Receptor
PDB id Resolution Class Description Source Keywords
1gx5 1.7 Å EC: 3.4.22.- HEPATITIS C VIRUS RNA POLYMERASE IN COMPLEX WITH GTP AND MANGANESE HEPATITIS C VIRUS (ISOLATE BK) TRANSFERASE POLYPROTEIN GLYCOPROTEIN RNA-DIRECTED RNA POLYMERASE CORE PROTEIN COAT PROTEIN ENVELOPE PROTEIN HELICASE ATP BINDING TRANSMEMBRANE NONSTRUCTURAL PROTEIN
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
GTP A:1531;
A:1532;
 Valid;
Valid;
 none;
none;
 submit data
523.18 C10 H16 N5 O14 P3 c1nc2...
MN A:1533;
A:1534;
A:1535;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
54.938 Mn [Mn+2...
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: GTP; Similar ligands found: 155
No: Ligand ECFP6 Tc MDL keys Tc
1 GTP 1 1
2 GP3 0.921053 0.973684
3 GDP 0.909091 1
4 GSP 0.853659 0.948718
5 GNH 0.82716 0.986667
6 G1R 0.819277 0.986667
7 GAV 0.811765 0.961039
8 9GM 0.809524 0.973684
9 GNP 0.809524 0.973684
10 GCP 0.797619 0.973684
11 5GP 0.797468 0.986486
12 G 0.797468 0.986486
13 GMV 0.764706 0.973684
14 G2R 0.764045 0.961039
15 G5P 0.755319 0.973684
16 GTG 0.752688 0.936709
17 G2P 0.747126 0.961039
18 G3A 0.744681 0.973684
19 GDD 0.741935 0.961039
20 GDC 0.741935 0.961039
21 GKE 0.741935 0.961039
22 0O2 0.736264 0.986486
23 GP2 0.729412 0.961039
24 6CK 0.726316 0.936709
25 Y9Z 0.723404 0.902439
26 GPG 0.717391 0.961039
27 GFB 0.715789 0.961039
28 GDR 0.715789 0.961039
29 GPD 0.704082 0.925
30 GDP BEF 0.696629 0.935065
31 JB2 0.693878 0.961039
32 GKD 0.693878 0.961039
33 GTP MG 0.688889 0.96
34 GDX 0.686869 0.973684
35 ALF 5GP 0.685393 0.888889
36 GH3 0.681319 0.973333
37 YGP 0.677083 0.901235
38 G3D 0.67033 0.986486
39 GDP AF3 0.659574 0.888889
40 GDP ALF 0.659574 0.888889
41 DGT 0.659341 0.923077
42 GMP 0.658228 0.88
43 G4P 0.655914 0.986486
44 JB3 0.653846 0.948718
45 NGD 0.647619 0.961039
46 QBQ 0.644444 0.986486
47 CAG 0.642202 0.880952
48 2MD 0.62963 0.891566
49 MGP 0.619565 0.961039
50 U2G 0.616822 0.936709
51 6G0 0.612903 0.961039
52 MGD 0.612613 0.891566
53 KB7 0.608696 0.82716
54 TPG 0.608696 0.840909
55 CG2 0.605505 0.936709
56 GDP 7MG 0.601942 0.911392
57 FEG 0.601852 0.879518
58 ZGP 0.59633 0.869048
59 PGD 0.591304 0.925
60 MD1 0.591304 0.891566
61 3GP 0.590909 0.946667
62 GPX 0.581633 0.946667
63 CZF 0.580645 0.933333
64 DGI 0.580645 0.923077
65 IDP 0.576087 0.972973
66 DBG 0.567797 0.948718
67 KBD 0.564356 0.82716
68 2GP 0.555556 0.96
69 FE9 0.555556 0.776596
70 G4M 0.547619 0.880952
71 BGO 0.544643 0.924051
72 KBJ 0.542857 0.797619
73 HEJ 0.537634 0.92
74 ATP 0.537634 0.92
75 G1G 0.533898 0.925
76 AQP 0.531915 0.92
77 5FA 0.531915 0.92
78 JSQ 0.520833 0.873418
79 HFD 0.520833 0.873418
80 R7I 0.520408 0.946667
81 R5I 0.520408 0.946667
82 01G 0.518868 0.902439
83 I2C FE2 CMO CMO 0.516667 0.808989
84 ITT 0.510638 0.868421
85 P2G 0.510638 0.883117
86 AKW 0.504348 0.890244
87 GGM 0.504274 0.901235
88 G1R G1R 0.504065 0.924051
89 DG 0.5 0.910256
90 DGP 0.5 0.910256
91 PGD O 0.5 0.850575
92 MGO 0.5 0.864198
93 P1G 0.5 0.871795
94 GTA 0.495495 0.936709
95 PRT 0.490741 0.959459
96 AP5 0.489362 0.894737
97 IMP 0.489362 0.959459
98 B4P 0.489362 0.894737
99 7DT 0.484536 0.906667
100 GPC 0.479339 0.879518
101 G C 0.478992 0.9
102 BA3 0.478723 0.894737
103 ADP 0.473684 0.92
104 G2Q 0.471698 0.961039
105 6YZ 0.470588 0.896104
106 G7M 0.46875 0.948052
107 C1Z 0.462963 0.986486
108 25L 0.458716 0.907895
109 A2D 0.457447 0.894737
110 RGT 0.45045 0.909091
111 AGS 0.45 0.873418
112 SGP 0.44898 0.82716
113 A4P 0.445378 0.869048
114 ANP 0.441176 0.896104
115 8GT 0.441176 0.875
116 ACQ 0.441176 0.896104
117 APC G U 0.440945 0.886076
118 AT4 0.438776 0.884615
119 6AD 0.436893 0.841463
120 UP5 0.432203 0.873418
121 35G 0.431373 0.933333
122 C2E 0.431373 0.921053
123 PCG 0.431373 0.933333
124 5GP 5GP 0.427184 0.883117
125 TAT 0.427184 0.884615
126 T99 0.427184 0.884615
127 APR 0.425743 0.894737
128 AR6 0.425743 0.894737
129 AN2 0.424242 0.907895
130 7DD 0.424242 0.906667
131 AD9 0.421569 0.896104
132 7D4 0.42 0.835443
133 M33 0.42 0.883117
134 UCG 0.419847 0.911392
135 HDV 0.419048 0.825
136 H6Y 0.419048 0.946667
137 GZ0 0.416667 0.948718
138 ACP 0.415842 0.896104
139 T5A 0.414634 0.802326
140 A3R 0.412844 0.839506
141 MGQ 0.412844 0.935897
142 A1R 0.412844 0.839506
143 ADQ 0.412844 0.871795
144 HQG 0.411215 0.907895
145 MGT 0.411215 0.823529
146 93A 0.41 0.833333
147 A22 0.407407 0.907895
148 CA0 0.405941 0.896104
149 ATF 0.40566 0.884615
150 M7G A2M G 0.405229 0.808989
151 AGO 0.404762 0.888889
152 NYZ 0.403846 0.935897
153 KG4 0.401961 0.896104
154 MGV 0.401786 0.890244
155 CGP 0.4 0.86747
Similar Ligands (3D)
Ligand no: 1; Ligand: GTP; Similar ligands found: 41
No: Ligand Similarity coefficient
1 BEF GDP 0.9967
2 ALF GDP 0.9831
3 BEF ADP 0.9768
4 DTP 0.9699
5 8DG 0.9681
6 3AT 0.9677
7 APC 0.9540
8 GDP MG 0.9519
9 ADP BEF 0.9514
10 ADP ALF 0.9503
11 ADP AF3 0.9408
12 ALF ADP 0.9332
13 HF7 0.9242
14 UTP 0.9210
15 DZ4 0.9149
16 CTP 0.9139
17 AMO 0.9072
18 ADP MG 0.9070
19 DSZ 0.8952
20 2KH 0.8870
21 TTP 0.8866
22 6U4 0.8793
23 54H 0.8791
24 VO4 ADP 0.8791
25 EEM 0.8762
26 ATP MG 0.8751
27 SSA 0.8728
28 5AL 0.8707
29 SAM 0.8703
30 KAA 0.8702
31 2TM 0.8697
32 DCP 0.8670
33 DAT 0.8669
34 ADX 0.8660
35 GSU 0.8654
36 SFG 0.8645
37 8X1 0.8616
38 A5A 0.8614
39 D3T 0.8609
40 G5A 0.8580
41 RSN 0.8567
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
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