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
705.407 n/a [P+](...
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
969.557 n/a [P+](...
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 NON- NUCLEOSIDE ANALOGUE INHIBITOR HEPATITIS C VIRUS NS5B POLYMERASE GENOTYPE 2A NON-NUCLEOSIDE INHIBITOR VIRAL PROTEIN
Ref.: CRYSTAL STRUCTURES OF THE RNA DEPENDENT RNA POLYMERASE GENOTYPE 2A OF HEPATITIS C VIRUS REVEAL TWO CONFORMATIONS AND SUGGEST MECHANISMS OF INHIBITION BY NON-NUCLEOSIDE 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 60 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 42 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 34 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: 110
No: Ligand ECFP6 Tc MDL keys Tc
1 G G 1 1
2 U A G G 0.815534 1
3 G A A A 0.738318 0.986842
4 GDP MG 0.717391 0.935897
5 ALF 5GP 0.709677 0.901235
6 GDP BEF 0.709677 0.9125
7 G G G RPC 0.697248 0.935897
8 BEF GDP 0.6875 0.901235
9 GTP MG 0.6875 0.935897
10 A G C C 0.684211 0.948718
11 G G U 0.682692 0.973684
12 GCP G 0.680412 0.948052
13 G 0.677778 0.947368
14 5GP 0.677778 0.947368
15 GDP AF3 0.666667 0.901235
16 GDP ALF 0.666667 0.901235
17 GDP 0.659574 0.935065
18 GNH 0.652632 0.923077
19 G C 0.651786 0.936709
20 GP3 0.648936 0.961039
21 GSP 0.642857 0.888889
22 G3D 0.642857 0.922078
23 GP2 0.642105 0.9
24 G G G C 0.632479 0.949367
25 G4P 0.63 0.922078
26 GTP 0.622449 0.935065
27 GMV 0.622449 0.911392
28 U G A 0.622047 0.949367
29 G1R 0.616162 0.923077
30 GCP 0.616162 0.911392
31 APC G U 0.615385 0.948052
32 GDP 7MG 0.611111 0.974026
33 G2P 0.61 0.9
34 GNP 0.61 0.911392
35 G C C C 0.606557 0.936709
36 0O2 0.605769 0.922078
37 GPG 0.605769 0.948718
38 3GP 0.602151 0.909091
39 GAV 0.598039 0.9
40 G2R 0.596154 0.9
41 GMP 0.590909 0.844156
42 GKE 0.583333 0.924051
43 GDD 0.583333 0.924051
44 GDC 0.583333 0.924051
45 A G U 0.576923 0.949367
46 6CK 0.572727 0.901235
47 Y9Z 0.568807 0.847059
48 GDR 0.563636 0.924051
49 GFB 0.563636 0.924051
50 YGP 0.559633 0.890244
51 GDX 0.557522 0.935897
52 GTG 0.54955 0.949367
53 GKD 0.548673 0.924051
54 JB2 0.548673 0.924051
55 CG2 0.546219 0.901235
56 G3A 0.544643 0.961039
57 GPD 0.54386 0.890244
58 G5P 0.539823 0.961039
59 I2C FE2 CMO CMO 0.536585 0.840909
60 NGD 0.529412 0.974026
61 U2G 0.529412 0.901235
62 G1R G1R 0.527559 0.961538
63 ZGP 0.525 0.880952
64 PGD O 0.523438 0.840909
65 JB3 0.521008 0.9125
66 FEG 0.516667 0.891566
67 2MD 0.516393 0.858824
68 OMC OMU OMG OMG U 0.510949 0.925926
69 2GP 0.50505 0.897436
70 CAG 0.504 0.892857
71 A A 0.495495 0.907895
72 DBG 0.492308 0.936709
73 MGD 0.492063 0.858824
74 BGO 0.479675 0.9125
75 ATP A A A 0.478261 0.92
76 DG DG 0.477876 0.925
77 MD1 0.476923 0.858824
78 TPG 0.469697 0.811111
79 FE9 0.469231 0.787234
80 PGD 0.465649 0.890244
81 G U34 0.464 0.925
82 GGM 0.456693 0.890244
83 GPX 0.451327 0.884615
84 A A A 0.447368 0.871795
85 DC DG 0.445312 0.879518
86 DGI 0.444444 0.864198
87 P1G 0.443396 0.8375
88 DG 0.442308 0.875
89 DGP 0.442308 0.875
90 P2G 0.438095 0.848101
91 G4M 0.43662 0.870588
92 GPC 0.435115 0.869048
93 GH3 0.433628 0.910256
94 U A C C 0.431818 0.923077
95 DGT 0.428571 0.864198
96 IMP 0.419048 0.921053
97 5GP 5GP 0.418182 0.946667
98 G1G 0.41791 0.9375
99 DG DC 0.416058 0.86747
100 DG DT DC 0.413043 0.83908
101 IDP 0.412844 0.909091
102 SGP 0.411215 0.795181
103 U A A U 0.410072 0.898734
104 PCG 0.409091 0.921053
105 C2E 0.409091 0.934211
106 35G 0.409091 0.921053
107 DC DG DA DC 0.408163 0.890244
108 A U 0.403101 0.886076
109 UCG 0.402878 0.9
110 G7M 0.401869 0.935897
Ligand no: 2; Ligand: CDP; Similar ligands found: 89
No: Ligand ECFP6 Tc MDL keys Tc
1 CDP 1 1
2 CTP 0.895522 1
3 C5P 0.787879 0.985507
4 CAR 0.787879 0.985507
5 C 0.787879 0.985507
6 7XL 0.77027 0.944444
7 C2G 0.74026 0.957747
8 CDC 0.725 0.82716
9 CDP MG 0.712329 0.90411
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 1AA 0.619565 0.906667
16 C C 0.607143 0.929577
17 UDP 0.605263 0.942029
18 I5A 0.602941 0.816901
19 YYY 0.582278 0.90411
20 GCQ 0.560976 0.90411
21 C3P 0.56 0.942857
22 MCN 0.557692 0.819277
23 PMT 0.554455 0.85
24 91P 0.553398 0.851852
25 UTP 0.54321 0.942029
26 2AA 0.542857 0.693878
27 16B 0.538462 0.917808
28 CSV 0.536842 0.905405
29 CSQ 0.536842 0.905405
30 DCP 0.535714 0.90411
31 C2P 0.519481 0.957143
32 PCD 0.517857 0.781609
33 FN5 0.509434 0.871795
34 GPC 0.509091 0.819277
35 CSF 0.504587 0.871795
36 DKZ 0.5 0.746667
37 UNP 0.488372 0.915493
38 TKW 0.4875 0.971429
39 G C 0.481818 0.8375
40 5GW 0.477778 0.890411
41 5HM 0.47561 0.958333
42 DC 0.463415 0.890411
43 DCM 0.463415 0.890411
44 U A C C 0.452174 0.846154
45 UPP 0.451613 0.888889
46 UDH 0.451613 0.844156
47 G8D 0.450549 0.907895
48 U5P 0.45 0.927536
49 C5P SIA 0.447368 0.893333
50 UPG 0.446809 0.888889
51 GUD 0.446809 0.888889
52 GDU 0.446809 0.888889
53 660 0.446809 0.876712
54 URM 0.446809 0.876712
55 UFM 0.446809 0.888889
56 8OD 0.445652 0.855263
57 G G G C 0.444444 0.85
58 UPU 0.444444 0.887324
59 4GW 0.443299 0.866667
60 A G C C 0.440678 0.848101
61 DOC 0.439024 0.890411
62 M7G 0.43617 0.829268
63 U2F 0.43299 0.842105
64 UFG 0.43299 0.842105
65 UPF 0.43299 0.842105
66 2KH 0.431818 0.915493
67 G C C C 0.42623 0.860759
68 CG2 0.421053 0.873418
69 A U C C 0.420635 0.835443
70 G3N 0.42 0.890411
71 UDP UDP 0.418605 0.885714
72 UDX 0.418367 0.888889
73 UAD 0.418367 0.888889
74 44P 0.416667 0.902778
75 3UC 0.415842 0.842105
76 M7M 0.412371 0.797619
77 8GT 0.410526 0.907895
78 V12 0.41 0.75
79 UGB 0.41 0.901408
80 USQ 0.41 0.780488
81 UGA 0.41 0.901408
82 DCP MG 0.408602 0.818182
83 UP5 0.405405 0.857143
84 GEO 0.405063 0.783784
85 CH 0.404762 0.942857
86 UDM 0.403846 0.864865
87 H6Y 0.402062 0.855263
88 NVG 0.401961 0.731707
89 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 G 0.684211 0.948718
8 C C 0.675926 0.883117
9 OMC OMU OMG OMG U 0.673913 0.950617
10 A G U 0.635714 0.974684
11 GPC 0.618321 0.915663
12 A U C C 0.607143 0.936709
13 U A G G 0.598485 0.948718
14 U G A 0.586207 0.974684
15 G G U 0.579365 0.924051
16 CG2 0.575758 0.95
17 G A A A 0.555556 0.936709
18 G3D 0.528926 0.898734
19 U A A U 0.517241 0.924051
20 APC G U 0.510638 0.9
21 G4P 0.508065 0.898734
22 G U34 0.5 0.974684
23 DC DG 0.492857 0.926829
24 0O2 0.492188 0.898734
25 GDP MG 0.491803 0.9125
26 GDP BEF 0.487805 0.890244
27 ALF 5GP 0.487805 0.879518
28 3GP 0.478632 0.886076
29 BEF GDP 0.47619 0.879518
30 GTP MG 0.47619 0.9125
31 CDP MG 0.474138 0.8375
32 DG DC 0.472973 0.914634
33 GCP G 0.472441 0.924051
34 U2G 0.471429 0.95
35 CTP C C C C 0.470588 0.87013
36 CSV 0.465649 0.817073
37 CSQ 0.465649 0.817073
38 GDP AF3 0.465116 0.879518
39 GDP ALF 0.465116 0.879518
40 A U 0.464286 0.911392
41 G 0.458333 0.923077
42 5GP 0.458333 0.923077
43 DC DG DA DC 0.45283 0.914634
44 GDP 0.451613 0.911392
45 GP2 0.451613 0.878049
46 UCG 0.450331 0.949367
47 U U 0.448819 0.833333
48 GNH 0.448 0.9
49 GPG 0.44697 0.901235
50 GSP 0.445312 0.86747
51 GP3 0.443548 0.9125
52 CDP 0.440678 0.848101
53 DC DG DT DA 0.439306 0.894118
54 CAR 0.438596 0.858974
55 C5P 0.438596 0.858974
56 C 0.438596 0.858974
57 GCP 0.4375 0.888889
58 GDP 7MG 0.434783 0.925
59 CGP 0.434483 0.903614
60 DT DA DC DG 0.433526 0.894118
61 2GP 0.429752 0.875
62 GMV 0.429688 0.888889
63 GTP 0.429688 0.911392
64 DA DC DG DA 0.427711 0.915663
65 GAV 0.427481 0.878049
66 7XL 0.427419 0.804878
67 CDC 0.426357 0.752809
68 G1R 0.426357 0.9
69 GMP 0.426087 0.822785
70 G2P 0.423077 0.878049
71 GNP 0.423077 0.888889
72 DG DA DC DG 0.421687 0.915663
73 I2C FE2 CMO CMO 0.42 0.863636
74 CTP 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 91P 0.401361 0.950617
88 BGO 0.401361 0.86747
89 NGD 0.401361 0.925
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: 4
This union binding pocket(no: 1) in the query (biounit: 1yvz.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3R3V FAH 0.009202 0.40733 3.26797
2 1ORR NAD 0.04395 0.40594 3.45821
3 4Q9N NAI 0.03796 0.40907 3.69128
4 4P7U 1PS 0.007008 0.42367 6.25
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