CC(C)(C)c1....
71 5TRK - 7HH C23 H19 Cl N2 O5 c1ccc(cc1)....
72 3HHK ic50 = 6 nM 77Z C23 H26 N4 O6 S CC(C)CCN1c....
73 3UPI ic50 = 6 nM 0C2 C25 H21 F2 N3 O5 S C[C@@H]1CO....
74 3D28 ic50 = 1.4 uM B34 C21 H20 N2 O4 S CC(C)[C@H]....
75 4IZ0 ic50 ~ 100 uM 2BI C10 H7 Cl3 N2 O3 S Cc1cc(no1)....
76 2O5D ic50 = 7 uM VR1 C24 H19 F N4 O7 S2 CCc1ccc(o1....
77 3CWJ ic50 < 0.01 uM 321 C22 H24 N4 O6 S3 CC(C)CCN1C....
78 3FQK ic50 = 0.081 uM 79Z C22 H23 F N2 O5 S CNC(=O)c1c....
79 2WHO ic50 = 0.02 uM VGI C20 H15 Br N2 O3 c1cc(cc(c1....
80 4EO6 Kd = 0.002 uM 0S2 C22 H31 N O3 S CC1CCC(CC1....
81 4EO8 Kd = 0.007 uM 0S3 C21 H30 N2 O3 S CC1CCC(CC1....
82 4TLR ic50 = 0.003 uM 33H C24 H33 N O5 S C[C@H](C[C....
83 4J04 ic50 = 11 uM 1JF C13 H7 Cl4 N O4 S c1cc(c(cc1....
84 3G86 ic50 = 0.005 uM T18 C25 H19 F2 N3 O6 S2 CS(=O)(=O)....
85 3QGF - 46F C24 H23 Cl F3 N5 O5 S COc1ccc(cc....
86 2JC1 ic50 = 3.8 uM 698 C24 H30 N2 O5 S CC(C)C[C@]....
87 4DRU Kd = 2.4 nM 0LN C32 H38 N4 O5 S CN1CCCCN(S....
88 2GC8 ic50 = 3.1 uM 885 C12 H15 Cl N2 O4 S Cc1cc(c(cc....
89 4IH6 Kd = 18 uM 1EP C17 H24 N2 O2 CC(C)[C@H]....
90 1GX5 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
91 3H59 - H59 C26 H30 F N3 O6 S2 CCC(C)(C)[....
92 3Q0Z - 23E C38 H38 N4 O5 c1ccc2c(c1....
93 1NHU Ki = 2.2 uM 153 C24 H18 Cl2 F3 N O3 c1ccc(cc1)....
94 1GX6 - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
95 3U4O ic50 = 0.053 uM 08E C20 H15 Cl N4 O3 c1cc2c(cc1....
96 3E51 ic50 = 0.014 uM N35 C21 H28 N6 O6 S2 CC(C)CCN1C....
97 4JU4 ic50 = 0.34 uM 1O3 C19 H13 Br F N O5 S c1ccc(cc1)....
98 2GIQ ic50 = 131 nM NN2 C21 H18 F N3 O4 S c1ccc2c(c1....
99 2FVC ic50 = 32 nM 888 C21 H21 N3 O4 S CC(C)CCN1c....
100 3BR9 ic50 = 0.062 uM DEY C23 H25 N5 O6 S2 CC(C)CCN1C....
101 6MVP - K4S C26 H24 B F N2 O6 S B(c1ccc(cc....
102 5TRI - 7HM C22 H16 Cl N O4 c1ccc2c(c1....
103 3SKH ic50 = 0.9 uM 058 C22 H15 Cl F N O2 c1ccc(cc1)....
104 1YVF ic50 = 0.1 uM PH7 C22 H16 Br N O4 c1ccc(cc1)....
105 2BRL - POO C31 H39 N3 O3 C[N@]1CCC[....
106 2HAI ic50 = 0.53 uM PFI C21 H27 F O4 CC(C)Oc1cc....
107 3FRZ - AG0 C29 H37 N5 O3 CCc1cc(cc(....
108 4J02 - 1JE C16 H17 Cl2 N O3 CCC[C@]1(c....
109 3SKE ic50 = 0.032 uM 054 C22 H14 F3 N5 O4 S c1cc2c(cc1....
110 4KBI - 1C0 C28 H25 B F2 N2 O6 S B1(c2c(cc(....
111 3H5S ic50 = 0.005 uM H5S C27 H30 F N3 O6 S2 Cc1cc(ccc1....
112 3UPH ic50 = 15 nM 0C1 C24 H19 F2 N3 O5 S CS(=O)(=O)....
113 4KHM - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
114 4KHR - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
115 3HKW Kd = 38 nM IX6 C30 H32 F N3 O6 S Cc1c(nc(o1....
116 6MVO - K4P C27 H23 B Cl F N2 O6 S B1(c2c(cc(....
117 2XI3 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
118 3QGI - 33F C29 H30 F6 N6 O6 S CC[C@H](C)....
119 3QGH - 63F C28 H26 F6 N6 O6 S c1cc(ccc1C....
50% Homology Family (119)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 37 families.
1 4WTM - C C n/a n/a
2 4WTK - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
3 1YVX ic50 = 8 uM IPC C22 H21 N O3 S Cc1ccc(cc1....
4 1YVZ ic50 = 4.4 uM JPC C21 H17 Cl2 N O3 S CC(C)N(c1c....
5 4WTJ - A U C C n/a n/a
6 4WTL - U A C C n/a n/a
7 4JU6 ic50 = 0.67 uM 1O6 C24 H29 N O4 CC1CCC(CC1....
8 3UDL - KLI C31 H26 F5 N5 O2 CN1CCN(CC1....
9 3CJ5 ic50 = 0.25 uM SX6 C22 H30 Br N3 O4 C[C@H]1C[C....
10 3SKA ic50 = 0.017 uM 053 C21 H15 F3 N4 O3 c1cc2c(cc1....
11 2JC0 ic50 = 20 uM 699 C22 H22 F3 N O5 S CC(C)C[C@]....
12 5PZK - 2N5 C20 H21 F N2 O5 S CC(C)Oc1cc....
13 2GIR ic50 = 140 nM NN3 C22 H27 N O3 S CC1CCC(CC1....
14 3TYV ic50 = 0.008 uM HI3 C25 H20 F3 N3 O4 S Cc1cc2c(cc....
15 3H2L - YAK C23 H23 F N4 O6 S2 CS(=O)(=O)....
16 4IH7 Kd = 5.8 uM 1ER C15 H17 N O CC(C)(C)c1....
17 3CIZ - SX1 C7 H6 Br N O2 c1cc(c(cc1....
18 4J06 ic50 = 4.6 uM 1JG C11 H7 Br Cl N O4 S2 c1cc(c(cc1....
19 3HKY Kd = 2.3 nM IX6 C30 H32 F N3 O6 S Cc1c(nc(o1....
20 3PHE ic50 = 0.016 uM C9A C30 H29 Cl F N3 O5 S CN1CCN(CC1....
21 3CJ2 ic50 = 17 uM SX3 C14 H19 Br N2 O C[C@@H]1C[....
22 4J08 ic50 = 0.22 uM 1JH C20 H17 N O5 S Cc1ccc(cc1....
23 3BSA - 1PD C21 H22 N6 O6 S2 CC(C)CCN1C....
24 3LKH ic50 = 0.8 uM LT6 C23 H29 F N2 O4 CCCCN(C)C(....
25 2D3Z ic50 = 0.2918 uM FIH C18 H14 F N O4 S2 Cc1ccc(cc1....
26 3FQL Kd = 0.071 uM 79Z C22 H23 F N2 O5 S CNC(=O)c1c....
27 3CJ4 ic50 = 1 uM SX5 C18 H23 Br N2 O4 C[C@@H]1C[....
28 4J0A ic50 = 0.31 uM 1JL C20 H17 N O5 S Cc1ccc(cc1....
29 3GYN ic50 = 0.047 uM B42 C24 H34 N4 O6 S2 CC(C)CC[C@....
30 4MKB ic50 = 3 nM 28V C24 H27 N3 O4 S CC(C)(C)c1....
31 4JVQ ic50 = 0.63 uM 1ML C32 H36 N2 O6 CC1CCC(CC1....
32 5PZL - 8XV C23 H21 F N4 O6 S c1cc2c(cc1....
33 2I1R ic50 = 9.7 uM VXR C18 H15 F N6 O2 S CCc1ccc(o1....
34 2D41 ic50 = 0.31 uM SNH C19 H17 N O5 S3 Cc1ccc(c(c....
35 2WCX ic50 = 0.025 uM VGC C20 H21 N O2 S Cn1c2cc(sc....
36 2HWH ic50 = 2 uM RNA C16 H14 N2 O4 S2 Cc1ccc(cc1....
37 3H5U ic50 = 0.003 uM H5U C24 H26 F N3 O6 S2 CC(C)(C)[C....
38 6MVQ - K4M C27 H21 B F2 N4 O4 B(c1ccc(cc....
39 2DXS ic50 = 0.046 uM JTP C27 H30 N2 O4 CC(C)(C(=O....
40 3D5M ic50 < 0.01 uM 4MS C24 H25 Cl F N3 O6 S2 CC(C)(C)[C....
41 2YOJ ic50 = 5 nM 8Y6 C25 H14 F2 N4 O5 c1coc2c1c(....
42 4MIB ic50 = 0.2 nM 28M C25 H32 N4 O4 S CC(C)(C)c1....
43 4JJS - 1M9 C25 H28 F3 N O4 CC1CCC(CC1....
44 2D3U Ki = 0.12 uM CCT C19 H14 N2 O4 S2 Cc1ccccc1S....
45 4JU7 ic50 = 0.67 uM 1O6 C24 H29 N O4 CC1CCC(CC1....
46 3H98 ic50 < 0.005 uM B5P C19 H22 N6 O6 S2 CC(C)CCN1c....
47 4IH5 Kd = 78 uM 12R C11 H10 N6 c1ccc(cc1)....
48 2HWI ic50 = 3 uM VRX C18 H15 F N2 O4 S CCc1ccc(o1....
49 4MKA ic50 = 1 nM 2AY C26 H26 N2 O6 S CC(C)(C)c1....
50 3VQS ic50 = 0.0178 uM JT1 C28 H23 F7 N6 O4 S2 c1cc(ccc1C....
51 2BRK - CMF C27 H30 N2 O4 c1ccc(cc1)....
52 3CDE ic50 < 0.01 uM N3H C21 H23 N5 O6 S3 CC(C)CCN1C....
53 3CJ0 - SX2 C9 H9 Br N2 O3 c1cc(ncc1B....
54 6MVK - K4J C28 H23 B F2 N2 O6 B(c1ccc(cc....
55 3CVK ic50 < 0.01 uM N34 C21 H29 N5 O6 S2 CC(C)(C)CC....
56 4KAI - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
57 4JU3 ic50 = 0.085 uM 1O1 C21 H17 N O7 S Cc1ccc(cc1....
58 4MK9 ic50 = 9 nM 28R C24 H25 N3 O5 S CC(C)(C)c1....
59 4KE5 - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
60 3MF5 ic50 = 0.042 uM HJZ C24 H24 O2 S CC1CCC(CC1....
61 4KB7 - 690 C29 H28 B F N2 O6 S B1(c2ccccc....
62 5PZN - 8XP C27 H25 F N2 O3 CC(C)(C)NC....
63 4JJU - 1MB C21 H12 F5 N3 O2 c1cc(c(nc1....
64 1OS5 Kd = 0.14 uM NH1 C29 H37 N O4 S Cc1cc(c(cc....
65 3CO9 - 3MS C20 H23 N5 O6 S2 CC(C)CCN1C....
66 5CZB ic50 = 0.0257 uM 55W C26 H26 N7 O4 P Cc1ccc(c(c....
67 3CJ3 ic50 = 57 uM SX4 C18 H18 Br Cl N2 O c1ccc(c(c1....
68 3U4R ic50 = 0.039 uM 08F C27 H23 Cl N6 O6 S2 CS(=O)(=O)....
69 3GNW Kd = 0.79 nM XNC C34 H32 F N3 O5 S Cc1cccc(n1....
70 4MK8 ic50 = 1 nM 28Q C25 H30 N2 O4 S CC(C)(C)c1....
71 5TRK - 7HH C23 H19 Cl N2 O5 c1ccc(cc1)....
72 3HHK ic50 = 6 nM 77Z C23 H26 N4 O6 S CC(C)CCN1c....
73 3UPI ic50 = 6 nM 0C2 C25 H21 F2 N3 O5 S C[C@@H]1CO....
74 3D28 ic50 = 1.4 uM B34 C21 H20 N2 O4 S CC(C)[C@H]....
75 4IZ0 ic50 ~ 100 uM 2BI C10 H7 Cl3 N2 O3 S Cc1cc(no1)....
76 2O5D ic50 = 7 uM VR1 C24 H19 F N4 O7 S2 CCc1ccc(o1....
77 3CWJ ic50 < 0.01 uM 321 C22 H24 N4 O6 S3 CC(C)CCN1C....
78 3FQK ic50 = 0.081 uM 79Z C22 H23 F N2 O5 S CNC(=O)c1c....
79 2WHO ic50 = 0.02 uM VGI C20 H15 Br N2 O3 c1cc(cc(c1....
80 4EO6 Kd = 0.002 uM 0S2 C22 H31 N O3 S CC1CCC(CC1....
81 4EO8 Kd = 0.007 uM 0S3 C21 H30 N2 O3 S CC1CCC(CC1....
82 4TLR ic50 = 0.003 uM 33H C24 H33 N O5 S C[C@H](C[C....
83 4J04 ic50 = 11 uM 1JF C13 H7 Cl4 N O4 S c1cc(c(cc1....
84 3G86 ic50 = 0.005 uM T18 C25 H19 F2 N3 O6 S2 CS(=O)(=O)....
85 3QGF - 46F C24 H23 Cl F3 N5 O5 S COc1ccc(cc....
86 2JC1 ic50 = 3.8 uM 698 C24 H30 N2 O5 S CC(C)C[C@]....
87 4DRU Kd = 2.4 nM 0LN C32 H38 N4 O5 S CN1CCCCN(S....
88 2GC8 ic50 = 3.1 uM 885 C12 H15 Cl N2 O4 S Cc1cc(c(cc....
89 4IH6 Kd = 18 uM 1EP C17 H24 N2 O2 CC(C)[C@H]....
90 1GX5 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
91 3H59 - H59 C26 H30 F N3 O6 S2 CCC(C)(C)[....
92 3Q0Z - 23E C38 H38 N4 O5 c1ccc2c(c1....
93 1NHU Ki = 2.2 uM 153 C24 H18 Cl2 F3 N O3 c1ccc(cc1)....
94 1GX6 - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
95 3U4O ic50 = 0.053 uM 08E C20 H15 Cl N4 O3 c1cc2c(cc1....
96 3E51 ic50 = 0.014 uM N35 C21 H28 N6 O6 S2 CC(C)CCN1C....
97 4JU4 ic50 = 0.34 uM 1O3 C19 H13 Br F N O5 S c1ccc(cc1)....
98 2GIQ ic50 = 131 nM NN2 C21 H18 F N3 O4 S c1ccc2c(c1....
99 2FVC ic50 = 32 nM 888 C21 H21 N3 O4 S CC(C)CCN1c....
100 3BR9 ic50 = 0.062 uM DEY C23 H25 N5 O6 S2 CC(C)CCN1C....
101 6MVP - K4S C26 H24 B F N2 O6 S B(c1ccc(cc....
102 5TRI - 7HM C22 H16 Cl N O4 c1ccc2c(c1....
103 3SKH ic50 = 0.9 uM 058 C22 H15 Cl F N O2 c1ccc(cc1)....
104 1YVF ic50 = 0.1 uM PH7 C22 H16 Br N O4 c1ccc(cc1)....
105 2BRL - POO C31 H39 N3 O3 C[N@]1CCC[....
106 2HAI ic50 = 0.53 uM PFI C21 H27 F O4 CC(C)Oc1cc....
107 3FRZ - AG0 C29 H37 N5 O3 CCc1cc(cc(....
108 4J02 - 1JE C16 H17 Cl2 N O3 CCC[C@]1(c....
109 3SKE ic50 = 0.032 uM 054 C22 H14 F3 N5 O4 S c1cc2c(cc1....
110 4KBI - 1C0 C28 H25 B F2 N2 O6 S B1(c2c(cc(....
111 3H5S ic50 = 0.005 uM H5S C27 H30 F N3 O6 S2 Cc1cc(ccc1....
112 3UPH ic50 = 15 nM 0C1 C24 H19 F2 N3 O5 S CS(=O)(=O)....
113 4KHM - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
114 4KHR - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
115 3HKW Kd = 38 nM IX6 C30 H32 F N3 O6 S Cc1c(nc(o1....
116 6MVO - K4P C27 H23 B Cl F N2 O6 S B1(c2c(cc(....
117 2XI3 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
118 3QGI - 33F C29 H30 F6 N6 O6 S CC[C@H](C)....
119 3QGH - 63F C28 H26 F6 N6 O6 S c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: G G ; Similar ligands found: 108
No: Ligand ECFP6 Tc MDL keys Tc
1 G G 1 1
2 G G G C 0.725664 0.962025
3 A G 0.711712 0.986842
4 G A A A 0.711712 0.974026
5 U A G G 0.705357 0.986842
6 G C C C 0.694915 0.949367
7 ALF 5GP 0.680412 0.890244
8 5GP 0.648936 0.960526
9 G 0.648936 0.960526
10 GDP ALF 0.640777 0.890244
11 ALF GDP 0.640777 0.890244
12 GDP AF3 0.640777 0.890244
13 GDP 0.632653 0.948052
14 G C 0.62931 0.925
15 GNH 0.626263 0.935897
16 G U 0.626087 0.925
17 GP3 0.622449 0.974026
18 GSP 0.617647 0.901235
19 GP2 0.616162 0.9125
20 GCP 0.607843 0.924051
21 GCP G 0.607477 0.922078
22 A G C C 0.606557 0.936709
23 A A 0.603774 0.921053
24 GDP 7MG 0.603604 0.961538
25 G3D 0.601942 0.935065
26 G G G RPC 0.601695 0.924051
27 GTP 0.598039 0.948052
28 GMV 0.598039 0.924051
29 G1R 0.592233 0.935897
30 G4P 0.590476 0.935065
31 GNP 0.586538 0.924051
32 9GM 0.586538 0.924051
33 G2P 0.586538 0.9125
34 GPG 0.583333 0.961538
35 APC G U 0.581967 0.935897
36 3GP 0.57732 0.922078
37 GAV 0.575472 0.9125
38 G2R 0.574074 0.9125
39 0O2 0.568807 0.935065
40 GMP 0.565217 0.833333
41 GDD 0.5625 0.936709
42 GKE 0.5625 0.936709
43 GDC 0.5625 0.936709
44 A G U 0.559702 0.9375
45 6CK 0.552632 0.91358
46 Y9Z 0.548673 0.858824
47 GTG 0.54386 0.962025
48 GFB 0.54386 0.936709
49 GDR 0.54386 0.936709
50 GKD 0.543103 0.936709
51 YGP 0.539823 0.902439
52 A G U U 0.539568 0.9375
53 G3A 0.53913 0.974026
54 GDX 0.538462 0.948718
55 G5P 0.534483 0.974026
56 KB7 0.533333 0.807229
57 PGD O 0.530769 0.852273
58 JB2 0.529915 0.936709
59 GPD 0.525424 0.902439
60 2MD 0.524194 0.870588
61 G1R G1R 0.523077 0.949367
62 CG2 0.516129 0.91358
63 U2G 0.512195 0.91358
64 ZGP 0.508065 0.892857
65 U A 0.507812 0.911392
66 JB3 0.504065 0.925
67 MGD 0.5 0.870588
68 KBD 0.5 0.851852
69 FEG 0.5 0.903614
70 NGD 0.5 0.987013
71 CAG 0.5 0.904762
72 2GP 0.485437 0.910256
73 KBJ 0.483051 0.821429
74 DBG 0.477612 0.949367
75 U A A U 0.470588 0.911392
76 TPG 0.466667 0.822222
77 DG DC 0.466667 0.879518
78 BGO 0.464567 0.925
79 MD1 0.462687 0.870588
80 ATP A A A 0.462185 0.907895
81 ATP A 0.462185 0.907895
82 DG DG 0.461538 0.91358
83 FE9 0.455224 0.797872
84 PGD 0.451852 0.902439
85 G U34 0.449612 0.91358
86 GGM 0.442748 0.902439
87 GPX 0.435897 0.897436
88 G4M 0.434483 0.882353
89 GPC 0.432836 0.880952
90 DGI 0.428571 0.876543
91 P1G 0.427273 0.85
92 DGP 0.425926 0.8875
93 DG 0.425926 0.8875
94 P2G 0.422018 0.860759
95 DC DG 0.421053 0.869048
96 AKW 0.419847 0.914634
97 GH3 0.418803 0.923077
98 DGT 0.413793 0.876543
99 U U 0.413793 0.797468
100 DA DC DG DA 0.407643 0.891566
101 35G 0.40708 0.934211
102 PCG 0.40708 0.934211
103 C2E 0.40708 0.947368
104 IMP 0.40367 0.934211
105 5GP 5GP 0.403509 0.934211
106 A U 0.401515 0.875
107 G7M 0.4 0.948718
108 U U U U 0.4 0.78481
Ligand no: 2; Ligand: U A C C ; Similar ligands found: 95
No: Ligand ECFP6 Tc MDL keys Tc
1 U A C C 1 1
2 A C A C 0.926606 0.986842
3 A U C C 0.804878 0.986842
4 C C 0.695238 0.906667
5 A G C C 0.690476 0.948718
6 U A A U 0.682171 0.948052
7 C C C C 0.66055 0.894737
8 A U 0.642276 0.960526
9 A G U U 0.638298 0.949367
10 G C C C 0.619403 0.936709
11 A G U 0.614286 0.949367
12 G G G RPC 0.596899 0.935897
13 A A A 0.589744 0.871795
14 G C 0.584615 0.936709
15 G G G C 0.58209 0.949367
16 U A 0.578947 0.948052
17 U A G G 0.575758 0.923077
18 A A 0.571429 0.883117
19 A G 0.568182 0.923077
20 ATP A A A 0.565574 0.92
21 ATP A 0.565574 0.92
22 G A A A 0.533333 0.911392
23 APU 0.496296 0.910256
24 A3P 0.495575 0.857143
25 APC G U 0.489362 0.875
26 PAP 0.483051 0.846154
27 GAP 0.475 0.884615
28 0WD 0.468085 0.8875
29 C 0.463636 0.857143
30 CAR 0.463636 0.857143
31 C5P 0.463636 0.857143
32 UP5 0.463235 0.935065
33 7XL 0.462185 0.825
34 CTP C C C C 0.459259 0.868421
35 PPS 0.459016 0.758621
36 G U 0.457143 0.936709
37 4TC 0.456522 0.911392
38 CDP 0.452174 0.846154
39 PAX 0.449664 0.86747
40 ADP MG 0.449153 0.906667
41 CSQ 0.442748 0.8375
42 CSV 0.442748 0.8375
43 MYR AMP 0.442748 0.811765
44 3AM 0.442478 0.820513
45 CDC 0.436508 0.770115
46 ATP MG 0.434426 0.906667
47 ADP PO3 0.434426 0.906667
48 2TM 0.433333 0.814815
49 PUA 0.432432 0.876543
50 PO4 PO4 A A A A PO4 0.430769 0.893333
51 ADP BMA 0.430769 0.884615
52 C5G 0.429688 0.848101
53 CTP 0.428571 0.846154
54 C3P 0.428571 0.820513
55 HF4 0.428571 0.846154
56 ADP VO4 0.428571 0.871795
57 VO4 ADP 0.428571 0.871795
58 NMN AMP PO4 0.427586 0.935065
59 UDP ALA FGA CYS DAL DAL MUB C C A9Z 0.426667 0.806452
60 0RC 0.42623 0.804878
61 CPA 0.425532 0.888889
62 UPA 0.425532 0.923077
63 DC DG DA DC 0.425 0.890244
64 DAL AMP 0.421875 0.896104
65 GPC 0.421769 0.869048
66 9BG 0.42069 0.864198
67 ALF ADP 0.420635 0.839506
68 ADP ALF 0.420635 0.839506
69 C2G 0.416 0.835443
70 CXY 0.415385 0.848101
71 A 0.413793 0.857143
72 AMP 0.413793 0.857143
73 DC DG DT DA 0.413793 0.870588
74 CDM 0.410853 0.785714
75 TYR AMP 0.408759 0.886076
76 A12 0.408333 0.82716
77 AP2 0.408333 0.82716
78 4TA 0.408163 0.890244
79 DT DA DC DG 0.408046 0.870588
80 NAJ PYZ 0.407895 0.86747
81 ADP 0.404959 0.858974
82 LPA AMP 0.404255 0.811765
83 A2D 0.403361 0.883117
84 ABM 0.403361 0.835443
85 45A 0.403361 0.835443
86 PRX 0.403226 0.814815
87 U U 0.403101 0.831169
88 SON 0.401639 0.85
89 AN2 0.401639 0.848101
90 NAI 0.401408 0.898734
91 NAJ PZO 0.4 0.911392
92 APC MG 0.4 0.883117
93 SAP 0.4 0.817073
94 AGS 0.4 0.817073
95 8LQ 0.4 0.85
Ligand no: 3; Ligand: UDP; Similar ligands found: 122
No: Ligand ECFP6 Tc MDL keys Tc
1 UDP 1 1
2 UTP 0.892308 1
3 U5F 0.878788 1
4 UNP 0.8 0.970149
5 U5P 0.78125 0.984615
6 U 0.78125 0.984615
7 UPU 0.72973 0.940298
8 2KH 0.722222 0.970149
9 44P 0.720588 0.955882
10 GUD 0.717949 0.941176
11 UPG 0.717949 0.941176
12 URM 0.717949 0.927536
13 UFM 0.717949 0.941176
14 GDU 0.717949 0.941176
15 660 0.717949 0.927536
16 UDP UDP 0.714286 0.939394
17 UPP 0.705128 0.941176
18 UDH 0.705128 0.864865
19 UFG 0.691358 0.888889
20 UPF 0.691358 0.888889
21 U2F 0.691358 0.888889
22 UAD 0.670732 0.941176
23 UDX 0.670732 0.941176
24 3UC 0.658824 0.888889
25 USQ 0.654762 0.820513
26 UGA 0.654762 0.955224
27 UGB 0.654762 0.955224
28 G3N 0.647059 0.914286
29 UDM 0.636364 0.914286
30 URI 0.625 0.863636
31 UD2 0.622222 0.927536
32 UD1 0.622222 0.927536
33 Y6W 0.607143 0.888889
34 CDP 0.605263 0.942029
35 HP7 0.591398 0.941176
36 UD7 0.591398 0.927536
37 MJZ 0.585106 0.914286
38 IUG 0.583333 0.810127
39 F5G 0.578947 0.927536
40 12V 0.578947 0.901408
41 UD4 0.578947 0.914286
42 F5P 0.578947 0.914286
43 HWU 0.578947 0.901408
44 CJB 0.573529 0.820895
45 UDZ 0.571429 0.853333
46 DUD 0.571429 0.913043
47 UP5 0.571429 0.853333
48 U U 0.563218 0.955224
49 EPZ 0.56 0.914286
50 5GW 0.559524 0.942029
51 EPU 0.554455 0.901408
52 EEB 0.554455 0.901408
53 UA3 0.547945 0.939394
54 U3P 0.547945 0.939394
55 4TC 0.544554 0.831169
56 HF4 0.54321 0.942029
57 CTP 0.54321 0.942029
58 CSQ 0.531915 0.851351
59 CSV 0.531915 0.851351
60 DUT 0.52439 0.913043
61 4GW 0.516484 0.915493
62 UMA 0.513761 0.914286
63 U4S 0.513158 0.753425
64 U2P 0.506667 0.954545
65 U2S 0.5 0.767123
66 U3S 0.5 0.753425
67 PUP 0.48913 0.913043
68 U22 0.486957 0.790123
69 U20 0.486957 0.810127
70 U21 0.486957 0.810127
71 DKX 0.486486 0.746479
72 0RC 0.482759 0.864865
73 U1S 0.482759 0.75
74 A U 0.481132 0.805195
75 2QR 0.478632 0.822785
76 5FU 0.474359 0.914286
77 LSU 0.472527 0.738095
78 G U 0.472222 0.7875
79 8OD 0.47191 0.851351
80 C5G 0.468085 0.888889
81 7XL 0.465909 0.888889
82 UMF 0.461538 0.857143
83 U U U U 0.461538 0.940298
84 G8D 0.460674 0.855263
85 2TM 0.45977 0.902778
86 UTP U U U 0.456522 0.895522
87 YSU 0.453608 0.746988
88 2TU 0.452055 0.774648
89 4RA 0.451613 0.855263
90 C2G 0.450549 0.901408
91 UMP 0.45 0.898551
92 CAR 0.45 0.927536
93 C 0.45 0.927536
94 DU 0.45 0.898551
95 C5P 0.45 0.927536
96 UAG 0.448 0.864865
97 CDC 0.446809 0.777778
98 5BU 0.444444 0.914286
99 UD0 0.444444 0.844156
100 UC5 0.440476 0.9
101 N3E 0.440476 0.733333
102 UUA 0.438356 0.772727
103 DUP 0.431818 0.887324
104 2GW 0.431373 0.901408
105 M7G 0.430108 0.780488
106 CNU 0.428571 0.927536
107 CDM 0.427083 0.842105
108 H6Y 0.425532 0.851351
109 16B 0.421687 0.888889
110 S5P 0.419753 0.915493
111 8GT 0.419355 0.855263
112 CXY 0.418367 0.888889
113 UPA 0.418182 0.842105
114 U2G 0.410714 0.822785
115 U A A U 0.409836 0.842105
116 UML 0.408759 0.810127
117 UP6 0.407407 0.871429
118 M7M 0.40625 0.771084
119 1GW 0.40367 0.864865
120 BMP 0.402439 0.970149
121 APU 0.401786 0.828947
122 PMP UD1 0.401575 0.7875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1YVZ; Ligand: JPC; 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: 1yvz.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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