Receptor
PDB id Resolution Class Description Source Keywords
2who 2 Å EC: 2.7.7.48 CRYSTAL STRUCTURE OF HEPATITIS C VIRUS NS5B POLYMERASE FROM 1B GENOTYPE IN COMPLEX WITH A NON-NUCLEOSIDE INHIBITOR HEPATITIS C VIRUS TRANSFERASE RNA REPLICATION ENVELOPE PROTEIN HEPATITIS C VIRUS ENDOPLASMIC RETICULUM NON NUCLEOSIDE INHIBITOR VIRAL PROTEIN METAL-BINDING TRANSMEMBRANE POLYMERASE ATP-BINDING GENOTYPE 1B RNA-BINDING RNA-DEPENDENT RNA POLYMERASE NNI HCV NS5B MEMBRANE HELICASE HYDROLASE NUCLEOTIDE-BINDING ALLOSTERIC INHIBITOR RNA-DIRECTED RNA POLYMERASE
Ref.: IDENTIFICATION AND BIOLOGICAL EVALUATION OF A SERIES OF 1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONES AS HEPATITIS C VIRUS NS5B POLYMERASE INHIBITORS J.MED.CHEM. V. 52 5217 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:1532;
A:1533;
B:1532;
B:1533;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
VGI A:1534;
B:1534;
Valid;
Valid;
none;
none;
ic50 = 0.02 uM
411.249 C20 H15 BR N2 O3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MIB 2.3 Å EC: 2.7.7.48 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 (97)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 4JU6 ic50 = 0.67 uM 1O6 C24 H29 N O4 CC1CCC(CC1....
2 4JJU - 1MB C21 H12 F5 N3 O2 c1cc(c(nc1....
3 1OS5 Kd = 0.14 uM NH1 C29 H37 N O4 S Cc1cc(c(cc....
4 3CO9 - 3MS C20 H23 N5 O6 S2 CC(C)CCN1C....
5 3CJ3 ic50 = 57 uM SX4 C18 H18 Br Cl N2 O c1ccc(c(c1....
6 3U4R ic50 = 0.039 uM 08F C27 H23 Cl N6 O6 S2 CS(=O)(=O)....
7 3UDL - KLI C31 H26 F5 N5 O2 CN1CCN(CC1....
8 3GNW Kd = 0.79 nM XNC C34 H32 F N3 O5 S Cc1cccc(n1....
9 3CJ5 ic50 = 0.25 uM SX6 C22 H30 Br N3 O4 C[C@H]1C[C....
10 4MK8 ic50 = 1 nM 28Q C25 H30 N2 O4 S CC(C)(C)c1....
11 3SKA ic50 = 0.017 uM 053 C21 H15 F3 N4 O3 c1cc2c(cc1....
12 2JC0 ic50 = 20 uM 699 C22 H22 F3 N O5 S CC(C)C[C@]....
13 2GIR ic50 = 140 nM NN3 C22 H27 N O3 S CC1CCC(CC1....
14 3HHK ic50 = 6 nM 77Z C23 H26 N4 O6 S CC(C)CCN1c....
15 3UPI ic50 = 6 nM 0C2 C25 H21 F2 N3 O5 S C[C@@H]1CO....
16 3TYV ic50 = 0.008 uM HI3 C25 H20 F3 N3 O4 S Cc1cc2c(cc....
17 3H2L - YAK C23 H23 F N4 O6 S2 CS(=O)(=O)....
18 3D28 ic50 = 1.4 uM B34 C21 H20 N2 O4 S CC(C)[C@H]....
19 4IH7 Kd = 5.8 uM 1ER C15 H17 N O CC(C)(C)c1....
20 3CIZ - SX1 C7 H6 Br N O2 c1cc(c(cc1....
21 4J06 ic50 = 4.6 uM 1JG C11 H7 Br Cl N O4 S2 c1cc(c(cc1....
22 4IZ0 ic50 ~ 100 uM 2BI C10 H7 Cl3 N2 O3 S Cc1cc(no1)....
23 3HKY Kd = 2.3 nM IX6 C30 H32 F N3 O6 S Cc1c(nc(o1....
24 2O5D ic50 = 7 uM VR1 C24 H19 F N4 O7 S2 CCc1ccc(o1....
25 3PHE ic50 = 0.016 uM C9A C30 H29 Cl F N3 O5 S CN1CCN(CC1....
26 3CJ2 ic50 = 17 uM SX3 C14 H19 Br N2 O C[C@@H]1C[....
27 4J08 ic50 = 0.22 uM 1JH C20 H17 N O5 S Cc1ccc(cc1....
28 3CWJ ic50 < 0.01 uM 321 C22 H24 N4 O6 S3 CC(C)CCN1C....
29 3FQK ic50 = 0.081 uM 79Z C22 H23 F N2 O5 S CNC(=O)c1c....
30 3BSA - 1PD C21 H22 N6 O6 S2 CC(C)CCN1C....
31 2WHO ic50 = 0.02 uM VGI C20 H15 BR N2 O3 c1cc(cc(c1....
32 3LKH ic50 = 0.8 uM LT6 C23 H29 F N2 O4 CCCCN(C)C(....
33 4EO6 Kd = 0.002 uM 0S2 C22 H31 N O3 S CC1CCC(CC1....
34 2D3Z ic50 = 0.2918 uM FIH C18 H14 F N O4 S2 Cc1ccc(cc1....
35 4EO8 Kd = 0.007 uM 0S3 C21 H30 N2 O3 S CC1CCC(CC1....
36 3FQL Kd = 0.071 uM 79Z C22 H23 F N2 O5 S CNC(=O)c1c....
37 4TLR ic50 = 0.003 uM 33H C24 H33 N O5 S C[C@H](C[C....
38 4J04 ic50 = 11 uM 1JF C13 H7 Cl4 N O4 S c1cc(c(cc1....
39 3CJ4 ic50 = 1 uM SX5 C18 H23 Br N2 O4 C[C@@H]1C[....
40 4J0A ic50 = 0.31 uM 1JL C20 H17 N O5 S Cc1ccc(cc1....
41 3GYN ic50 = 0.047 uM B42 C24 H34 N4 O6 S2 CC(C)CC[C@....
42 3G86 ic50 = 0.005 uM T18 C25 H19 F2 N3 O6 S2 CS(=O)(=O)....
43 3QGF - 46F C24 H23 Cl F3 N5 O5 S COc1ccc(cc....
44 4MKB ic50 = 3 nM 28V C24 H27 N3 O4 S CC(C)(C)c1....
45 4JVQ ic50 = 0.63 uM 1ML C32 H36 N2 O6 CC1CCC(CC1....
46 2JC1 ic50 = 3.8 uM 698 C24 H30 N2 O5 S CC(C)C[C@]....
47 4DRU Kd = 2.4 nM 0LN C32 H38 N4 O5 S CN1CCCCN(S....
48 2GC8 ic50 = 3.1 uM 885 C12 H15 Cl N2 O4 S Cc1cc(c(cc....
49 2I1R ic50 = 9.7 uM VXR C18 H15 F N6 O2 S CCc1ccc(o1....
50 2D41 ic50 = 0.31 uM SNH C19 H17 N O5 S3 Cc1ccc(c(c....
51 2WCX ic50 = 0.025 uM VGC C20 H21 N O2 S Cn1c2cc(sc....
52 4IH6 Kd = 18 uM 1EP C17 H24 N2 O2 CC(C)[C@H]....
53 1GX5 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
54 2HWH ic50 = 2 uM RNA C16 H14 N2 O4 S2 Cc1ccc(cc1....
55 3H59 - H59 C26 H30 F N3 O6 S2 CCC(C)(C)[....
56 3H5U ic50 = 0.003 uM H5U C24 H26 F N3 O6 S2 CC(C)(C)[C....
57 3Q0Z - 23E C38 H38 N4 O5 c1ccc2c(c1....
58 1NHU Ki = 2.2 uM 153 C24 H18 Cl2 F3 N O3 c1ccc(cc1)....
59 2DXS ic50 = 0.046 uM JTP C27 H30 N2 O4 CC(C)(C(=O....
60 3D5M ic50 < 0.01 uM 4MS C24 H25 Cl F N3 O6 S2 CC(C)(C)[C....
61 1GX6 - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
62 3U4O ic50 = 0.053 uM 08E C20 H15 Cl N4 O3 c1cc2c(cc1....
63 3E51 ic50 = 0.014 uM N35 C21 H28 N6 O6 S2 CC(C)CCN1C....
64 2YOJ ic50 = 5 nM 8Y6 C25 H14 F2 N4 O5 c1coc2c1c(....
65 4JU4 ic50 = 0.34 uM 1O3 C19 H13 Br F N O5 S c1ccc(cc1)....
66 4MIB ic50 = 0.2 nM 28M C25 H32 N4 O4 S CC(C)(C)c1....
67 4JJS - 1M9 C25 H28 F3 N O4 CC1CCC(CC1....
68 2GIQ ic50 = 131 nM NN2 C21 H18 F N3 O4 S c1ccc2c(c1....
69 2D3U Ki = 0.12 uM CCT C19 H14 N2 O4 S2 Cc1ccccc1S....
70 2FVC ic50 = 32 nM 888 C21 H21 N3 O4 S CC(C)CCN1c....
71 4JU7 ic50 = 0.67 uM 1O6 C24 H29 N O4 CC1CCC(CC1....
72 3H98 ic50 < 0.005 uM B5P C19 H22 N6 O6 S2 CC(C)CCN1c....
73 3BR9 ic50 = 0.062 uM DEY C23 H25 N5 O6 S2 CC(C)CCN1C....
74 4IH5 Kd = 78 uM 12R C11 H10 N6 c1ccc(cc1)....
75 3SKH ic50 = 0.9 uM 058 C22 H15 Cl F N O2 c1ccc(cc1)....
76 2HWI ic50 = 3 uM VRX C18 H15 F N2 O4 S CCc1ccc(o1....
77 4MKA ic50 = 1 nM 2AY C26 H26 N2 O6 S CC(C)(C)c1....
78 3VQS ic50 = 0.0178 uM JT1 C28 H23 F7 N6 O4 S2 c1cc(ccc1C....
79 1YVF ic50 = 0.1 uM PH7 C22 H16 Br N O4 c1ccc(cc1)....
80 2BRK - CMF C27 H30 N2 O4 c1ccc(cc1)....
81 2BRL - POO C31 H39 N3 O3 C[N@]1CCC[....
82 3CDE ic50 < 0.01 uM N3H C21 H23 N5 O6 S3 CC(C)CCN1C....
83 2HAI ic50 = 0.53 uM PFI C21 H27 F O4 CC(C)Oc1cc....
84 3CJ0 - SX2 C9 H9 Br N2 O3 c1cc(ncc1B....
85 3FRZ - AG0 C29 H37 N5 O3 CCc1cc(cc(....
86 4J02 - 1JE C16 H17 Cl2 N O3 CCC[C@]1(c....
87 3CVK ic50 < 0.01 uM N34 C21 H29 N5 O6 S2 CC(C)(C)CC....
88 4KAI - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
89 4JU3 ic50 = 0.085 uM 1O1 C21 H17 N O7 S Cc1ccc(cc1....
90 3SKE ic50 = 0.032 uM 054 C22 H14 F3 N5 O4 S c1cc2c(cc1....
91 4MK9 ic50 = 9 nM 28R C24 H25 N3 O5 S CC(C)(C)c1....
92 4KE5 - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
93 4KBI - 1C0 C28 H25 B F2 N2 O6 S B1(c2c(cc(....
94 3MF5 ic50 = 0.042 uM HJZ C24 H24 O2 S CC1CCC(CC1....
95 3H5S ic50 = 0.005 uM H5S C27 H30 F N3 O6 S2 Cc1cc(ccc1....
96 3UPH ic50 = 15 nM 0C1 C24 H19 F2 N3 O5 S CS(=O)(=O)....
97 4KB7 - 690 C29 H28 B F N2 O6 S B1(c2ccccc....
70% Homology Family (105)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4JU6 ic50 = 0.67 uM 1O6 C24 H29 N O4 CC1CCC(CC1....
2 4JJU - 1MB C21 H12 F5 N3 O2 c1cc(c(nc1....
3 1OS5 Kd = 0.14 uM NH1 C29 H37 N O4 S Cc1cc(c(cc....
4 3CO9 - 3MS C20 H23 N5 O6 S2 CC(C)CCN1C....
5 3CJ3 ic50 = 57 uM SX4 C18 H18 Br Cl N2 O c1ccc(c(c1....
6 3U4R ic50 = 0.039 uM 08F C27 H23 Cl N6 O6 S2 CS(=O)(=O)....
7 3UDL - KLI C31 H26 F5 N5 O2 CN1CCN(CC1....
8 3GNW Kd = 0.79 nM XNC C34 H32 F N3 O5 S Cc1cccc(n1....
9 3CJ5 ic50 = 0.25 uM SX6 C22 H30 Br N3 O4 C[C@H]1C[C....
10 4MK8 ic50 = 1 nM 28Q C25 H30 N2 O4 S CC(C)(C)c1....
11 3SKA ic50 = 0.017 uM 053 C21 H15 F3 N4 O3 c1cc2c(cc1....
12 2JC0 ic50 = 20 uM 699 C22 H22 F3 N O5 S CC(C)C[C@]....
13 2GIR ic50 = 140 nM NN3 C22 H27 N O3 S CC1CCC(CC1....
14 3HHK ic50 = 6 nM 77Z C23 H26 N4 O6 S CC(C)CCN1c....
15 3UPI ic50 = 6 nM 0C2 C25 H21 F2 N3 O5 S C[C@@H]1CO....
16 3TYV ic50 = 0.008 uM HI3 C25 H20 F3 N3 O4 S Cc1cc2c(cc....
17 3H2L - YAK C23 H23 F N4 O6 S2 CS(=O)(=O)....
18 3D28 ic50 = 1.4 uM B34 C21 H20 N2 O4 S CC(C)[C@H]....
19 4IH7 Kd = 5.8 uM 1ER C15 H17 N O CC(C)(C)c1....
20 3CIZ - SX1 C7 H6 Br N O2 c1cc(c(cc1....
21 4J06 ic50 = 4.6 uM 1JG C11 H7 Br Cl N O4 S2 c1cc(c(cc1....
22 4IZ0 ic50 ~ 100 uM 2BI C10 H7 Cl3 N2 O3 S Cc1cc(no1)....
23 3HKY Kd = 2.3 nM IX6 C30 H32 F N3 O6 S Cc1c(nc(o1....
24 2O5D ic50 = 7 uM VR1 C24 H19 F N4 O7 S2 CCc1ccc(o1....
25 3PHE ic50 = 0.016 uM C9A C30 H29 Cl F N3 O5 S CN1CCN(CC1....
26 3CJ2 ic50 = 17 uM SX3 C14 H19 Br N2 O C[C@@H]1C[....
27 4J08 ic50 = 0.22 uM 1JH C20 H17 N O5 S Cc1ccc(cc1....
28 3CWJ ic50 < 0.01 uM 321 C22 H24 N4 O6 S3 CC(C)CCN1C....
29 3FQK ic50 = 0.081 uM 79Z C22 H23 F N2 O5 S CNC(=O)c1c....
30 3BSA - 1PD C21 H22 N6 O6 S2 CC(C)CCN1C....
31 2WHO ic50 = 0.02 uM VGI C20 H15 BR N2 O3 c1cc(cc(c1....
32 3LKH ic50 = 0.8 uM LT6 C23 H29 F N2 O4 CCCCN(C)C(....
33 4EO6 Kd = 0.002 uM 0S2 C22 H31 N O3 S CC1CCC(CC1....
34 2D3Z ic50 = 0.2918 uM FIH C18 H14 F N O4 S2 Cc1ccc(cc1....
35 4EO8 Kd = 0.007 uM 0S3 C21 H30 N2 O3 S CC1CCC(CC1....
36 3FQL Kd = 0.071 uM 79Z C22 H23 F N2 O5 S CNC(=O)c1c....
37 4TLR ic50 = 0.003 uM 33H C24 H33 N O5 S C[C@H](C[C....
38 4J04 ic50 = 11 uM 1JF C13 H7 Cl4 N O4 S c1cc(c(cc1....
39 3CJ4 ic50 = 1 uM SX5 C18 H23 Br N2 O4 C[C@@H]1C[....
40 4J0A ic50 = 0.31 uM 1JL C20 H17 N O5 S Cc1ccc(cc1....
41 3GYN ic50 = 0.047 uM B42 C24 H34 N4 O6 S2 CC(C)CC[C@....
42 3G86 ic50 = 0.005 uM T18 C25 H19 F2 N3 O6 S2 CS(=O)(=O)....
43 3QGF - 46F C24 H23 Cl F3 N5 O5 S COc1ccc(cc....
44 4MKB ic50 = 3 nM 28V C24 H27 N3 O4 S CC(C)(C)c1....
45 4JVQ ic50 = 0.63 uM 1ML C32 H36 N2 O6 CC1CCC(CC1....
46 2JC1 ic50 = 3.8 uM 698 C24 H30 N2 O5 S CC(C)C[C@]....
47 4DRU Kd = 2.4 nM 0LN C32 H38 N4 O5 S CN1CCCCN(S....
48 2GC8 ic50 = 3.1 uM 885 C12 H15 Cl N2 O4 S Cc1cc(c(cc....
49 2I1R ic50 = 9.7 uM VXR C18 H15 F N6 O2 S CCc1ccc(o1....
50 2D41 ic50 = 0.31 uM SNH C19 H17 N O5 S3 Cc1ccc(c(c....
51 2WCX ic50 = 0.025 uM VGC C20 H21 N O2 S Cn1c2cc(sc....
52 4IH6 Kd = 18 uM 1EP C17 H24 N2 O2 CC(C)[C@H]....
53 1GX5 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
54 2HWH ic50 = 2 uM RNA C16 H14 N2 O4 S2 Cc1ccc(cc1....
55 3H59 - H59 C26 H30 F N3 O6 S2 CCC(C)(C)[....
56 3H5U ic50 = 0.003 uM H5U C24 H26 F N3 O6 S2 CC(C)(C)[C....
57 3Q0Z - 23E C38 H38 N4 O5 c1ccc2c(c1....
58 1NHU Ki = 2.2 uM 153 C24 H18 Cl2 F3 N O3 c1ccc(cc1)....
59 2DXS ic50 = 0.046 uM JTP C27 H30 N2 O4 CC(C)(C(=O....
60 3D5M ic50 < 0.01 uM 4MS C24 H25 Cl F N3 O6 S2 CC(C)(C)[C....
61 1GX6 - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
62 3U4O ic50 = 0.053 uM 08E C20 H15 Cl N4 O3 c1cc2c(cc1....
63 3E51 ic50 = 0.014 uM N35 C21 H28 N6 O6 S2 CC(C)CCN1C....
64 2YOJ ic50 = 5 nM 8Y6 C25 H14 F2 N4 O5 c1coc2c1c(....
65 4JU4 ic50 = 0.34 uM 1O3 C19 H13 Br F N O5 S c1ccc(cc1)....
66 4MIB ic50 = 0.2 nM 28M C25 H32 N4 O4 S CC(C)(C)c1....
67 4JJS - 1M9 C25 H28 F3 N O4 CC1CCC(CC1....
68 2GIQ ic50 = 131 nM NN2 C21 H18 F N3 O4 S c1ccc2c(c1....
69 2D3U Ki = 0.12 uM CCT C19 H14 N2 O4 S2 Cc1ccccc1S....
70 2FVC ic50 = 32 nM 888 C21 H21 N3 O4 S CC(C)CCN1c....
71 4JU7 ic50 = 0.67 uM 1O6 C24 H29 N O4 CC1CCC(CC1....
72 3H98 ic50 < 0.005 uM B5P C19 H22 N6 O6 S2 CC(C)CCN1c....
73 3BR9 ic50 = 0.062 uM DEY C23 H25 N5 O6 S2 CC(C)CCN1C....
74 4IH5 Kd = 78 uM 12R C11 H10 N6 c1ccc(cc1)....
75 3SKH ic50 = 0.9 uM 058 C22 H15 Cl F N O2 c1ccc(cc1)....
76 2HWI ic50 = 3 uM VRX C18 H15 F N2 O4 S CCc1ccc(o1....
77 4MKA ic50 = 1 nM 2AY C26 H26 N2 O6 S CC(C)(C)c1....
78 3VQS ic50 = 0.0178 uM JT1 C28 H23 F7 N6 O4 S2 c1cc(ccc1C....
79 1YVF ic50 = 0.1 uM PH7 C22 H16 Br N O4 c1ccc(cc1)....
80 2BRK - CMF C27 H30 N2 O4 c1ccc(cc1)....
81 2BRL - POO C31 H39 N3 O3 C[N@]1CCC[....
82 3CDE ic50 < 0.01 uM N3H C21 H23 N5 O6 S3 CC(C)CCN1C....
83 2HAI ic50 = 0.53 uM PFI C21 H27 F O4 CC(C)Oc1cc....
84 3CJ0 - SX2 C9 H9 Br N2 O3 c1cc(ncc1B....
85 3FRZ - AG0 C29 H37 N5 O3 CCc1cc(cc(....
86 4J02 - 1JE C16 H17 Cl2 N O3 CCC[C@]1(c....
87 3CVK ic50 < 0.01 uM N34 C21 H29 N5 O6 S2 CC(C)(C)CC....
88 4KAI - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
89 4JU3 ic50 = 0.085 uM 1O1 C21 H17 N O7 S Cc1ccc(cc1....
90 3SKE ic50 = 0.032 uM 054 C22 H14 F3 N5 O4 S c1cc2c(cc1....
91 4MK9 ic50 = 9 nM 28R C24 H25 N3 O5 S CC(C)(C)c1....
92 4KE5 - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
93 4KBI - 1C0 C28 H25 B F2 N2 O6 S B1(c2c(cc(....
94 3MF5 ic50 = 0.042 uM HJZ C24 H24 O2 S CC1CCC(CC1....
95 3H5S ic50 = 0.005 uM H5S C27 H30 F N3 O6 S2 Cc1cc(ccc1....
96 3UPH ic50 = 15 nM 0C1 C24 H19 F2 N3 O5 S CS(=O)(=O)....
97 4KB7 - 690 C29 H28 B F N2 O6 S B1(c2ccccc....
98 2XI3 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
99 3QGI - 33F C29 H30 F6 N6 O6 S CC[C@H](C)....
100 4KHM - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
101 4KHR - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
102 3HKW Kd = 38 nM IX6 C30 H32 F N3 O6 S Cc1c(nc(o1....
103 3QGH - 63F C28 H26 F6 N6 O6 S c1cc(ccc1C....
104 1YVX ic50 = 8 uM IPC C22 H21 N O3 S Cc1ccc(cc1....
105 1YVZ ic50 = 4.4 uM JPC C21 H17 Cl2 N O3 S CC(C)N(c1c....
50% Homology Family (105)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4JU6 ic50 = 0.67 uM 1O6 C24 H29 N O4 CC1CCC(CC1....
2 4JJU - 1MB C21 H12 F5 N3 O2 c1cc(c(nc1....
3 1OS5 Kd = 0.14 uM NH1 C29 H37 N O4 S Cc1cc(c(cc....
4 3CO9 - 3MS C20 H23 N5 O6 S2 CC(C)CCN1C....
5 3CJ3 ic50 = 57 uM SX4 C18 H18 Br Cl N2 O c1ccc(c(c1....
6 3U4R ic50 = 0.039 uM 08F C27 H23 Cl N6 O6 S2 CS(=O)(=O)....
7 3UDL - KLI C31 H26 F5 N5 O2 CN1CCN(CC1....
8 3GNW Kd = 0.79 nM XNC C34 H32 F N3 O5 S Cc1cccc(n1....
9 3CJ5 ic50 = 0.25 uM SX6 C22 H30 Br N3 O4 C[C@H]1C[C....
10 4MK8 ic50 = 1 nM 28Q C25 H30 N2 O4 S CC(C)(C)c1....
11 3SKA ic50 = 0.017 uM 053 C21 H15 F3 N4 O3 c1cc2c(cc1....
12 2JC0 ic50 = 20 uM 699 C22 H22 F3 N O5 S CC(C)C[C@]....
13 2GIR ic50 = 140 nM NN3 C22 H27 N O3 S CC1CCC(CC1....
14 3HHK ic50 = 6 nM 77Z C23 H26 N4 O6 S CC(C)CCN1c....
15 3UPI ic50 = 6 nM 0C2 C25 H21 F2 N3 O5 S C[C@@H]1CO....
16 3TYV ic50 = 0.008 uM HI3 C25 H20 F3 N3 O4 S Cc1cc2c(cc....
17 3H2L - YAK C23 H23 F N4 O6 S2 CS(=O)(=O)....
18 3D28 ic50 = 1.4 uM B34 C21 H20 N2 O4 S CC(C)[C@H]....
19 4IH7 Kd = 5.8 uM 1ER C15 H17 N O CC(C)(C)c1....
20 3CIZ - SX1 C7 H6 Br N O2 c1cc(c(cc1....
21 4J06 ic50 = 4.6 uM 1JG C11 H7 Br Cl N O4 S2 c1cc(c(cc1....
22 4IZ0 ic50 ~ 100 uM 2BI C10 H7 Cl3 N2 O3 S Cc1cc(no1)....
23 3HKY Kd = 2.3 nM IX6 C30 H32 F N3 O6 S Cc1c(nc(o1....
24 2O5D ic50 = 7 uM VR1 C24 H19 F N4 O7 S2 CCc1ccc(o1....
25 3PHE ic50 = 0.016 uM C9A C30 H29 Cl F N3 O5 S CN1CCN(CC1....
26 3CJ2 ic50 = 17 uM SX3 C14 H19 Br N2 O C[C@@H]1C[....
27 4J08 ic50 = 0.22 uM 1JH C20 H17 N O5 S Cc1ccc(cc1....
28 3CWJ ic50 < 0.01 uM 321 C22 H24 N4 O6 S3 CC(C)CCN1C....
29 3FQK ic50 = 0.081 uM 79Z C22 H23 F N2 O5 S CNC(=O)c1c....
30 3BSA - 1PD C21 H22 N6 O6 S2 CC(C)CCN1C....
31 2WHO ic50 = 0.02 uM VGI C20 H15 BR N2 O3 c1cc(cc(c1....
32 3LKH ic50 = 0.8 uM LT6 C23 H29 F N2 O4 CCCCN(C)C(....
33 4EO6 Kd = 0.002 uM 0S2 C22 H31 N O3 S CC1CCC(CC1....
34 2D3Z ic50 = 0.2918 uM FIH C18 H14 F N O4 S2 Cc1ccc(cc1....
35 4EO8 Kd = 0.007 uM 0S3 C21 H30 N2 O3 S CC1CCC(CC1....
36 3FQL Kd = 0.071 uM 79Z C22 H23 F N2 O5 S CNC(=O)c1c....
37 4TLR ic50 = 0.003 uM 33H C24 H33 N O5 S C[C@H](C[C....
38 4J04 ic50 = 11 uM 1JF C13 H7 Cl4 N O4 S c1cc(c(cc1....
39 3CJ4 ic50 = 1 uM SX5 C18 H23 Br N2 O4 C[C@@H]1C[....
40 4J0A ic50 = 0.31 uM 1JL C20 H17 N O5 S Cc1ccc(cc1....
41 3GYN ic50 = 0.047 uM B42 C24 H34 N4 O6 S2 CC(C)CC[C@....
42 3G86 ic50 = 0.005 uM T18 C25 H19 F2 N3 O6 S2 CS(=O)(=O)....
43 3QGF - 46F C24 H23 Cl F3 N5 O5 S COc1ccc(cc....
44 4MKB ic50 = 3 nM 28V C24 H27 N3 O4 S CC(C)(C)c1....
45 4JVQ ic50 = 0.63 uM 1ML C32 H36 N2 O6 CC1CCC(CC1....
46 2JC1 ic50 = 3.8 uM 698 C24 H30 N2 O5 S CC(C)C[C@]....
47 4DRU Kd = 2.4 nM 0LN C32 H38 N4 O5 S CN1CCCCN(S....
48 2GC8 ic50 = 3.1 uM 885 C12 H15 Cl N2 O4 S Cc1cc(c(cc....
49 2I1R ic50 = 9.7 uM VXR C18 H15 F N6 O2 S CCc1ccc(o1....
50 2D41 ic50 = 0.31 uM SNH C19 H17 N O5 S3 Cc1ccc(c(c....
51 2WCX ic50 = 0.025 uM VGC C20 H21 N O2 S Cn1c2cc(sc....
52 4IH6 Kd = 18 uM 1EP C17 H24 N2 O2 CC(C)[C@H]....
53 1GX5 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
54 2HWH ic50 = 2 uM RNA C16 H14 N2 O4 S2 Cc1ccc(cc1....
55 3H59 - H59 C26 H30 F N3 O6 S2 CCC(C)(C)[....
56 3H5U ic50 = 0.003 uM H5U C24 H26 F N3 O6 S2 CC(C)(C)[C....
57 3Q0Z - 23E C38 H38 N4 O5 c1ccc2c(c1....
58 1NHU Ki = 2.2 uM 153 C24 H18 Cl2 F3 N O3 c1ccc(cc1)....
59 2DXS ic50 = 0.046 uM JTP C27 H30 N2 O4 CC(C)(C(=O....
60 3D5M ic50 < 0.01 uM 4MS C24 H25 Cl F N3 O6 S2 CC(C)(C)[C....
61 1GX6 - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
62 3U4O ic50 = 0.053 uM 08E C20 H15 Cl N4 O3 c1cc2c(cc1....
63 3E51 ic50 = 0.014 uM N35 C21 H28 N6 O6 S2 CC(C)CCN1C....
64 2YOJ ic50 = 5 nM 8Y6 C25 H14 F2 N4 O5 c1coc2c1c(....
65 4JU4 ic50 = 0.34 uM 1O3 C19 H13 Br F N O5 S c1ccc(cc1)....
66 4MIB ic50 = 0.2 nM 28M C25 H32 N4 O4 S CC(C)(C)c1....
67 4JJS - 1M9 C25 H28 F3 N O4 CC1CCC(CC1....
68 2GIQ ic50 = 131 nM NN2 C21 H18 F N3 O4 S c1ccc2c(c1....
69 2D3U Ki = 0.12 uM CCT C19 H14 N2 O4 S2 Cc1ccccc1S....
70 2FVC ic50 = 32 nM 888 C21 H21 N3 O4 S CC(C)CCN1c....
71 4JU7 ic50 = 0.67 uM 1O6 C24 H29 N O4 CC1CCC(CC1....
72 3H98 ic50 < 0.005 uM B5P C19 H22 N6 O6 S2 CC(C)CCN1c....
73 3BR9 ic50 = 0.062 uM DEY C23 H25 N5 O6 S2 CC(C)CCN1C....
74 4IH5 Kd = 78 uM 12R C11 H10 N6 c1ccc(cc1)....
75 3SKH ic50 = 0.9 uM 058 C22 H15 Cl F N O2 c1ccc(cc1)....
76 2HWI ic50 = 3 uM VRX C18 H15 F N2 O4 S CCc1ccc(o1....
77 4MKA ic50 = 1 nM 2AY C26 H26 N2 O6 S CC(C)(C)c1....
78 3VQS ic50 = 0.0178 uM JT1 C28 H23 F7 N6 O4 S2 c1cc(ccc1C....
79 1YVF ic50 = 0.1 uM PH7 C22 H16 Br N O4 c1ccc(cc1)....
80 2BRK - CMF C27 H30 N2 O4 c1ccc(cc1)....
81 2BRL - POO C31 H39 N3 O3 C[N@]1CCC[....
82 3CDE ic50 < 0.01 uM N3H C21 H23 N5 O6 S3 CC(C)CCN1C....
83 2HAI ic50 = 0.53 uM PFI C21 H27 F O4 CC(C)Oc1cc....
84 3CJ0 - SX2 C9 H9 Br N2 O3 c1cc(ncc1B....
85 3FRZ - AG0 C29 H37 N5 O3 CCc1cc(cc(....
86 4J02 - 1JE C16 H17 Cl2 N O3 CCC[C@]1(c....
87 3CVK ic50 < 0.01 uM N34 C21 H29 N5 O6 S2 CC(C)(C)CC....
88 4KAI - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
89 4JU3 ic50 = 0.085 uM 1O1 C21 H17 N O7 S Cc1ccc(cc1....
90 3SKE ic50 = 0.032 uM 054 C22 H14 F3 N5 O4 S c1cc2c(cc1....
91 4MK9 ic50 = 9 nM 28R C24 H25 N3 O5 S CC(C)(C)c1....
92 4KE5 - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
93 4KBI - 1C0 C28 H25 B F2 N2 O6 S B1(c2c(cc(....
94 3MF5 ic50 = 0.042 uM HJZ C24 H24 O2 S CC1CCC(CC1....
95 3H5S ic50 = 0.005 uM H5S C27 H30 F N3 O6 S2 Cc1cc(ccc1....
96 3UPH ic50 = 15 nM 0C1 C24 H19 F2 N3 O5 S CS(=O)(=O)....
97 4KB7 - 690 C29 H28 B F N2 O6 S B1(c2ccccc....
98 2XI3 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
99 3QGI - 33F C29 H30 F6 N6 O6 S CC[C@H](C)....
100 4KHM - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
101 4KHR - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
102 3HKW Kd = 38 nM IX6 C30 H32 F N3 O6 S Cc1c(nc(o1....
103 3QGH - 63F C28 H26 F6 N6 O6 S c1cc(ccc1C....
104 1YVX ic50 = 8 uM IPC C22 H21 N O3 S Cc1ccc(cc1....
105 1YVZ ic50 = 4.4 uM JPC C21 H17 Cl2 N O3 S CC(C)N(c1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: VGI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 VGI 1 1
Similar Binding Sites
Pocket no: 1; Query (leader) PDB : 4MIB; Ligand: 28M; Similar sites found: 34
This union binding pocket (no: 1) in the query (biounit: 4mib.bio1) has 120 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 4MIB 28M 7.822e-37 1
2 3HKW IX6 5.426e-17 0.52866
3 3UR0 SVR 0.01513 0.28578
4 1YVZ JPC 1.949e-08 0.26398
5 4HDH ATP 0.003619 0.25633
6 4OAS 2SW 0.03688 0.25313
7 3DCT 064 0.037 0.24751
8 4RC8 STE 0.01883 0.24664
9 2ILZ GTP 0.001338 0.24626
10 3N6M GTP 0.002908 0.24289
11 3BEJ MUF 0.01342 0.23956
12 2BCG GER 0.01403 0.23849
13 2IMW DDS 0.02753 0.23758
14 2WEI VGG 0.03703 0.23569
15 1YYE 196 0.04959 0.23266
16 4URN NOV 0.04005 0.23253
17 4BTB PRO 0.01094 0.23149
18 2J6U DGT 0.01546 0.23047
19 4A15 DT 0.01687 0.22687
20 4HZ0 1AV 0.009038 0.22505
21 3UW5 MAA 0.02836 0.22443
22 4KJU 1RH 0.04103 0.22275
23 4NY3 PRO 0.009022 0.22182
24 1HBK COA 0.01514 0.22035
25 4CTK SVN 0.005558 0.21806
26 4MRP GSH 0.01836 0.21776
27 3R9V DXC 0.03084 0.2163
28 1TV5 N8E 0.005548 0.21623
29 3TDC 0EU 0.01386 0.21422
30 1HBK MYR 0.0001989 0.2142
31 3SXU ASP 0.02084 0.21333
32 4LSY FLC 0.03778 0.2133
33 1PVC ILE 0.002055 0.21328
34 3F5A SIA 0.0274 0.21242
Feedback