Receptor
PDB id Resolution Class Description Source Keywords
1GX6 1.85 Å EC: 3.4.22.- HEPATITIS C VIRUS RNA POLYMERASE IN COMPLEX WITH UTP AND MANGANESE HEPATITIS C VIRUS (ISOLATE BK) POLYMERASE RNA-DEPENDENT RNA POLYMERASE VIRUS REPLICATION INITIATION POLYPROTEIN GLYCOPROTEIN TRANSFERASE RNA-DIRECTED RNA POLYMERASE
Ref.: A STRUCTURAL ANALYSIS OF THE HEPATITIS C VIRUS RNA POLYMERASE IN COMPLEX WITH RIBONUCLEOTIDES J.VIROL. V. 76 3482 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:3001;
A:3002;
A:3003;
A:3004;
A:3005;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
 submit data
54.938 Mn [Mn+2...
UTP A:1001;
A:1002;
A:1003;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
484.141 C9 H15 N2 O15 P3 C1=CN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MIB 2.3 Å EC: 3.4.22.- HEPATITIS C VIRUS POLYMERASE NS5B GENOTYPE 1B (BK) IN COMPLE COMPOUND 48 (N-({(3S)-1-[6-TERT-BUTYL-5-METHOXY-8-(2-OXO-1,D IHYDROPYRIDIN-3-YL)QUINOLIN-3-YL]PYRROLIDIN-3-YL}METHYL) ME THANESULFONAMIDE) HEPATITIS C VIRUS POLYMERASE TRANSFERASE NS5B TRANSFERASE-TRANSFERASE INHIBCOMPLEX
Ref.: DISCOVERY OF N-[4-[6-TERT-BUTYL-5-METHOXY-8-(6-METHOXY-2-OXO-1H-3-YL)-3-QUINOLYL]PHENYL]METHANESULFONAMIDE (RG7109) POTENT INHIBITOR OF THE HEPATITIS C VIRUS NS5B POLY J.MED.CHEM. V. 57 1914 2014
Members (107)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4JU6 ic50 = 0.67 uM 1O6 C24 H29 N O4 CC1CCC(CC1....
2 3UDL - KLI C31 H26 F5 N5 O2 CN1CCN(CC1....
3 3CJ5 Kd = 0.46 uM SX6 C22 H30 Br N3 O4 C[C@H]1C[C....
4 3SKA ic50 = 0.017 uM 053 C21 H15 F3 N4 O3 c1cc2c(cc1....
5 2JC0 ic50 = 20 uM 699 C22 H22 F3 N O5 S CC(C)C[C@]....
6 5PZK - 2N5 C20 H21 F N2 O5 S CC(C)Oc1cc....
7 2GIR ic50 = 140 nM NN3 C22 H27 N O3 S CC1CCC(CC1....
8 3TYV ic50 = 0.008 uM HI3 C25 H20 F3 N3 O4 S Cc1cc2c(cc....
9 3H2L - YAK C23 H23 F N4 O6 S2 CS(=O)(=O)....
10 4IH7 Kd = 5.8 uM 1ER C15 H17 N O CC(C)(C)c1....
11 3CIZ - SX1 C7 H6 Br N O2 c1cc(c(cc1....
12 4J06 ic50 = 4.6 uM 1JG C11 H7 Br Cl N O4 S2 c1cc(c(cc1....
13 3HKY Kd = 2.3 nM IX6 C30 H32 F N3 O6 S Cc1c(nc(o1....
14 3PHE ic50 = 0.016 uM C9A C30 H29 Cl F N3 O5 S CN1CCN(CC1....
15 3CJ2 Kd = 14 uM SX3 C14 H19 Br N2 O C[C@@H]1C[....
16 4J08 ic50 = 0.22 uM 1JH C20 H17 N O5 S Cc1ccc(cc1....
17 3BSA - 1PD C21 H22 N6 O6 S2 CC(C)CCN1C....
18 3LKH ic50 = 0.8 uM LT6 C23 H29 F N2 O4 CCCCN(C)C(....
19 2D3Z Ki = 0.23 uM FIH C18 H14 F N O4 S2 Cc1ccc(cc1....
20 3FQL Kd = 0.071 uM 79Z C22 H23 F N2 O5 S CNC(=O)c1c....
21 3CJ4 Kd = 0.31 uM SX5 C18 H23 Br N2 O4 C[C@@H]1C[....
22 4J0A ic50 = 0.16 uM 1JL C20 H17 N O5 S Cc1ccc(cc1....
23 3GYN ic50 = 0.047 uM B42 C24 H34 N4 O6 S2 CC(C)CC[C@....
24 4MKB ic50 = 3 nM 28V C24 H27 N3 O4 S CC(C)(C)c1....
25 4JVQ ic50 = 0.63 uM 1ML C32 H36 N2 O6 CC1CCC(CC1....
26 5PZL - 8XV C23 H21 F N4 O6 S c1cc2c(cc1....
27 2I1R ic50 = 9.7 uM VXR C18 H15 F N6 O2 S CCc1ccc(o1....
28 2D41 Ki = 0.15 uM SNH C19 H17 N O5 S3 Cc1ccc(c(c....
29 2WCX ic50 = 0.025 uM VGC C20 H21 N O2 S Cn1c2cc(sc....
30 2HWH ic50 = 2 uM RNA C16 H14 N2 O4 S2 Cc1ccc(cc1....
31 3H5U ic50 = 0.003 uM H5U C24 H26 F N3 O6 S2 CC(C)(C)[C....
32 6MVQ - K4M C27 H21 B F2 N4 O4 B(c1ccc(cc....
33 2DXS ic50 = 0.046 uM JTP C27 H30 N2 O4 CC(C)(C(=O....
34 3D5M ic50 < 0.01 uM 4MS C24 H25 Cl F N3 O6 S2 CC(C)(C)[C....
35 2YOJ ic50 = 5 nM 8Y6 C25 H14 F2 N4 O5 c1coc2c1c(....
36 4MIB ic50 = 0.2 nM 28M C25 H32 N4 O4 S CC(C)(C)c1....
37 4JJS - 1M9 C25 H28 F3 N O4 CC1CCC(CC1....
38 2D3U Ki = 0.12 uM CCT C19 H14 N2 O4 S2 Cc1ccccc1S....
39 4JU7 ic50 = 0.67 uM 1O6 C24 H29 N O4 CC1CCC(CC1....
40 3H98 ic50 < 0.005 uM B5P C19 H22 N6 O6 S2 CC(C)CCN1c....
41 6W4G ic50 = 11.1 uM SL4 C23 H20 F N3 O4 S CC(C)(C)[C....
42 4IH5 Kd = 78 uM 12R C11 H10 N6 c1ccc(cc1)....
43 2HWI ic50 = 3 uM VRX C18 H15 F N2 O4 S CCc1ccc(o1....
44 4MKA ic50 = 1 nM 2AY C26 H26 N2 O6 S CC(C)(C)c1....
45 3VQS ic50 = 0.0178 uM JT1 C28 H23 F7 N6 O4 S2 c1cc(ccc1C....
46 2BRK - CMF C27 H30 N2 O4 c1ccc(cc1)....
47 3CDE ic50 < 0.01 uM N3H C21 H23 N5 O6 S3 CC(C)CCN1C....
48 3CJ0 - SX2 C9 H9 Br N2 O3 c1cc(ncc1B....
49 6MVK - K4J C28 H23 B F2 N2 O6 B(c1ccc(cc....
50 3CVK ic50 < 0.01 uM N34 C21 H29 N5 O6 S2 CC(C)(C)CC....
51 4KAI - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
52 4JU3 ic50 = 0.085 uM 1O1 C21 H17 N O7 S Cc1ccc(cc1....
53 4MK9 ic50 = 9 nM 28R C24 H25 N3 O5 S CC(C)(C)c1....
54 4KE5 - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
55 3MF5 ic50 = 0.042 uM HJZ C24 H24 O2 S CC1CCC(CC1....
56 4KB7 - 690 C29 H28 B F N2 O6 S B1(c2ccccc....
57 5PZN - 8XP C27 H25 F N2 O3 CC(C)(C)NC....
58 4JJU - 1MB C21 H12 F5 N3 O2 c1cc(c(nc1....
59 1OS5 Kd = 0.14 uM NH1 C29 H37 N O4 S Cc1cc(c(cc....
60 3CO9 - 3MS C20 H23 N5 O6 S2 CC(C)CCN1C....
61 5CZB ic50 = 0.0257 uM 55W C26 H26 N7 O4 P Cc1ccc(c(c....
62 3CJ3 ic50 = 57 uM SX4 C18 H18 Br Cl N2 O c1ccc(c(c1....
63 3U4R ic50 = 0.039 uM 08F C27 H23 Cl N6 O6 S2 CS(=O)(=O)....
64 3GNW Kd = 0.79 nM XNC C34 H32 F N3 O5 S Cc1cccc(n1....
65 4MK8 ic50 = 1 nM 28Q C25 H30 N2 O4 S CC(C)(C)c1....
66 5TRK - 7HH C23 H19 Cl N2 O5 c1ccc(cc1)....
67 3HHK ic50 = 6 nM 77Z C23 H26 N4 O6 S CC(C)CCN1c....
68 3UPI ic50 = 6 nM 0C2 C25 H21 F2 N3 O5 S C[C@@H]1CO....
69 3D28 ic50 = 1.4 uM B34 C21 H20 N2 O4 S CC(C)[C@H]....
70 4IZ0 ic50 ~ 100 uM 2BI C10 H7 Cl3 N2 O3 S Cc1cc(no1)....
71 2O5D ic50 = 7 uM VR1 C24 H19 F N4 O7 S2 CCc1ccc(o1....
72 3CWJ ic50 < 0.01 uM 321 C22 H24 N4 O6 S3 CC(C)CCN1C....
73 3FQK ic50 = 0.081 uM 79Z C22 H23 F N2 O5 S CNC(=O)c1c....
74 2WHO ic50 = 0.02 uM VGI C20 H15 Br N2 O3 c1cc(cc(c1....
75 4EO6 Kd = 0.002 uM 0S2 C22 H31 N O3 S CC1CCC(CC1....
76 4EO8 Kd = 0.007 uM 0S3 C21 H30 N2 O3 S CC1CCC(CC1....
77 4TLR ic50 = 0.003 uM 33H C24 H33 N O5 S C[C@H](C[C....
78 4J04 ic50 = 11 uM 1JF C13 H7 Cl4 N O4 S c1cc(c(cc1....
79 3G86 ic50 = 0.005 uM T18 C25 H19 F2 N3 O6 S2 CS(=O)(=O)....
80 3QGF - 46F C24 H23 Cl F3 N5 O5 S COc1ccc(cc....
81 2JC1 ic50 = 3.8 uM 698 C24 H30 N2 O5 S CC(C)C[C@]....
82 4DRU Kd = 2.4 nM 0LN C32 H38 N4 O5 S CN1CCCCN(S....
83 2GC8 ic50 = 3.1 uM 885 C12 H15 Cl N2 O4 S Cc1cc(c(cc....
84 4IH6 Kd = 18 uM 1EP C17 H24 N2 O2 CC(C)[C@H]....
85 1GX5 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
86 3H59 - H59 C26 H30 F N3 O6 S2 CCC(C)(C)[....
87 3Q0Z - 23E C38 H38 N4 O5 c1ccc2c(c1....
88 1NHU Ki = 2.2 uM 153 C24 H18 Cl2 F3 N O3 c1ccc(cc1)....
89 1GX6 - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
90 3U4O ic50 = 0.053 uM 08E C20 H15 Cl N4 O3 c1cc2c(cc1....
91 3E51 ic50 = 0.014 uM N35 C21 H28 N6 O6 S2 CC(C)CCN1C....
92 4JU4 ic50 = 0.34 uM 1O3 C19 H13 Br F N O5 S c1ccc(cc1)....
93 2GIQ ic50 = 131 nM NN2 C21 H18 F N3 O4 S c1ccc2c(c1....
94 2FVC ic50 = 32 nM 888 C21 H21 N3 O4 S CC(C)CCN1c....
95 3BR9 ic50 = 0.062 uM DEY C23 H25 N5 O6 S2 CC(C)CCN1C....
96 6MVP - K4S C26 H24 B F N2 O6 S B(c1ccc(cc....
97 5TRI - 7HM C22 H16 Cl N O4 c1ccc2c(c1....
98 3SKH ic50 = 0.9 uM 058 C22 H15 Cl F N O2 c1ccc(cc1)....
99 1YVF ic50 = 0.1 uM PH7 C22 H16 Br N O4 c1ccc(cc1)....
100 2BRL - POO C31 H39 N3 O3 C[N@]1CCC[....
101 2HAI ic50 = 0.53 uM PFI C21 H27 F O4 CC(C)Oc1cc....
102 3FRZ - AG0 C29 H37 N5 O3 CCc1cc(cc(....
103 4J02 - 1JE C16 H17 Cl2 N O3 CCC[C@]1(c....
104 3SKE ic50 = 0.032 uM 054 C22 H14 F3 N5 O4 S c1cc2c(cc1....
105 4KBI - 1C0 C28 H25 B F2 N2 O6 S B1(c2c(cc(....
106 3H5S ic50 = 0.005 uM H5S C27 H30 F N3 O6 S2 Cc1cc(ccc1....
107 3UPH ic50 = 15 nM 0C1 C24 H19 F2 N3 O5 S CS(=O)(=O)....
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: UTP; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 UTP 1 1
2 U5F 0.984375 1
3 UDP 0.892308 1
4 UNP 0.767123 0.970149
5 U5P 0.746269 0.984615
6 U 0.746269 0.984615
7 UFM 0.7125 0.941176
8 UPG 0.7125 0.941176
9 GDU 0.7125 0.941176
10 UPU 0.701299 0.940298
11 UDH 0.7 0.864865
12 UPP 0.7 0.941176
13 2KH 0.693333 0.970149
14 URM 0.691358 0.927536
15 660 0.691358 0.927536
16 44P 0.690141 0.955882
17 UFG 0.686747 0.888889
18 U2F 0.686747 0.888889
19 UPF 0.686747 0.888889
20 AWU 0.682927 0.941176
21 UAD 0.666667 0.941176
22 UDX 0.666667 0.941176
23 UDP UDP 0.662162 0.939394
24 3UC 0.655172 0.888889
25 UGA 0.651163 0.955224
26 UGB 0.651163 0.955224
27 USQ 0.651163 0.820513
28 UGF 0.643678 0.901408
29 G3N 0.643678 0.914286
30 HF4 0.620253 0.942029
31 CTP 0.620253 0.942029
32 UD2 0.619565 0.927536
33 UD1 0.619565 0.927536
34 UDM 0.615385 0.914286
35 BUP 0.6125 0.928571
36 UP5 0.602041 0.853333
37 DUT 0.6 0.913043
38 URI 0.597015 0.863636
39 HP7 0.589474 0.941176
40 UD7 0.589474 0.927536
41 Y6W 0.586207 0.888889
42 MJZ 0.583333 0.914286
43 UD4 0.57732 0.914286
44 F5G 0.57732 0.927536
45 12V 0.57732 0.901408
46 HWU 0.57732 0.901408
47 F5P 0.57732 0.914286
48 UDP GAL 0.573034 0.913043
49 IUG 0.565657 0.810127
50 EPZ 0.558824 0.914286
51 UDZ 0.554455 0.853333
52 EPU 0.553398 0.901408
53 EEB 0.553398 0.901408
54 CJB 0.549296 0.820895
55 CDP 0.54321 0.942029
56 4TC 0.528846 0.831169
57 U3P 0.526316 0.939394
58 UA3 0.526316 0.939394
59 CSV 0.515464 0.851351
60 CSQ 0.515464 0.851351
61 UMA 0.513514 0.914286
62 U4S 0.512821 0.753425
63 DUD 0.512195 0.913043
64 5GW 0.505618 0.942029
65 U2S 0.5 0.767123
66 U3S 0.5 0.753425
67 FZK 0.494382 0.777778
68 H6Y 0.48913 0.851351
69 U21 0.487179 0.810127
70 U2P 0.487179 0.954545
71 U20 0.487179 0.810127
72 U22 0.487179 0.790123
73 4GW 0.484211 0.915493
74 8GT 0.483516 0.855263
75 U1S 0.483146 0.75
76 2QR 0.478992 0.822785
77 PUP 0.473684 0.913043
78 C5G 0.46875 0.888889
79 DKX 0.467532 0.746479
80 0RC 0.466667 0.864865
81 LSU 0.457447 0.738095
82 5FU 0.45679 0.914286
83 4RA 0.452381 0.855263
84 C2G 0.451613 0.901408
85 7XL 0.450549 0.888889
86 UAG 0.448819 0.864865
87 MGT 0.447917 0.780488
88 UD0 0.445312 0.844156
89 2TM 0.444444 0.902778
90 UMF 0.444444 0.857143
91 YSU 0.44 0.746988
92 2TU 0.434211 0.774648
93 CAR 0.433735 0.927536
94 C5P 0.433735 0.927536
95 C 0.433735 0.927536
96 UMP 0.433735 0.898551
97 DU 0.433735 0.898551
98 2GW 0.432692 0.901408
99 G8D 0.430108 0.855263
100 CDM 0.428571 0.842105
101 TTP 0.428571 0.875
102 5BU 0.428571 0.914286
103 UTP U U U 0.427083 0.895522
104 8OD 0.425532 0.851351
105 N3E 0.425287 0.733333
106 UC5 0.425287 0.9
107 91P 0.424779 0.802469
108 UUA 0.421053 0.772727
109 CXY 0.42 0.888889
110 PRT 0.419048 0.813333
111 CDC 0.418367 0.777778
112 1GW 0.418182 0.864865
113 DUP 0.417582 0.887324
114 CNU 0.413793 0.927536
115 DCP 0.413043 0.849315
116 UML 0.410072 0.810127
117 UPA 0.40708 0.842105
118 16B 0.406977 0.888889
119 D3T 0.406593 0.875
120 S5P 0.404762 0.915493
121 BMP 0.404762 0.970149
122 GTF 0.404255 0.849315
123 U2G 0.4 0.822785
Similar Ligands (3D)
Ligand no: 1; Ligand: UTP; Similar ligands found: 39
No: Ligand Similarity coefficient
1 DCP MG 0.9518
2 DCT 0.9455
3 ANP 0.9434
4 ATP 0.9337
5 BEF ADP 0.9318
6 DTP 0.9313
7 ACP 0.9261
8 AGS 0.9231
9 GTP 0.9210
10 GNP 0.9203
11 DUT MG 0.9178
12 3AT 0.9158
13 GSP 0.9143
14 F6G 0.9104
15 APC 0.9039
16 GDP BEF 0.9026
17 GCP 0.9022
18 BEF GDP 0.9003
19 ADP ALF 0.8993
20 DBG 0.8957
21 GDP ALF 0.8949
22 GH3 0.8948
23 9GM 0.8937
24 ALF GDP 0.8931
25 GDP AF3 0.8890
26 HQ5 0.8790
27 DGT 0.8773
28 HEJ 0.8768
29 TAT 0.8726
30 CDP MG 0.8720
31 L3U 0.8714
32 TYD 0.8698
33 ATF 0.8669
34 0KX 0.8668
35 ADP BEF 0.8633
36 ADP 0.8603
37 YYY 0.8596
38 JSQ 0.8556
39 ADP AF3 0.8554
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MIB; Ligand: 28M; 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: 4mib.bio2) has 65 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4MIB; Ligand: 28M; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4mib.bio1) has 79 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback