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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 62 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 (115)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 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 2DXS ic50 = 0.046 uM JTP C27 H30 N2 O4 CC(C)(C(=O....
39 3D5M ic50 < 0.01 uM 4MS C24 H25 Cl F N3 O6 S2 CC(C)(C)[C....
40 2YOJ ic50 = 5 nM 8Y6 C25 H14 F2 N4 O5 c1coc2c1c(....
41 4MIB ic50 = 0.2 nM 28M C25 H32 N4 O4 S CC(C)(C)c1....
42 4JJS - 1M9 C25 H28 F3 N O4 CC1CCC(CC1....
43 2D3U Ki = 0.12 uM CCT C19 H14 N2 O4 S2 Cc1ccccc1S....
44 4JU7 ic50 = 0.67 uM 1O6 C24 H29 N O4 CC1CCC(CC1....
45 3H98 ic50 < 0.005 uM B5P C19 H22 N6 O6 S2 CC(C)CCN1c....
46 4IH5 Kd = 78 uM 12R C11 H10 N6 c1ccc(cc1)....
47 2HWI ic50 = 3 uM VRX C18 H15 F N2 O4 S CCc1ccc(o1....
48 4MKA ic50 = 1 nM 2AY C26 H26 N2 O6 S CC(C)(C)c1....
49 3VQS ic50 = 0.0178 uM JT1 C28 H23 F7 N6 O4 S2 c1cc(ccc1C....
50 2BRK - CMF C27 H30 N2 O4 c1ccc(cc1)....
51 3CDE ic50 < 0.01 uM N3H C21 H23 N5 O6 S3 CC(C)CCN1C....
52 3CJ0 - SX2 C9 H9 Br N2 O3 c1cc(ncc1B....
53 3CVK ic50 < 0.01 uM N34 C21 H29 N5 O6 S2 CC(C)(C)CC....
54 4KAI - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
55 4JU3 ic50 = 0.085 uM 1O1 C21 H17 N O7 S Cc1ccc(cc1....
56 4MK9 ic50 = 9 nM 28R C24 H25 N3 O5 S CC(C)(C)c1....
57 4KE5 - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
58 3MF5 ic50 = 0.042 uM HJZ C24 H24 O2 S CC1CCC(CC1....
59 4KB7 - 690 C29 H28 B F N2 O6 S B1(c2ccccc....
60 5PZN - 8XP C27 H25 F N2 O3 CC(C)(C)NC....
61 4JJU - 1MB C21 H12 F5 N3 O2 c1cc(c(nc1....
62 1OS5 Kd = 0.14 uM NH1 C29 H37 N O4 S Cc1cc(c(cc....
63 3CO9 - 3MS C20 H23 N5 O6 S2 CC(C)CCN1C....
64 5CZB ic50 = 0.0257 uM 55W C26 H26 N7 O4 P Cc1ccc(c(c....
65 3CJ3 ic50 = 57 uM SX4 C18 H18 Br Cl N2 O c1ccc(c(c1....
66 3U4R ic50 = 0.039 uM 08F C27 H23 Cl N6 O6 S2 CS(=O)(=O)....
67 3GNW Kd = 0.79 nM XNC C34 H32 F N3 O5 S Cc1cccc(n1....
68 4MK8 ic50 = 1 nM 28Q C25 H30 N2 O4 S CC(C)(C)c1....
69 5TRK - 7HH C23 H19 Cl N2 O5 c1ccc(cc1)....
70 3HHK ic50 = 6 nM 77Z C23 H26 N4 O6 S CC(C)CCN1c....
71 3UPI ic50 = 6 nM 0C2 C25 H21 F2 N3 O5 S C[C@@H]1CO....
72 3D28 ic50 = 1.4 uM B34 C21 H20 N2 O4 S CC(C)[C@H]....
73 4IZ0 ic50 ~ 100 uM 2BI C10 H7 Cl3 N2 O3 S Cc1cc(no1)....
74 2O5D ic50 = 7 uM VR1 C24 H19 F N4 O7 S2 CCc1ccc(o1....
75 3CWJ ic50 < 0.01 uM 321 C22 H24 N4 O6 S3 CC(C)CCN1C....
76 3FQK ic50 = 0.081 uM 79Z C22 H23 F N2 O5 S CNC(=O)c1c....
77 2WHO ic50 = 0.02 uM VGI C20 H15 Br N2 O3 c1cc(cc(c1....
78 4EO6 Kd = 0.002 uM 0S2 C22 H31 N O3 S CC1CCC(CC1....
79 4EO8 Kd = 0.007 uM 0S3 C21 H30 N2 O3 S CC1CCC(CC1....
80 4TLR ic50 = 0.003 uM 33H C24 H33 N O5 S C[C@H](C[C....
81 4J04 ic50 = 11 uM 1JF C13 H7 Cl4 N O4 S c1cc(c(cc1....
82 3G86 ic50 = 0.005 uM T18 C25 H19 F2 N3 O6 S2 CS(=O)(=O)....
83 3QGF - 46F C24 H23 Cl F3 N5 O5 S COc1ccc(cc....
84 2JC1 ic50 = 3.8 uM 698 C24 H30 N2 O5 S CC(C)C[C@]....
85 4DRU Kd = 2.4 nM 0LN C32 H38 N4 O5 S CN1CCCCN(S....
86 2GC8 ic50 = 3.1 uM 885 C12 H15 Cl N2 O4 S Cc1cc(c(cc....
87 4IH6 Kd = 18 uM 1EP C17 H24 N2 O2 CC(C)[C@H]....
88 1GX5 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
89 3H59 - H59 C26 H30 F N3 O6 S2 CCC(C)(C)[....
90 3Q0Z - 23E C38 H38 N4 O5 c1ccc2c(c1....
91 1NHU Ki = 2.2 uM 153 C24 H18 Cl2 F3 N O3 c1ccc(cc1)....
92 1GX6 - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
93 3U4O ic50 = 0.053 uM 08E C20 H15 Cl N4 O3 c1cc2c(cc1....
94 3E51 ic50 = 0.014 uM N35 C21 H28 N6 O6 S2 CC(C)CCN1C....
95 4JU4 ic50 = 0.34 uM 1O3 C19 H13 Br F N O5 S c1ccc(cc1)....
96 2GIQ ic50 = 131 nM NN2 C21 H18 F N3 O4 S c1ccc2c(c1....
97 2FVC ic50 = 32 nM 888 C21 H21 N3 O4 S CC(C)CCN1c....
98 3BR9 ic50 = 0.062 uM DEY C23 H25 N5 O6 S2 CC(C)CCN1C....
99 5TRI - 7HM C22 H16 Cl N O4 c1ccc2c(c1....
100 3SKH ic50 = 0.9 uM 058 C22 H15 Cl F N O2 c1ccc(cc1)....
101 1YVF ic50 = 0.1 uM PH7 C22 H16 Br N O4 c1ccc(cc1)....
102 2BRL - POO C31 H39 N3 O3 C[N@]1CCC[....
103 2HAI ic50 = 0.53 uM PFI C21 H27 F O4 CC(C)Oc1cc....
104 3FRZ - AG0 C29 H37 N5 O3 CCc1cc(cc(....
105 4J02 - 1JE C16 H17 Cl2 N O3 CCC[C@]1(c....
106 3SKE ic50 = 0.032 uM 054 C22 H14 F3 N5 O4 S c1cc2c(cc1....
107 4KBI - 1C0 C28 H25 B F2 N2 O6 S B1(c2c(cc(....
108 3H5S ic50 = 0.005 uM H5S C27 H30 F N3 O6 S2 Cc1cc(ccc1....
109 3UPH ic50 = 15 nM 0C1 C24 H19 F2 N3 O5 S CS(=O)(=O)....
110 4KHM - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
111 4KHR - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
112 3HKW Kd = 38 nM IX6 C30 H32 F N3 O6 S Cc1c(nc(o1....
113 2XI3 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
114 3QGI - 33F C29 H30 F6 N6 O6 S CC[C@H](C)....
115 3QGH - 63F C28 H26 F6 N6 O6 S c1cc(ccc1C....
50% Homology Family (115)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 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 2DXS ic50 = 0.046 uM JTP C27 H30 N2 O4 CC(C)(C(=O....
39 3D5M ic50 < 0.01 uM 4MS C24 H25 Cl F N3 O6 S2 CC(C)(C)[C....
40 2YOJ ic50 = 5 nM 8Y6 C25 H14 F2 N4 O5 c1coc2c1c(....
41 4MIB ic50 = 0.2 nM 28M C25 H32 N4 O4 S CC(C)(C)c1....
42 4JJS - 1M9 C25 H28 F3 N O4 CC1CCC(CC1....
43 2D3U Ki = 0.12 uM CCT C19 H14 N2 O4 S2 Cc1ccccc1S....
44 4JU7 ic50 = 0.67 uM 1O6 C24 H29 N O4 CC1CCC(CC1....
45 3H98 ic50 < 0.005 uM B5P C19 H22 N6 O6 S2 CC(C)CCN1c....
46 4IH5 Kd = 78 uM 12R C11 H10 N6 c1ccc(cc1)....
47 2HWI ic50 = 3 uM VRX C18 H15 F N2 O4 S CCc1ccc(o1....
48 4MKA ic50 = 1 nM 2AY C26 H26 N2 O6 S CC(C)(C)c1....
49 3VQS ic50 = 0.0178 uM JT1 C28 H23 F7 N6 O4 S2 c1cc(ccc1C....
50 2BRK - CMF C27 H30 N2 O4 c1ccc(cc1)....
51 3CDE ic50 < 0.01 uM N3H C21 H23 N5 O6 S3 CC(C)CCN1C....
52 3CJ0 - SX2 C9 H9 Br N2 O3 c1cc(ncc1B....
53 3CVK ic50 < 0.01 uM N34 C21 H29 N5 O6 S2 CC(C)(C)CC....
54 4KAI - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
55 4JU3 ic50 = 0.085 uM 1O1 C21 H17 N O7 S Cc1ccc(cc1....
56 4MK9 ic50 = 9 nM 28R C24 H25 N3 O5 S CC(C)(C)c1....
57 4KE5 - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
58 3MF5 ic50 = 0.042 uM HJZ C24 H24 O2 S CC1CCC(CC1....
59 4KB7 - 690 C29 H28 B F N2 O6 S B1(c2ccccc....
60 5PZN - 8XP C27 H25 F N2 O3 CC(C)(C)NC....
61 4JJU - 1MB C21 H12 F5 N3 O2 c1cc(c(nc1....
62 1OS5 Kd = 0.14 uM NH1 C29 H37 N O4 S Cc1cc(c(cc....
63 3CO9 - 3MS C20 H23 N5 O6 S2 CC(C)CCN1C....
64 5CZB ic50 = 0.0257 uM 55W C26 H26 N7 O4 P Cc1ccc(c(c....
65 3CJ3 ic50 = 57 uM SX4 C18 H18 Br Cl N2 O c1ccc(c(c1....
66 3U4R ic50 = 0.039 uM 08F C27 H23 Cl N6 O6 S2 CS(=O)(=O)....
67 3GNW Kd = 0.79 nM XNC C34 H32 F N3 O5 S Cc1cccc(n1....
68 4MK8 ic50 = 1 nM 28Q C25 H30 N2 O4 S CC(C)(C)c1....
69 5TRK - 7HH C23 H19 Cl N2 O5 c1ccc(cc1)....
70 3HHK ic50 = 6 nM 77Z C23 H26 N4 O6 S CC(C)CCN1c....
71 3UPI ic50 = 6 nM 0C2 C25 H21 F2 N3 O5 S C[C@@H]1CO....
72 3D28 ic50 = 1.4 uM B34 C21 H20 N2 O4 S CC(C)[C@H]....
73 4IZ0 ic50 ~ 100 uM 2BI C10 H7 Cl3 N2 O3 S Cc1cc(no1)....
74 2O5D ic50 = 7 uM VR1 C24 H19 F N4 O7 S2 CCc1ccc(o1....
75 3CWJ ic50 < 0.01 uM 321 C22 H24 N4 O6 S3 CC(C)CCN1C....
76 3FQK ic50 = 0.081 uM 79Z C22 H23 F N2 O5 S CNC(=O)c1c....
77 2WHO ic50 = 0.02 uM VGI C20 H15 Br N2 O3 c1cc(cc(c1....
78 4EO6 Kd = 0.002 uM 0S2 C22 H31 N O3 S CC1CCC(CC1....
79 4EO8 Kd = 0.007 uM 0S3 C21 H30 N2 O3 S CC1CCC(CC1....
80 4TLR ic50 = 0.003 uM 33H C24 H33 N O5 S C[C@H](C[C....
81 4J04 ic50 = 11 uM 1JF C13 H7 Cl4 N O4 S c1cc(c(cc1....
82 3G86 ic50 = 0.005 uM T18 C25 H19 F2 N3 O6 S2 CS(=O)(=O)....
83 3QGF - 46F C24 H23 Cl F3 N5 O5 S COc1ccc(cc....
84 2JC1 ic50 = 3.8 uM 698 C24 H30 N2 O5 S CC(C)C[C@]....
85 4DRU Kd = 2.4 nM 0LN C32 H38 N4 O5 S CN1CCCCN(S....
86 2GC8 ic50 = 3.1 uM 885 C12 H15 Cl N2 O4 S Cc1cc(c(cc....
87 4IH6 Kd = 18 uM 1EP C17 H24 N2 O2 CC(C)[C@H]....
88 1GX5 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
89 3H59 - H59 C26 H30 F N3 O6 S2 CCC(C)(C)[....
90 3Q0Z - 23E C38 H38 N4 O5 c1ccc2c(c1....
91 1NHU Ki = 2.2 uM 153 C24 H18 Cl2 F3 N O3 c1ccc(cc1)....
92 1GX6 - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
93 3U4O ic50 = 0.053 uM 08E C20 H15 Cl N4 O3 c1cc2c(cc1....
94 3E51 ic50 = 0.014 uM N35 C21 H28 N6 O6 S2 CC(C)CCN1C....
95 4JU4 ic50 = 0.34 uM 1O3 C19 H13 Br F N O5 S c1ccc(cc1)....
96 2GIQ ic50 = 131 nM NN2 C21 H18 F N3 O4 S c1ccc2c(c1....
97 2FVC ic50 = 32 nM 888 C21 H21 N3 O4 S CC(C)CCN1c....
98 3BR9 ic50 = 0.062 uM DEY C23 H25 N5 O6 S2 CC(C)CCN1C....
99 5TRI - 7HM C22 H16 Cl N O4 c1ccc2c(c1....
100 3SKH ic50 = 0.9 uM 058 C22 H15 Cl F N O2 c1ccc(cc1)....
101 1YVF ic50 = 0.1 uM PH7 C22 H16 Br N O4 c1ccc(cc1)....
102 2BRL - POO C31 H39 N3 O3 C[N@]1CCC[....
103 2HAI ic50 = 0.53 uM PFI C21 H27 F O4 CC(C)Oc1cc....
104 3FRZ - AG0 C29 H37 N5 O3 CCc1cc(cc(....
105 4J02 - 1JE C16 H17 Cl2 N O3 CCC[C@]1(c....
106 3SKE ic50 = 0.032 uM 054 C22 H14 F3 N5 O4 S c1cc2c(cc1....
107 4KBI - 1C0 C28 H25 B F2 N2 O6 S B1(c2c(cc(....
108 3H5S ic50 = 0.005 uM H5S C27 H30 F N3 O6 S2 Cc1cc(ccc1....
109 3UPH ic50 = 15 nM 0C1 C24 H19 F2 N3 O5 S CS(=O)(=O)....
110 4KHM - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
111 4KHR - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
112 3HKW Kd = 38 nM IX6 C30 H32 F N3 O6 S Cc1c(nc(o1....
113 2XI3 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
114 3QGI - 33F C29 H30 F6 N6 O6 S CC[C@H](C)....
115 3QGH - 63F C28 H26 F6 N6 O6 S c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UDP; Similar ligands found: 117
No: Ligand ECFP6 Tc MDL keys Tc
1 UDP 1 1
2 UTP 0.892308 1
3 UNP 0.8 0.970149
4 U5P 0.78125 0.984615
5 U 0.78125 0.984615
6 UPU 0.72973 0.940298
7 2KH 0.722222 0.970149
8 44P 0.720588 0.955882
9 UFM 0.717949 0.941176
10 GDU 0.717949 0.941176
11 URM 0.717949 0.927536
12 660 0.717949 0.927536
13 UPG 0.717949 0.941176
14 GUD 0.717949 0.941176
15 UDP UDP 0.714286 0.939394
16 UPP 0.705128 0.941176
17 UDH 0.705128 0.864865
18 U2F 0.691358 0.888889
19 UFG 0.691358 0.888889
20 UPF 0.691358 0.888889
21 UAD 0.670732 0.941176
22 UDX 0.670732 0.941176
23 3UC 0.658824 0.888889
24 USQ 0.654762 0.820513
25 UGB 0.654762 0.955224
26 UGA 0.654762 0.955224
27 G3N 0.647059 0.914286
28 UDM 0.636364 0.914286
29 URI 0.625 0.863636
30 UD1 0.622222 0.927536
31 UD2 0.622222 0.927536
32 Y6W 0.607143 0.888889
33 CDP 0.605263 0.942029
34 HP7 0.591398 0.941176
35 UD7 0.591398 0.927536
36 MJZ 0.585106 0.914286
37 IUG 0.583333 0.810127
38 F5G 0.578947 0.927536
39 12V 0.578947 0.901408
40 HWU 0.578947 0.901408
41 F5P 0.578947 0.914286
42 UD4 0.578947 0.914286
43 CJB 0.573529 0.820895
44 UDZ 0.571429 0.853333
45 DUD 0.571429 0.913043
46 UP5 0.571429 0.853333
47 U U 0.563218 0.955224
48 EPZ 0.56 0.914286
49 5GW 0.559524 0.942029
50 EPU 0.554455 0.901408
51 EEB 0.554455 0.901408
52 U3P 0.547945 0.939394
53 UA3 0.547945 0.939394
54 4TC 0.544554 0.831169
55 HF4 0.54321 0.942029
56 CTP 0.54321 0.942029
57 CSQ 0.531915 0.851351
58 CSV 0.531915 0.851351
59 DUT 0.52439 0.913043
60 4GW 0.516484 0.915493
61 UMA 0.513761 0.914286
62 U4S 0.513158 0.753425
63 U2P 0.506667 0.954545
64 U2S 0.5 0.767123
65 U3S 0.5 0.753425
66 PUP 0.48913 0.913043
67 U21 0.486957 0.810127
68 U20 0.486957 0.810127
69 U22 0.486957 0.790123
70 DKX 0.486486 0.746479
71 U1S 0.482759 0.75
72 A U 0.481132 0.805195
73 2QR 0.478632 0.822785
74 5FU 0.474359 0.914286
75 G U 0.472222 0.7875
76 8OD 0.47191 0.851351
77 C5G 0.468085 0.888889
78 7XL 0.465909 0.888889
79 U U U U 0.461538 0.940298
80 UMF 0.461538 0.857143
81 G8D 0.460674 0.855263
82 UTP U U U 0.456522 0.895522
83 2TU 0.452055 0.774648
84 4RA 0.451613 0.855263
85 C2G 0.450549 0.901408
86 DU 0.45 0.898551
87 UMP 0.45 0.898551
88 C 0.45 0.927536
89 CAR 0.45 0.927536
90 C5P 0.45 0.927536
91 UAG 0.448 0.864865
92 CDC 0.446809 0.777778
93 5BU 0.444444 0.914286
94 UD0 0.444444 0.844156
95 N3E 0.440476 0.733333
96 UC5 0.440476 0.9
97 UUA 0.438356 0.772727
98 DUP 0.431818 0.887324
99 2GW 0.431373 0.901408
100 M7G 0.430108 0.780488
101 CNU 0.428571 0.927536
102 CDM 0.427083 0.842105
103 H6Y 0.425532 0.851351
104 16B 0.421687 0.888889
105 S5P 0.419753 0.915493
106 8GT 0.419355 0.855263
107 CXY 0.418367 0.888889
108 UPA 0.418182 0.842105
109 U2G 0.410714 0.822785
110 U A A U 0.409836 0.842105
111 UML 0.408759 0.810127
112 UP6 0.407407 0.871429
113 M7M 0.40625 0.771084
114 1GW 0.40367 0.864865
115 BMP 0.402439 0.970149
116 APU 0.401786 0.828947
117 PMP UD1 0.401575 0.7875
Ligand no: 2; Ligand: C C ; Similar ligands found: 51
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 C5P 0.632911 0.942857
7 CAR 0.632911 0.942857
8 C 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 G G G C 0.551724 0.860759
19 7XL 0.543478 0.90411
20 C3P 0.542169 0.901408
21 CSQ 0.539216 0.917808
22 CSV 0.539216 0.917808
23 U U 0.536082 0.914286
24 C2G 0.526316 0.916667
25 AR3 0.525641 0.842857
26 CTN 0.525641 0.842857
27 C5G 0.525253 0.930556
28 CXY 0.52 0.930556
29 CDM 0.515152 0.857143
30 I5A 0.5 0.828571
31 1AA 0.46789 0.893333
32 U U U U 0.46 0.9
33 16B 0.455556 0.878378
34 C2P 0.454545 0.888889
35 C5P SIA 0.454545 0.931507
36 PMT 0.448276 0.814815
37 MCN 0.441667 0.807229
38 UTP U U U 0.441176 0.911765
39 U A A U 0.434109 0.857143
40 G U 0.433333 0.871795
41 GPC 0.427419 0.807229
42 FN5 0.425 0.858974
43 DKZ 0.420455 0.756757
44 2AA 0.418033 0.683673
45 A U 0.416667 0.868421
46 UDP UDP 0.414894 0.926471
47 PCD 0.414062 0.770115
48 91P 0.413223 0.839506
49 A G U U 0.411348 0.860759
50 U A 0.401575 0.857143
51 CSF 0.4 0.858974
Ligand no: 3; Ligand: U A G G ; Similar ligands found: 232
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 A A 0.643478 0.92
12 G G G RPC 0.606299 0.935897
13 ALF 5GP 0.603604 0.901235
14 A A A 0.6 0.871795
15 A G C C 0.598485 0.948718
16 U A C C 0.575758 0.923077
17 G 0.574074 0.947368
18 5GP 0.574074 0.947368
19 GDP AF3 0.57265 0.901235
20 G C 0.569231 0.936709
21 GDP ALF 0.559322 0.901235
22 ALF GDP 0.559322 0.901235
23 GCP G 0.558333 0.934211
24 G G G C 0.555556 0.949367
25 G U 0.553846 0.936709
26 U A 0.552239 0.898734
27 GP2 0.548673 0.9
28 GDP 0.548673 0.935065
29 U A A U 0.546763 0.898734
30 GNH 0.54386 0.923077
31 A C A C 0.540741 0.911392
32 GP3 0.539823 0.961039
33 GSP 0.538462 0.888889
34 G3D 0.538462 0.922078
35 A U 0.538462 0.886076
36 G C C C 0.535714 0.936709
37 GCP 0.529915 0.911392
38 G4P 0.529412 0.922078
39 G2P 0.525424 0.9
40 GPG 0.52459 0.948718
41 GAP 0.521739 0.884615
42 GMV 0.521368 0.911392
43 GTP 0.521368 0.935065
44 GDD 0.52 0.924051
45 GDC 0.52 0.924051
46 GKE 0.52 0.924051
47 GDP 7MG 0.519685 0.974026
48 A U C C 0.517241 0.911392
49 G1R 0.516949 0.923077
50 3GP 0.513514 0.909091
51 GNP 0.512605 0.911392
52 9GM 0.512605 0.911392
53 0O2 0.512195 0.922078
54 ADP PO3 0.504348 0.906667
55 GAV 0.504132 0.9
56 G2R 0.504065 0.9
57 G1R G1R 0.5 0.961538
58 GMP 0.5 0.844156
59 VO4 ADP 0.495798 0.871795
60 ADP VO4 0.495798 0.871795
61 A3P 0.491071 0.881579
62 6CK 0.488372 0.901235
63 YGP 0.488189 0.890244
64 ALF ADP 0.487395 0.839506
65 ADP ALF 0.487395 0.839506
66 AMP 0.486239 0.881579
67 A 0.486239 0.881579
68 Y9Z 0.484375 0.847059
69 ADP BMA 0.483871 0.884615
70 CG2 0.481752 0.901235
71 GTA 0.480916 0.949367
72 GKD 0.480916 0.924051
73 GDR 0.48062 0.924051
74 1YD 0.48062 0.934211
75 GFB 0.48062 0.924051
76 4BW 0.48062 0.934211
77 PAP 0.478632 0.87013
78 GDX 0.477273 0.935897
79 DC DG DA DC 0.477124 0.890244
80 JBT 0.47541 0.770833
81 DAL AMP 0.47541 0.896104
82 ADP 0.473684 0.883117
83 ABM 0.473214 0.835443
84 A2D 0.473214 0.883117
85 MYR AMP 0.472441 0.811765
86 JB2 0.469697 0.924051
87 AT4 0.469565 0.85
88 AN2 0.469565 0.871795
89 GTG 0.469231 0.949367
90 SRA 0.468468 0.8375
91 U2G 0.467153 0.901235
92 GPD 0.466165 0.890244
93 AGS 0.466102 0.839506
94 SAP 0.466102 0.839506
95 CA0 0.465517 0.860759
96 A12 0.464912 0.85
97 BA3 0.464912 0.883117
98 AP2 0.464912 0.85
99 ZGP 0.463768 0.880952
100 B4P 0.46087 0.883117
101 AP5 0.46087 0.883117
102 JB3 0.459854 0.9125
103 ANP 0.458333 0.860759
104 FEG 0.456522 0.891566
105 NGD 0.456522 0.974026
106 PGD O 0.455782 0.840909
107 PPS 0.454545 0.77907
108 4TA 0.453901 0.823529
109 ADX 0.452991 0.77907
110 M33 0.452991 0.848101
111 AU1 0.452991 0.860759
112 AR6 AR6 0.451128 0.907895
113 3AM 0.45045 0.844156
114 HEJ 0.449153 0.883117
115 ACP 0.449153 0.860759
116 ATP 0.449153 0.883117
117 50T 0.449153 0.848101
118 PO4 PO4 A A A A PO4 0.448819 0.893333
119 CAG 0.447552 0.892857
120 TYR AMP 0.44697 0.886076
121 AMP DBH 0.44697 0.884615
122 2MD 0.446809 0.858824
123 DT DA DC DG 0.446429 0.870588
124 ACQ 0.446281 0.860759
125 PAX 0.445946 0.823529
126 AR6 0.445378 0.858974
127 5FA 0.445378 0.883117
128 APR 0.445378 0.858974
129 AQP 0.445378 0.883117
130 PRX 0.445378 0.814815
131 APC 0.445378 0.85
132 WAQ 0.445312 0.829268
133 4AD 0.444444 0.8625
134 ADQ 0.444444 0.860759
135 DC DG DT DA 0.443787 0.870588
136 DG DA DC DG 0.44375 0.891566
137 AMP NAD 0.443662 0.921053
138 1YC 0.443609 0.907895
139 B5Y 0.442748 0.886076
140 5AL 0.442623 0.871795
141 UPA 0.442029 0.851852
142 1ZZ 0.44186 0.790698
143 RBY 0.441667 0.82716
144 AD9 0.441667 0.860759
145 ADV 0.441667 0.82716
146 LPA AMP 0.441176 0.811765
147 DLL 0.440945 0.896104
148 ARG AMP 0.440298 0.890244
149 MAP 0.44 0.839506
150 A22 0.44 0.896104
151 ATF 0.439024 0.85
152 A4P 0.438849 0.858824
153 4UR 0.438849 0.934211
154 4UW 0.437956 0.831325
155 25A 0.436508 0.907895
156 OOB 0.436508 0.896104
157 4UV 0.43609 0.8625
158 2GP 0.435897 0.897436
159 SRP 0.435484 0.85
160 6YZ 0.435484 0.860759
161 9SN 0.435115 0.864198
162 AF3 ADP 3PG 0.434783 0.831325
163 TAT 0.434426 0.85
164 T99 0.434426 0.85
165 AHZ 0.433824 0.833333
166 NAD 0.433566 0.921053
167 A1R 0.433071 0.807229
168 AMO 0.433071 0.85
169 PAJ 0.433071 0.809524
170 SON 0.432203 0.873418
171 3OD 0.430769 0.860759
172 FYA 0.430769 0.848101
173 DA DC DG DA 0.430303 0.879518
174 00A 0.429688 0.851852
175 4UU 0.42963 0.8625
176 TPG 0.42953 0.811111
177 DBG 0.42953 0.936709
178 FE9 0.428571 0.787234
179 A3D 0.427586 0.909091
180 MGD 0.427586 0.858824
181 Z5A 0.426667 0.816092
182 9X8 0.426357 0.817073
183 3UK 0.426357 0.909091
184 OAD 0.426357 0.860759
185 5SV 0.425197 0.776471
186 9ZD 0.425197 0.851852
187 8QN 0.425197 0.871795
188 9ZA 0.425197 0.851852
189 LAD 0.423077 0.809524
190 PR8 0.423077 0.8
191 B5V 0.423077 0.897436
192 139 0.422535 0.821429
193 A3R 0.421875 0.807229
194 4TC 0.421429 0.841463
195 FA5 0.421053 0.873418
196 LMS 0.421053 0.758621
197 DG DG 0.419847 0.925
198 NB8 0.419847 0.819277
199 ME8 0.419847 0.790698
200 PUA 0.418919 0.831325
201 APU 0.41844 0.8625
202 UP5 0.417266 0.8625
203 NXX 0.417266 0.897436
204 DND 0.417266 0.897436
205 25L 0.416667 0.896104
206 MD1 0.416107 0.858824
207 PGD 0.416107 0.890244
208 BGO 0.415493 0.9125
209 AOC 0.413793 0.769231
210 LAQ 0.413043 0.790698
211 G U34 0.412587 0.925
212 T5A 0.412587 0.793103
213 B5M 0.410448 0.886076
214 YAP 0.410448 0.8625
215 YLP 0.410072 0.772727
216 TXA 0.409091 0.85
217 PTJ 0.409091 0.841463
218 JB6 0.409091 0.829268
219 BIS 0.409091 0.829268
220 AHX 0.407692 0.819277
221 DC DG 0.406897 0.879518
222 NAE 0.406667 0.910256
223 IOT 0.405594 0.847059
224 TYM 0.404255 0.873418
225 G4M 0.402516 0.870588
226 ADN 0.401869 0.766234
227 RAB 0.401869 0.766234
228 XYA 0.401869 0.766234
229 7C5 0.40146 0.907895
230 YLC 0.401408 0.790698
231 ZID 0.401316 0.934211
232 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: 45
This union binding pocket(no: 1) in the query (biounit: 1yvz.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2D4V NAD 1.3986
2 2VZZ SCA 2.29358
3 4JR7 GNP 2.40642
4 3W2W ATP 2.48447
5 4AZJ SEP PLP 2.5
6 3LXN MI1 2.51572
7 4O4K 2PK 2.67857
8 6CZY PMP 2.76243
9 1NN5 2DT 2.7907
10 1NN5 ANP 2.7907
11 2Z7R STU 2.80374
12 5LXM ADP 2.82686
13 4FAJ LEU VAL THR LEU VAL PHE VAL 2.83688
14 5X8I SQZ 2.89017
15 6DWD HDV 2.90909
16 3WHB DCC 3.09278
17 5WNL STU 3.21637
18 2R5T ANP 3.21716
19 5J6D 6H5 3.25733
20 3R3V FAH 3.26797
21 5H5F SAM 3.4188
22 1ORR NAD 3.45821
23 3UIM ANP 3.68098
24 4Q9N NAI 3.69128
25 3DAK ANP 3.7931
26 2V1O COA 3.97351
27 5DMZ ADP 4.38356
28 1UVC STE 4.3956
29 5EYG NAP 4.5283
30 1C3Q TZE 4.57746
31 4WNP 3RJ 4.87805
32 4CYD CMP 4.88889
33 4OTH DRN 4.98534
34 5J1J ANP 5.26316
35 6CMJ F6J 5.29595
36 3BBH SFG 5.36585
37 4P7U 1PS 6.25
38 4PL7 ATP 6.81818
39 5T8O 76Z 7.16332
40 2WCJ M21 7.80142
41 3BBD SAH 8.29268
42 3QUR ADP 8.94737
43 3QUR FM4 8.94737
44 3AIA SAM 9.47867
45 3D78 NBB 15.9664
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