Receptor
PDB id Resolution Class Description Source Keywords
4WTM 2.15 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'-PCC, 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
UDP A:605;
Valid;
none;
submit data
404.161 C9 H14 N2 O12 P2 C1=CN...
C C P:1;
Valid;
none;
submit data
625.357 n/a P(=O)...
MN A:601;
A:602;
A:603;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
CL A:604;
Invalid;
none;
submit data
35.453 Cl [Cl-]
U A G G T:1;
Valid;
Atoms found LESS than expected: % Diff = 0;
submit data
1033.61 n/a P(=O)...
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: 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
Ligand no: 2; Ligand: C C ; Similar ligands found: 55
No: Ligand ECFP6 Tc MDL keys Tc
1 C C 1 1
2 C C C C 0.8625 0.985507
3 U A C C 0.695238 0.906667
4 A G C C 0.675926 0.883117
5 A C A C 0.633027 0.894737
6 CAR 0.632911 0.942857
7 C 0.632911 0.942857
8 C5P 0.632911 0.942857
9 CDP 0.607143 0.929577
10 G C C C 0.594828 0.871795
11 G C 0.581818 0.871795
12 CTP C C C C 0.571429 0.956522
13 A U C C 0.570248 0.894737
14 CDC 0.568421 0.8375
15 CTP 0.568182 0.929577
16 HF4 0.568182 0.929577
17 G G G RPC 0.567568 0.846154
18 2TM 0.555556 0.891892
19 G G G C 0.551724 0.860759
20 7XL 0.543478 0.90411
21 0RC 0.543478 0.88
22 C3P 0.542169 0.901408
23 CSQ 0.539216 0.917808
24 CSV 0.539216 0.917808
25 U U 0.536082 0.914286
26 C2G 0.526316 0.916667
27 AR3 0.525641 0.842857
28 CTN 0.525641 0.842857
29 C5G 0.525253 0.930556
30 CXY 0.52 0.930556
31 CDM 0.515152 0.857143
32 I5A 0.5 0.828571
33 1AA 0.46789 0.893333
34 U U U U 0.46 0.9
35 16B 0.455556 0.878378
36 C5P SIA 0.454545 0.931507
37 C2P 0.454545 0.888889
38 PMT 0.448276 0.814815
39 MCN 0.441667 0.807229
40 UTP U U U 0.441176 0.911765
41 HQ5 0.436893 0.747126
42 U A A U 0.434109 0.857143
43 G U 0.433333 0.871795
44 GPC 0.427419 0.807229
45 FN5 0.425 0.858974
46 YSC 0.422018 0.776471
47 DKZ 0.420455 0.756757
48 2AA 0.418033 0.683673
49 A U 0.416667 0.868421
50 UDP UDP 0.414894 0.926471
51 PCD 0.414062 0.770115
52 91P 0.413223 0.839506
53 A G U U 0.411348 0.860759
54 U A 0.401575 0.857143
55 CSF 0.4 0.858974
Ligand no: 3; Ligand: U A G G ; Similar ligands found: 249
No: Ligand ECFP6 Tc MDL keys Tc
1 U A G G 1 1
2 A G 0.990291 1
3 G A A A 0.915888 0.986842
4 APC G U 0.777778 0.948052
5 A G U 0.723077 0.949367
6 G G 0.705357 0.986842
7 A G U U 0.696296 0.949367
8 G3A 0.684211 0.961039
9 G5P 0.678261 0.961039
10 A A 0.651786 0.907895
11 ATP A 0.643478 0.92
12 ATP A A A 0.643478 0.92
13 G G G RPC 0.606299 0.935897
14 ALF 5GP 0.603604 0.901235
15 A A A 0.6 0.871795
16 A G C C 0.598485 0.948718
17 U A C C 0.575758 0.923077
18 G 0.574074 0.947368
19 5GP 0.574074 0.947368
20 GDP AF3 0.57265 0.901235
21 G C 0.569231 0.936709
22 ALF GDP 0.559322 0.901235
23 GDP ALF 0.559322 0.901235
24 GCP G 0.558333 0.934211
25 G G G C 0.555556 0.949367
26 G U 0.553846 0.936709
27 U A 0.552239 0.898734
28 GP2 0.548673 0.9
29 GDP 0.548673 0.935065
30 U A A U 0.546763 0.898734
31 GNH 0.54386 0.923077
32 A C A C 0.540741 0.911392
33 GP3 0.539823 0.961039
34 G3D 0.538462 0.922078
35 GSP 0.538462 0.888889
36 A U 0.538462 0.886076
37 G C C C 0.535714 0.936709
38 GCP 0.529915 0.911392
39 G4P 0.529412 0.922078
40 G2P 0.525424 0.9
41 GPG 0.52459 0.948718
42 ADP MG 0.522523 0.906667
43 GAP 0.521739 0.884615
44 GMV 0.521368 0.911392
45 GTP 0.521368 0.935065
46 GDC 0.52 0.924051
47 GKE 0.52 0.924051
48 GDD 0.52 0.924051
49 GDP 7MG 0.519685 0.974026
50 A U C C 0.517241 0.911392
51 G1R 0.516949 0.923077
52 3GP 0.513514 0.909091
53 9GM 0.512605 0.911392
54 GNP 0.512605 0.911392
55 0O2 0.512195 0.922078
56 ATP MG 0.504348 0.906667
57 ADP PO3 0.504348 0.906667
58 GAV 0.504132 0.9
59 G2R 0.504065 0.9
60 GMP 0.5 0.844156
61 G1R G1R 0.5 0.961538
62 ADP VO4 0.495798 0.871795
63 VO4 ADP 0.495798 0.871795
64 A3P 0.491071 0.881579
65 6CK 0.488372 0.901235
66 YGP 0.488189 0.890244
67 ALF ADP 0.487395 0.839506
68 ADP ALF 0.487395 0.839506
69 AMP 0.486239 0.881579
70 A 0.486239 0.881579
71 Y9Z 0.484375 0.847059
72 ADP BMA 0.483871 0.884615
73 CG2 0.481752 0.901235
74 GKD 0.480916 0.924051
75 GTA 0.480916 0.949367
76 GDR 0.48062 0.924051
77 1YD 0.48062 0.934211
78 GFB 0.48062 0.924051
79 4BW 0.48062 0.934211
80 PAP 0.478632 0.87013
81 GDX 0.477273 0.935897
82 DC DG DA DC 0.477124 0.890244
83 DAL AMP 0.47541 0.896104
84 JBT 0.47541 0.770833
85 8LQ 0.47541 0.85
86 ADP 0.473684 0.883117
87 45A 0.473214 0.835443
88 ABM 0.473214 0.835443
89 A2D 0.473214 0.883117
90 MYR AMP 0.472441 0.811765
91 JB2 0.469697 0.924051
92 AN2 0.469565 0.871795
93 AT4 0.469565 0.85
94 GTG 0.469231 0.949367
95 SRA 0.468468 0.8375
96 U2G 0.467153 0.901235
97 KB7 0.466667 0.817073
98 GPD 0.466165 0.890244
99 APC MG 0.466102 0.883117
100 SAP 0.466102 0.839506
101 AGS 0.466102 0.839506
102 CA0 0.465517 0.860759
103 AP2 0.464912 0.85
104 BA3 0.464912 0.883117
105 A12 0.464912 0.85
106 ZGP 0.463768 0.880952
107 KG4 0.461538 0.860759
108 AP5 0.46087 0.883117
109 B4P 0.46087 0.883117
110 JB3 0.459854 0.9125
111 ANP 0.458333 0.860759
112 NGD 0.456522 0.974026
113 FEG 0.456522 0.891566
114 PGD O 0.455782 0.840909
115 PPS 0.454545 0.77907
116 4TA 0.453901 0.823529
117 M33 0.452991 0.848101
118 ADX 0.452991 0.77907
119 AU1 0.452991 0.860759
120 AR6 AR6 0.451128 0.907895
121 3AM 0.45045 0.844156
122 ACP 0.449153 0.860759
123 HEJ 0.449153 0.883117
124 ATP 0.449153 0.883117
125 50T 0.449153 0.848101
126 PO4 PO4 A A A A PO4 0.448819 0.893333
127 CAG 0.447552 0.892857
128 TYR AMP 0.44697 0.886076
129 AMP DBH 0.44697 0.884615
130 9BG 0.446809 0.935897
131 2MD 0.446809 0.858824
132 DT DA DC DG 0.446429 0.870588
133 ACQ 0.446281 0.860759
134 PAX 0.445946 0.823529
135 APC 0.445378 0.85
136 AR6 0.445378 0.858974
137 PRX 0.445378 0.814815
138 APR 0.445378 0.858974
139 5FA 0.445378 0.883117
140 AQP 0.445378 0.883117
141 WAQ 0.445312 0.829268
142 4AD 0.444444 0.8625
143 ADQ 0.444444 0.860759
144 DC DG DT DA 0.443787 0.870588
145 DG DA DC DG 0.44375 0.891566
146 AMP NAD 0.443662 0.921053
147 1YC 0.443609 0.907895
148 B5Y 0.442748 0.886076
149 8LE 0.442623 0.839506
150 5AL 0.442623 0.871795
151 UPA 0.442029 0.851852
152 KBD 0.44186 0.8625
153 1ZZ 0.44186 0.790698
154 ADV 0.441667 0.82716
155 RBY 0.441667 0.82716
156 AD9 0.441667 0.860759
157 LPA AMP 0.441176 0.811765
158 DLL 0.440945 0.896104
159 ARG AMP 0.440298 0.890244
160 MAP 0.44 0.839506
161 A22 0.44 0.896104
162 ATF 0.439024 0.85
163 4UR 0.438849 0.934211
164 A4P 0.438849 0.858824
165 4UW 0.437956 0.831325
166 OOB 0.436508 0.896104
167 25A 0.436508 0.907895
168 4UV 0.43609 0.8625
169 2GP 0.435897 0.897436
170 6YZ 0.435484 0.860759
171 SRP 0.435484 0.85
172 8LH 0.435484 0.85
173 9SN 0.435115 0.864198
174 AF3 ADP 3PG 0.434783 0.831325
175 TAT 0.434426 0.85
176 T99 0.434426 0.85
177 AHZ 0.433824 0.833333
178 NAD 0.433566 0.921053
179 PAJ 0.433071 0.809524
180 A1R 0.433071 0.807229
181 AMO 0.433071 0.85
182 SON 0.432203 0.873418
183 HQG 0.432 0.871795
184 FYA 0.430769 0.848101
185 3OD 0.430769 0.860759
186 DA DC DG DA 0.430303 0.879518
187 00A 0.429688 0.851852
188 4UU 0.42963 0.8625
189 DBG 0.42953 0.936709
190 TPG 0.42953 0.811111
191 FE9 0.428571 0.787234
192 KBJ 0.428571 0.831325
193 A3D 0.427586 0.909091
194 MGD 0.427586 0.858824
195 Z5A 0.426667 0.816092
196 9X8 0.426357 0.817073
197 OAD 0.426357 0.860759
198 3UK 0.426357 0.909091
199 5SV 0.425197 0.776471
200 8QN 0.425197 0.871795
201 9ZA 0.425197 0.851852
202 9ZD 0.425197 0.851852
203 PR8 0.423077 0.8
204 LAD 0.423077 0.809524
205 B5V 0.423077 0.897436
206 139 0.422535 0.821429
207 A3R 0.421875 0.807229
208 4TC 0.421429 0.841463
209 FA5 0.421053 0.873418
210 LMS 0.421053 0.758621
211 NB8 0.419847 0.819277
212 ME8 0.419847 0.790698
213 DG DG 0.419847 0.925
214 PUA 0.418919 0.831325
215 APU 0.41844 0.8625
216 NXX 0.417266 0.897436
217 UP5 0.417266 0.8625
218 DND 0.417266 0.897436
219 25L 0.416667 0.896104
220 MD1 0.416107 0.858824
221 PGD 0.416107 0.890244
222 BGO 0.415493 0.9125
223 OZV 0.414062 0.858974
224 AOC 0.413793 0.769231
225 LAQ 0.413043 0.790698
226 G U34 0.412587 0.925
227 T5A 0.412587 0.793103
228 YAP 0.410448 0.8625
229 B5M 0.410448 0.886076
230 YLP 0.410072 0.772727
231 BIS 0.409091 0.829268
232 JB6 0.409091 0.829268
233 TXA 0.409091 0.85
234 PTJ 0.409091 0.841463
235 AHX 0.407692 0.819277
236 LQJ 0.407407 0.858974
237 DC DG 0.406897 0.879518
238 NAE 0.406667 0.910256
239 IOT 0.405594 0.847059
240 TYM 0.404255 0.873418
241 COA FLC 0.403974 0.766667
242 G4M 0.402516 0.870588
243 RAB 0.401869 0.766234
244 XYA 0.401869 0.766234
245 ADN 0.401869 0.766234
246 7C5 0.40146 0.907895
247 YLC 0.401408 0.790698
248 ZID 0.401316 0.934211
249 5AS 0.4 0.717391
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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