Receptor
PDB id Resolution Class Description Source Keywords
4WTK 2.5 Å EC: 2.7.7.48 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
n/a n/a
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 = 0.256;
submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YVZ 2.2 Å EC: 2.7.7.48 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 9 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 (120)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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 Kd = 0.46 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 Kd = 14 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 Ki = 0.23 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 Kd = 0.31 uM SX5 C18 H23 Br N2 O4 C[C@@H]1C[....
28 4J0A ic50 = 0.16 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 Ki = 0.15 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 6W4G ic50 = 11.1 uM SL4 C23 H20 F N3 O4 S CC(C)(C)[C....
48 4IH5 Kd = 78 uM 12R C11 H10 N6 c1ccc(cc1)....
49 2HWI ic50 = 3 uM VRX C18 H15 F N2 O4 S CCc1ccc(o1....
50 4MKA ic50 = 1 nM 2AY C26 H26 N2 O6 S CC(C)(C)c1....
51 3VQS ic50 = 0.0178 uM JT1 C28 H23 F7 N6 O4 S2 c1cc(ccc1C....
52 2BRK - CMF C27 H30 N2 O4 c1ccc(cc1)....
53 3CDE ic50 < 0.01 uM N3H C21 H23 N5 O6 S3 CC(C)CCN1C....
54 3CJ0 - SX2 C9 H9 Br N2 O3 c1cc(ncc1B....
55 6MVK - K4J C28 H23 B F2 N2 O6 B(c1ccc(cc....
56 3CVK ic50 < 0.01 uM N34 C21 H29 N5 O6 S2 CC(C)(C)CC....
57 4KAI - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
58 4JU3 ic50 = 0.085 uM 1O1 C21 H17 N O7 S Cc1ccc(cc1....
59 4MK9 ic50 = 9 nM 28R C24 H25 N3 O5 S CC(C)(C)c1....
60 4KE5 - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
61 3MF5 ic50 = 0.042 uM HJZ C24 H24 O2 S CC1CCC(CC1....
62 4KB7 - 690 C29 H28 B F N2 O6 S B1(c2ccccc....
63 5PZN - 8XP C27 H25 F N2 O3 CC(C)(C)NC....
64 4JJU - 1MB C21 H12 F5 N3 O2 c1cc(c(nc1....
65 1OS5 Kd = 0.14 uM NH1 C29 H37 N O4 S Cc1cc(c(cc....
66 3CO9 - 3MS C20 H23 N5 O6 S2 CC(C)CCN1C....
67 5CZB ic50 = 0.0257 uM 55W C26 H26 N7 O4 P Cc1ccc(c(c....
68 3CJ3 ic50 = 57 uM SX4 C18 H18 Br Cl N2 O c1ccc(c(c1....
69 3U4R ic50 = 0.039 uM 08F C27 H23 Cl N6 O6 S2 CS(=O)(=O)....
70 3GNW Kd = 0.79 nM XNC C34 H32 F N3 O5 S Cc1cccc(n1....
71 4MK8 ic50 = 1 nM 28Q C25 H30 N2 O4 S CC(C)(C)c1....
72 5TRK - 7HH C23 H19 Cl N2 O5 c1ccc(cc1)....
73 3HHK ic50 = 6 nM 77Z C23 H26 N4 O6 S CC(C)CCN1c....
74 3UPI ic50 = 6 nM 0C2 C25 H21 F2 N3 O5 S C[C@@H]1CO....
75 3D28 ic50 = 1.4 uM B34 C21 H20 N2 O4 S CC(C)[C@H]....
76 4IZ0 ic50 ~ 100 uM 2BI C10 H7 Cl3 N2 O3 S Cc1cc(no1)....
77 2O5D ic50 = 7 uM VR1 C24 H19 F N4 O7 S2 CCc1ccc(o1....
78 3CWJ ic50 < 0.01 uM 321 C22 H24 N4 O6 S3 CC(C)CCN1C....
79 3FQK ic50 = 0.081 uM 79Z C22 H23 F N2 O5 S CNC(=O)c1c....
80 2WHO ic50 = 0.02 uM VGI C20 H15 Br N2 O3 c1cc(cc(c1....
81 4EO6 Kd = 0.002 uM 0S2 C22 H31 N O3 S CC1CCC(CC1....
82 4EO8 Kd = 0.007 uM 0S3 C21 H30 N2 O3 S CC1CCC(CC1....
83 4TLR ic50 = 0.003 uM 33H C24 H33 N O5 S C[C@H](C[C....
84 4J04 ic50 = 11 uM 1JF C13 H7 Cl4 N O4 S c1cc(c(cc1....
85 3G86 ic50 = 0.005 uM T18 C25 H19 F2 N3 O6 S2 CS(=O)(=O)....
86 3QGF - 46F C24 H23 Cl F3 N5 O5 S COc1ccc(cc....
87 2JC1 ic50 = 3.8 uM 698 C24 H30 N2 O5 S CC(C)C[C@]....
88 4DRU Kd = 2.4 nM 0LN C32 H38 N4 O5 S CN1CCCCN(S....
89 2GC8 ic50 = 3.1 uM 885 C12 H15 Cl N2 O4 S Cc1cc(c(cc....
90 4IH6 Kd = 18 uM 1EP C17 H24 N2 O2 CC(C)[C@H]....
91 1GX5 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
92 3H59 - H59 C26 H30 F N3 O6 S2 CCC(C)(C)[....
93 3Q0Z - 23E C38 H38 N4 O5 c1ccc2c(c1....
94 1NHU Ki = 2.2 uM 153 C24 H18 Cl2 F3 N O3 c1ccc(cc1)....
95 1GX6 - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
96 3U4O ic50 = 0.053 uM 08E C20 H15 Cl N4 O3 c1cc2c(cc1....
97 3E51 ic50 = 0.014 uM N35 C21 H28 N6 O6 S2 CC(C)CCN1C....
98 4JU4 ic50 = 0.34 uM 1O3 C19 H13 Br F N O5 S c1ccc(cc1)....
99 2GIQ ic50 = 131 nM NN2 C21 H18 F N3 O4 S c1ccc2c(c1....
100 2FVC ic50 = 32 nM 888 C21 H21 N3 O4 S CC(C)CCN1c....
101 3BR9 ic50 = 0.062 uM DEY C23 H25 N5 O6 S2 CC(C)CCN1C....
102 6MVP - K4S C26 H24 B F N2 O6 S B(c1ccc(cc....
103 5TRI - 7HM C22 H16 Cl N O4 c1ccc2c(c1....
104 3SKH ic50 = 0.9 uM 058 C22 H15 Cl F N O2 c1ccc(cc1)....
105 1YVF ic50 = 0.1 uM PH7 C22 H16 Br N O4 c1ccc(cc1)....
106 2BRL - POO C31 H39 N3 O3 C[N@]1CCC[....
107 2HAI ic50 = 0.53 uM PFI C21 H27 F O4 CC(C)Oc1cc....
108 3FRZ - AG0 C29 H37 N5 O3 CCc1cc(cc(....
109 4J02 - 1JE C16 H17 Cl2 N O3 CCC[C@]1(c....
110 3SKE ic50 = 0.032 uM 054 C22 H14 F3 N5 O4 S c1cc2c(cc1....
111 4KBI - 1C0 C28 H25 B F2 N2 O6 S B1(c2c(cc(....
112 3H5S ic50 = 0.005 uM H5S C27 H30 F N3 O6 S2 Cc1cc(ccc1....
113 3UPH ic50 = 15 nM 0C1 C24 H19 F2 N3 O5 S CS(=O)(=O)....
114 4KHM - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
115 4KHR - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
116 3HKW Kd = 80 nM IX6 C30 H32 F N3 O6 S Cc1c(nc(o1....
117 6MVO - K4P C27 H23 B Cl F N2 O6 S B1(c2c(cc(....
118 2XI3 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
119 3QGI - 33F C29 H30 F6 N6 O6 S CC[C@H](C)....
120 3QGH - 63F C28 H26 F6 N6 O6 S c1cc(ccc1C....
50% Homology Family (120)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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 Kd = 0.46 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 Kd = 14 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 Ki = 0.23 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 Kd = 0.31 uM SX5 C18 H23 Br N2 O4 C[C@@H]1C[....
28 4J0A ic50 = 0.16 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 Ki = 0.15 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 6W4G ic50 = 11.1 uM SL4 C23 H20 F N3 O4 S CC(C)(C)[C....
48 4IH5 Kd = 78 uM 12R C11 H10 N6 c1ccc(cc1)....
49 2HWI ic50 = 3 uM VRX C18 H15 F N2 O4 S CCc1ccc(o1....
50 4MKA ic50 = 1 nM 2AY C26 H26 N2 O6 S CC(C)(C)c1....
51 3VQS ic50 = 0.0178 uM JT1 C28 H23 F7 N6 O4 S2 c1cc(ccc1C....
52 2BRK - CMF C27 H30 N2 O4 c1ccc(cc1)....
53 3CDE ic50 < 0.01 uM N3H C21 H23 N5 O6 S3 CC(C)CCN1C....
54 3CJ0 - SX2 C9 H9 Br N2 O3 c1cc(ncc1B....
55 6MVK - K4J C28 H23 B F2 N2 O6 B(c1ccc(cc....
56 3CVK ic50 < 0.01 uM N34 C21 H29 N5 O6 S2 CC(C)(C)CC....
57 4KAI - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
58 4JU3 ic50 = 0.085 uM 1O1 C21 H17 N O7 S Cc1ccc(cc1....
59 4MK9 ic50 = 9 nM 28R C24 H25 N3 O5 S CC(C)(C)c1....
60 4KE5 - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
61 3MF5 ic50 = 0.042 uM HJZ C24 H24 O2 S CC1CCC(CC1....
62 4KB7 - 690 C29 H28 B F N2 O6 S B1(c2ccccc....
63 5PZN - 8XP C27 H25 F N2 O3 CC(C)(C)NC....
64 4JJU - 1MB C21 H12 F5 N3 O2 c1cc(c(nc1....
65 1OS5 Kd = 0.14 uM NH1 C29 H37 N O4 S Cc1cc(c(cc....
66 3CO9 - 3MS C20 H23 N5 O6 S2 CC(C)CCN1C....
67 5CZB ic50 = 0.0257 uM 55W C26 H26 N7 O4 P Cc1ccc(c(c....
68 3CJ3 ic50 = 57 uM SX4 C18 H18 Br Cl N2 O c1ccc(c(c1....
69 3U4R ic50 = 0.039 uM 08F C27 H23 Cl N6 O6 S2 CS(=O)(=O)....
70 3GNW Kd = 0.79 nM XNC C34 H32 F N3 O5 S Cc1cccc(n1....
71 4MK8 ic50 = 1 nM 28Q C25 H30 N2 O4 S CC(C)(C)c1....
72 5TRK - 7HH C23 H19 Cl N2 O5 c1ccc(cc1)....
73 3HHK ic50 = 6 nM 77Z C23 H26 N4 O6 S CC(C)CCN1c....
74 3UPI ic50 = 6 nM 0C2 C25 H21 F2 N3 O5 S C[C@@H]1CO....
75 3D28 ic50 = 1.4 uM B34 C21 H20 N2 O4 S CC(C)[C@H]....
76 4IZ0 ic50 ~ 100 uM 2BI C10 H7 Cl3 N2 O3 S Cc1cc(no1)....
77 2O5D ic50 = 7 uM VR1 C24 H19 F N4 O7 S2 CCc1ccc(o1....
78 3CWJ ic50 < 0.01 uM 321 C22 H24 N4 O6 S3 CC(C)CCN1C....
79 3FQK ic50 = 0.081 uM 79Z C22 H23 F N2 O5 S CNC(=O)c1c....
80 2WHO ic50 = 0.02 uM VGI C20 H15 Br N2 O3 c1cc(cc(c1....
81 4EO6 Kd = 0.002 uM 0S2 C22 H31 N O3 S CC1CCC(CC1....
82 4EO8 Kd = 0.007 uM 0S3 C21 H30 N2 O3 S CC1CCC(CC1....
83 4TLR ic50 = 0.003 uM 33H C24 H33 N O5 S C[C@H](C[C....
84 4J04 ic50 = 11 uM 1JF C13 H7 Cl4 N O4 S c1cc(c(cc1....
85 3G86 ic50 = 0.005 uM T18 C25 H19 F2 N3 O6 S2 CS(=O)(=O)....
86 3QGF - 46F C24 H23 Cl F3 N5 O5 S COc1ccc(cc....
87 2JC1 ic50 = 3.8 uM 698 C24 H30 N2 O5 S CC(C)C[C@]....
88 4DRU Kd = 2.4 nM 0LN C32 H38 N4 O5 S CN1CCCCN(S....
89 2GC8 ic50 = 3.1 uM 885 C12 H15 Cl N2 O4 S Cc1cc(c(cc....
90 4IH6 Kd = 18 uM 1EP C17 H24 N2 O2 CC(C)[C@H]....
91 1GX5 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
92 3H59 - H59 C26 H30 F N3 O6 S2 CCC(C)(C)[....
93 3Q0Z - 23E C38 H38 N4 O5 c1ccc2c(c1....
94 1NHU Ki = 2.2 uM 153 C24 H18 Cl2 F3 N O3 c1ccc(cc1)....
95 1GX6 - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
96 3U4O ic50 = 0.053 uM 08E C20 H15 Cl N4 O3 c1cc2c(cc1....
97 3E51 ic50 = 0.014 uM N35 C21 H28 N6 O6 S2 CC(C)CCN1C....
98 4JU4 ic50 = 0.34 uM 1O3 C19 H13 Br F N O5 S c1ccc(cc1)....
99 2GIQ ic50 = 131 nM NN2 C21 H18 F N3 O4 S c1ccc2c(c1....
100 2FVC ic50 = 32 nM 888 C21 H21 N3 O4 S CC(C)CCN1c....
101 3BR9 ic50 = 0.062 uM DEY C23 H25 N5 O6 S2 CC(C)CCN1C....
102 6MVP - K4S C26 H24 B F N2 O6 S B(c1ccc(cc....
103 5TRI - 7HM C22 H16 Cl N O4 c1ccc2c(c1....
104 3SKH ic50 = 0.9 uM 058 C22 H15 Cl F N O2 c1ccc(cc1)....
105 1YVF ic50 = 0.1 uM PH7 C22 H16 Br N O4 c1ccc(cc1)....
106 2BRL - POO C31 H39 N3 O3 C[N@]1CCC[....
107 2HAI ic50 = 0.53 uM PFI C21 H27 F O4 CC(C)Oc1cc....
108 3FRZ - AG0 C29 H37 N5 O3 CCc1cc(cc(....
109 4J02 - 1JE C16 H17 Cl2 N O3 CCC[C@]1(c....
110 3SKE ic50 = 0.032 uM 054 C22 H14 F3 N5 O4 S c1cc2c(cc1....
111 4KBI - 1C0 C28 H25 B F2 N2 O6 S B1(c2c(cc(....
112 3H5S ic50 = 0.005 uM H5S C27 H30 F N3 O6 S2 Cc1cc(ccc1....
113 3UPH ic50 = 15 nM 0C1 C24 H19 F2 N3 O5 S CS(=O)(=O)....
114 4KHM - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
115 4KHR - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
116 3HKW Kd = 80 nM IX6 C30 H32 F N3 O6 S Cc1c(nc(o1....
117 6MVO - K4P C27 H23 B Cl F N2 O6 S B1(c2c(cc(....
118 2XI3 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
119 3QGI - 33F C29 H30 F6 N6 O6 S CC[C@H](C)....
120 3QGH - 63F C28 H26 F6 N6 O6 S c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: G G ; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Ligand no: 2; Ligand: CDP; Similar ligands found: 100
No: Ligand ECFP6 Tc MDL keys Tc
1 CDP 1 1
2 HF4 0.895522 1
3 CTP 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 0RC 0.77027 0.918919
9 2TM 0.743243 0.958333
10 C2G 0.74026 0.957747
11 CDC 0.725 0.82716
12 CDP MG 0.722222 0.942857
13 C5G 0.707317 0.944444
14 CDM 0.695122 0.894737
15 CXY 0.678571 0.944444
16 AR3 0.636364 0.857143
17 CTN 0.636364 0.857143
18 1AA 0.619565 0.906667
19 A7R 0.606383 0.931507
20 UDP 0.605263 0.942029
21 I5A 0.602941 0.816901
22 YYY 0.582278 0.90411
23 CDP RB0 0.577778 0.917808
24 GCQ 0.560976 0.90411
25 C3P 0.56 0.942857
26 MCN 0.557692 0.819277
27 PMT 0.554455 0.85
28 91P 0.553398 0.851852
29 UTP 0.54321 0.942029
30 2AA 0.542857 0.693878
31 16B 0.538462 0.917808
32 CSV 0.536842 0.905405
33 CSQ 0.536842 0.905405
34 U5F 0.536585 0.942029
35 DCP 0.535714 0.90411
36 GTF 0.523256 0.90411
37 C2P 0.519481 0.957143
38 PCD 0.517857 0.781609
39 FZQ 0.511364 0.797619
40 FN5 0.509434 0.871795
41 GPC 0.509091 0.819277
42 CSF 0.504587 0.871795
43 DKZ 0.5 0.746667
44 NCC 0.495413 0.918919
45 HQ5 0.48913 0.758621
46 UNP 0.488372 0.915493
47 DCT 0.488372 0.90411
48 TKW 0.4875 0.971429
49 G G 6MZ C 0.486239 0.814815
50 G C 0.481818 0.8375
51 5GW 0.477778 0.890411
52 5HM 0.47561 0.958333
53 BUP 0.471264 0.878378
54 YSC 0.469388 0.767442
55 DCM 0.463415 0.890411
56 DC 0.463415 0.890411
57 UPP 0.451613 0.888889
58 UDH 0.451613 0.844156
59 G8D 0.450549 0.907895
60 U 0.45 0.927536
61 U5P 0.45 0.927536
62 C5P SIA 0.447368 0.893333
63 660 0.446809 0.876712
64 UFM 0.446809 0.888889
65 GDU 0.446809 0.888889
66 URM 0.446809 0.876712
67 UPG 0.446809 0.888889
68 8OD 0.445652 0.855263
69 0KX 0.444444 0.88
70 UPU 0.444444 0.887324
71 4GW 0.443299 0.866667
72 DOC 0.439024 0.890411
73 M7G 0.43617 0.829268
74 U2F 0.43299 0.842105
75 UFG 0.43299 0.842105
76 UPF 0.43299 0.842105
77 2KH 0.431818 0.915493
78 AWU 0.427083 0.888889
79 CG2 0.421053 0.873418
80 G3N 0.42 0.890411
81 UDP UDP 0.418605 0.885714
82 UDX 0.418367 0.888889
83 UAD 0.418367 0.888889
84 44P 0.416667 0.902778
85 3UC 0.415842 0.842105
86 DCP MG 0.413043 0.851351
87 M7M 0.412371 0.797619
88 8GT 0.410526 0.907895
89 V12 0.41 0.75
90 UGB 0.41 0.901408
91 UGA 0.41 0.901408
92 USQ 0.41 0.780488
93 UGF 0.405941 0.853333
94 UP5 0.405405 0.857143
95 GEO 0.405063 0.783784
96 UDM 0.403846 0.864865
97 H6Y 0.402062 0.855263
98 NVG 0.401961 0.731707
99 CTP C C C C 0.4 0.915493
100 6MZ C U 0.4 0.814815
Ligand no: 3; Ligand: A G C C ; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: G G ; Similar ligands found: 8
No: Ligand Similarity coefficient
1 G G 1.0000
2 A G 0.9840
3 G A 0.9812
4 A A 0.9637
5 C G 0.9457
6 C2E 0.9210
7 2BA 0.9000
8 C U 0.8882
Ligand no: 2; Ligand: CDP; Similar ligands found: 38
No: Ligand Similarity coefficient
1 DUD 0.9790
2 TBD 0.9634
3 TYD 0.9611
4 ADP 0.9333
5 D4D 0.9313
6 DUN 0.9274
7 ADX 0.9253
8 IDP 0.9252
9 BEF ADP 0.9235
10 AU1 0.9225
11 AN2 0.9215
12 ADP MG 0.9194
13 UMP 0.9193
14 AP2 0.9182
15 A12 0.9182
16 DGI 0.9158
17 M33 0.9122
18 CUU 0.9102
19 GDP 0.9093
20 AMP 0.9080
21 U3S 0.9071
22 DAT 0.9016
23 TMP 0.8942
24 U1S 0.8914
25 CH 0.8874
26 H2U 0.8816
27 2A5 0.8762
28 DU 0.8746
29 SON 0.8726
30 SSA 0.8707
31 AZD 0.8684
32 7D3 0.8672
33 T3S 0.8656
34 DDN 0.8643
35 DUT 0.8631
36 AMZ 0.8619
37 C8M 0.8613
38 BMP 0.8569
Ligand no: 3; Ligand: A G C C ; Similar ligands found: 0
No: Ligand Similarity coefficient
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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