Receptor
PDB id Resolution Class Description Source Keywords
4WTK 2.5 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 CDP 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)...
MN A:603;
A:601;
A:602;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
EDO A:608;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
CL A:604;
Invalid;
none;
submit data
35.453 Cl [Cl-]
PG6 A:606;
Invalid;
none;
submit data
266.331 C12 H26 O6 COCCO...
B3P A:607;
Invalid;
none;
submit data
282.334 C11 H26 N2 O6 C(CNC...
CDP A:605;
Valid;
none;
submit data
403.176 C9 H15 N3 O11 P2 C1=CN...
A G C C T:1;
Valid;
Atoms found LESS than expected: % Diff = 0;
submit data
969.557 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: G G ; Similar ligands found: 104
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 G 0.648936 0.960526
9 5GP 0.648936 0.960526
10 GDP AF3 0.640777 0.890244
11 ALF GDP 0.640777 0.890244
12 GDP ALF 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 9GM 0.586538 0.924051
32 GNP 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 GKE 0.5625 0.936709
42 GDD 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 PGD O 0.530769 0.852273
57 JB2 0.529915 0.936709
58 GPD 0.525424 0.902439
59 2MD 0.524194 0.870588
60 G1R G1R 0.523077 0.949367
61 CG2 0.516129 0.91358
62 U2G 0.512195 0.91358
63 ZGP 0.508065 0.892857
64 U A 0.507812 0.911392
65 JB3 0.504065 0.925
66 FEG 0.5 0.903614
67 MGD 0.5 0.870588
68 NGD 0.5 0.987013
69 CAG 0.5 0.904762
70 2GP 0.485437 0.910256
71 DBG 0.477612 0.949367
72 U A A U 0.470588 0.911392
73 TPG 0.466667 0.822222
74 DG DC 0.466667 0.879518
75 BGO 0.464567 0.925
76 MD1 0.462687 0.870588
77 ATP A A A 0.462185 0.907895
78 DG DG 0.461538 0.91358
79 FE9 0.455224 0.797872
80 PGD 0.451852 0.902439
81 G U34 0.449612 0.91358
82 GGM 0.442748 0.902439
83 GPX 0.435897 0.897436
84 G4M 0.434483 0.882353
85 GPC 0.432836 0.880952
86 DGI 0.428571 0.876543
87 P1G 0.427273 0.85
88 DGP 0.425926 0.8875
89 DG 0.425926 0.8875
90 P2G 0.422018 0.860759
91 DC DG 0.421053 0.869048
92 AKW 0.419847 0.914634
93 GH3 0.418803 0.923077
94 DGT 0.413793 0.876543
95 U U 0.413793 0.797468
96 DA DC DG DA 0.407643 0.891566
97 PCG 0.40708 0.934211
98 C2E 0.40708 0.947368
99 35G 0.40708 0.934211
100 IMP 0.40367 0.934211
101 5GP 5GP 0.403509 0.934211
102 A U 0.401515 0.875
103 G7M 0.4 0.948718
104 U U U U 0.4 0.78481
Ligand no: 2; Ligand: CDP; Similar ligands found: 91
No: Ligand ECFP6 Tc MDL keys Tc
1 CDP 1 1
2 CTP 0.895522 1
3 HF4 0.895522 1
4 CAR 0.787879 0.985507
5 C 0.787879 0.985507
6 C5P 0.787879 0.985507
7 7XL 0.77027 0.944444
8 C2G 0.74026 0.957747
9 CDC 0.725 0.82716
10 C5G 0.707317 0.944444
11 CDM 0.695122 0.894737
12 CXY 0.678571 0.944444
13 CTN 0.636364 0.857143
14 AR3 0.636364 0.857143
15 C C C C 0.623529 0.916667
16 1AA 0.619565 0.906667
17 C C 0.607143 0.929577
18 UDP 0.605263 0.942029
19 I5A 0.602941 0.816901
20 YYY 0.582278 0.90411
21 GCQ 0.560976 0.90411
22 C3P 0.56 0.942857
23 MCN 0.557692 0.819277
24 PMT 0.554455 0.85
25 91P 0.553398 0.851852
26 UTP 0.54321 0.942029
27 2AA 0.542857 0.693878
28 16B 0.538462 0.917808
29 CSV 0.536842 0.905405
30 CSQ 0.536842 0.905405
31 DCP 0.535714 0.90411
32 GTF 0.523256 0.90411
33 C2P 0.519481 0.957143
34 PCD 0.517857 0.781609
35 FN5 0.509434 0.871795
36 GPC 0.509091 0.819277
37 CSF 0.504587 0.871795
38 DKZ 0.5 0.746667
39 UNP 0.488372 0.915493
40 TKW 0.4875 0.971429
41 G C 0.481818 0.8375
42 5GW 0.477778 0.890411
43 5HM 0.47561 0.958333
44 A C A C 0.464912 0.835443
45 DC 0.463415 0.890411
46 DCM 0.463415 0.890411
47 U A C C 0.452174 0.846154
48 UPP 0.451613 0.888889
49 UDH 0.451613 0.844156
50 G8D 0.450549 0.907895
51 U 0.45 0.927536
52 U5P 0.45 0.927536
53 C5P SIA 0.447368 0.893333
54 URM 0.446809 0.876712
55 660 0.446809 0.876712
56 GDU 0.446809 0.888889
57 UFM 0.446809 0.888889
58 GUD 0.446809 0.888889
59 UPG 0.446809 0.888889
60 8OD 0.445652 0.855263
61 G G G C 0.444444 0.85
62 UPU 0.444444 0.887324
63 4GW 0.443299 0.866667
64 A G C C 0.440678 0.848101
65 DOC 0.439024 0.890411
66 M7G 0.43617 0.829268
67 UFG 0.43299 0.842105
68 UPF 0.43299 0.842105
69 U2F 0.43299 0.842105
70 2KH 0.431818 0.915493
71 G C C C 0.42623 0.860759
72 CG2 0.421053 0.873418
73 A U C C 0.420635 0.835443
74 G3N 0.42 0.890411
75 UDP UDP 0.418605 0.885714
76 UAD 0.418367 0.888889
77 UDX 0.418367 0.888889
78 44P 0.416667 0.902778
79 3UC 0.415842 0.842105
80 M7M 0.412371 0.797619
81 8GT 0.410526 0.907895
82 V12 0.41 0.75
83 UGB 0.41 0.901408
84 USQ 0.41 0.780488
85 UGA 0.41 0.901408
86 UP5 0.405405 0.857143
87 GEO 0.405063 0.783784
88 UDM 0.403846 0.864865
89 H6Y 0.402062 0.855263
90 NVG 0.401961 0.731707
91 CTP C C C C 0.4 0.915493
Ligand no: 3; Ligand: A G C C ; Similar ligands found: 91
No: Ligand ECFP6 Tc MDL keys Tc
1 A G C C 1 1
2 G C C C 0.896552 0.987179
3 G G G RPC 0.882883 0.961538
4 G G G C 0.853448 0.974684
5 G C 0.849558 0.987179
6 U A C C 0.690476 0.948718
7 G U 0.682927 0.987179
8 C C 0.675926 0.883117
9 A G U U 0.659574 0.974684
10 A C A C 0.638462 0.936709
11 A G U 0.635714 0.974684
12 C C C C 0.628319 0.871795
13 GPC 0.618321 0.915663
14 A U C C 0.607143 0.936709
15 G G 0.606557 0.936709
16 U A G G 0.598485 0.948718
17 A G 0.590909 0.948718
18 CG2 0.575758 0.95
19 G A A A 0.555556 0.936709
20 G3D 0.528926 0.898734
21 GCP G 0.52381 0.910256
22 U A A U 0.517241 0.924051
23 APC G U 0.510638 0.9
24 G4P 0.508065 0.898734
25 G U34 0.5 0.974684
26 DC DG 0.492857 0.926829
27 0O2 0.492188 0.898734
28 ALF 5GP 0.487805 0.879518
29 3GP 0.478632 0.886076
30 DG DC 0.472973 0.914634
31 U2G 0.471429 0.95
32 CTP C C C C 0.470588 0.87013
33 CSQ 0.465649 0.817073
34 CSV 0.465649 0.817073
35 GDP ALF 0.465116 0.879518
36 GDP AF3 0.465116 0.879518
37 ALF GDP 0.465116 0.879518
38 A U 0.464286 0.911392
39 5GP 0.458333 0.923077
40 G 0.458333 0.923077
41 DC DG DA DC 0.45283 0.914634
42 GDP 0.451613 0.911392
43 GP2 0.451613 0.878049
44 UCG 0.450331 0.949367
45 U U 0.448819 0.833333
46 GNH 0.448 0.9
47 GPG 0.44697 0.901235
48 GSP 0.445312 0.86747
49 GP3 0.443548 0.9125
50 CDP 0.440678 0.848101
51 DC DG DT DA 0.439306 0.894118
52 U A 0.439189 0.924051
53 C 0.438596 0.858974
54 CAR 0.438596 0.858974
55 C5P 0.438596 0.858974
56 GCP 0.4375 0.888889
57 GDP 7MG 0.434783 0.925
58 CGP 0.434483 0.903614
59 DT DA DC DG 0.433526 0.894118
60 2GP 0.429752 0.875
61 GTP 0.429688 0.911392
62 GMV 0.429688 0.888889
63 GAV 0.427481 0.878049
64 7XL 0.427419 0.804878
65 CDC 0.426357 0.752809
66 G1R 0.426357 0.9
67 GMP 0.426087 0.822785
68 DA DC DG DA 0.426035 0.903614
69 GNP 0.423077 0.888889
70 9GM 0.423077 0.888889
71 G2P 0.423077 0.878049
72 DG DA DC DG 0.421687 0.915663
73 CTP 0.418033 0.848101
74 HF4 0.418033 0.848101
75 G2R 0.41791 0.878049
76 GKE 0.413043 0.901235
77 GDC 0.413043 0.901235
78 GDD 0.413043 0.901235
79 CDM 0.412214 0.767442
80 JB2 0.411348 0.901235
81 C5G 0.409091 0.82716
82 6CK 0.407143 0.879518
83 CXY 0.406015 0.82716
84 DG DG 0.404412 0.879518
85 U U U U 0.403101 0.820513
86 Y9Z 0.402878 0.827586
87 NGD 0.401361 0.925
88 BGO 0.401361 0.86747
89 91P 0.401361 0.950617
90 GFB 0.4 0.901235
91 GDR 0.4 0.901235
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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