Receptor
PDB id Resolution Class Description Source Keywords
3cwj 2.4 Å EC: 2.7.7.48 CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE WITH A NOVEL PYRIDAZINONE INHIBITOR HEPATITIS C VIRUS PROTEIN-LIGAND COMPLEX RNA REPLICATION RNA-BINDING RNA- DIRECTED RNA POLYMERASE HEPATITIS TRANSFERASE VIRAL PROTEIN
Ref.: 4-(1,1-DIOXO-1,4-DIHYDRO-1LAMBDA6-BENZO[1, 4]THIAZIN-3-YL)-5-HYDROXY-2H-PYRIDAZIN-3-ONES AS POTENT INHIBITORS OF HCV NS5B POLYMERASE BIOORG.MED.CHEM.LETT. V. 18 4628 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
321 A:1001;
B:1002;
Valid;
Valid;
none;
none;
ic50 < 0.01 uM
536.644 C22 H24 N4 O6 S3 CC(C)...
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 (103)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 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 ic50 = 0.25 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 ic50 = 17 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 ic50 = 0.2918 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 ic50 = 1 uM SX5 C18 H23 Br N2 O4 C[C@@H]1C[....
22 4J0A ic50 = 0.31 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 ic50 = 0.31 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 2DXS ic50 = 0.046 uM JTP C27 H30 N2 O4 CC(C)(C(=O....
33 3D5M ic50 < 0.01 uM 4MS C24 H25 Cl F N3 O6 S2 CC(C)(C)[C....
34 2YOJ ic50 = 5 nM 8Y6 C25 H14 F2 N4 O5 c1coc2c1c(....
35 4MIB ic50 = 0.2 nM 28M C25 H32 N4 O4 S CC(C)(C)c1....
36 4JJS - 1M9 C25 H28 F3 N O4 CC1CCC(CC1....
37 2D3U Ki = 0.12 uM CCT C19 H14 N2 O4 S2 Cc1ccccc1S....
38 4JU7 ic50 = 0.67 uM 1O6 C24 H29 N O4 CC1CCC(CC1....
39 3H98 ic50 < 0.005 uM B5P C19 H22 N6 O6 S2 CC(C)CCN1c....
40 4IH5 Kd = 78 uM 12R C11 H10 N6 c1ccc(cc1)....
41 2HWI ic50 = 3 uM VRX C18 H15 F N2 O4 S CCc1ccc(o1....
42 4MKA ic50 = 1 nM 2AY C26 H26 N2 O6 S CC(C)(C)c1....
43 3VQS ic50 = 0.0178 uM JT1 C28 H23 F7 N6 O4 S2 c1cc(ccc1C....
44 2BRK - CMF C27 H30 N2 O4 c1ccc(cc1)....
45 3CDE ic50 < 0.01 uM N3H C21 H23 N5 O6 S3 CC(C)CCN1C....
46 3CJ0 - SX2 C9 H9 Br N2 O3 c1cc(ncc1B....
47 3CVK ic50 < 0.01 uM N34 C21 H29 N5 O6 S2 CC(C)(C)CC....
48 4KAI - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
49 4JU3 ic50 = 0.085 uM 1O1 C21 H17 N O7 S Cc1ccc(cc1....
50 4MK9 ic50 = 9 nM 28R C24 H25 N3 O5 S CC(C)(C)c1....
51 4KE5 - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
52 3MF5 ic50 = 0.042 uM HJZ C24 H24 O2 S CC1CCC(CC1....
53 4KB7 - 690 C29 H28 B F N2 O6 S B1(c2ccccc....
54 5PZN - 8XP C27 H25 F N2 O3 CC(C)(C)NC....
55 4JJU - 1MB C21 H12 F5 N3 O2 c1cc(c(nc1....
56 1OS5 Kd = 0.14 uM NH1 C29 H37 N O4 S Cc1cc(c(cc....
57 3CO9 - 3MS C20 H23 N5 O6 S2 CC(C)CCN1C....
58 5CZB ic50 = 0.0257 uM 55W C26 H26 N7 O4 P Cc1ccc(c(c....
59 3CJ3 ic50 = 57 uM SX4 C18 H18 Br Cl N2 O c1ccc(c(c1....
60 3U4R ic50 = 0.039 uM 08F C27 H23 Cl N6 O6 S2 CS(=O)(=O)....
61 3GNW Kd = 0.79 nM XNC C34 H32 F N3 O5 S Cc1cccc(n1....
62 4MK8 ic50 = 1 nM 28Q C25 H30 N2 O4 S CC(C)(C)c1....
63 5TRK - 7HH C23 H19 Cl N2 O5 c1ccc(cc1)....
64 3HHK ic50 = 6 nM 77Z C23 H26 N4 O6 S CC(C)CCN1c....
65 3UPI ic50 = 6 nM 0C2 C25 H21 F2 N3 O5 S C[C@@H]1CO....
66 3D28 ic50 = 1.4 uM B34 C21 H20 N2 O4 S CC(C)[C@H]....
67 4IZ0 ic50 ~ 100 uM 2BI C10 H7 Cl3 N2 O3 S Cc1cc(no1)....
68 2O5D ic50 = 7 uM VR1 C24 H19 F N4 O7 S2 CCc1ccc(o1....
69 3CWJ ic50 < 0.01 uM 321 C22 H24 N4 O6 S3 CC(C)CCN1C....
70 3FQK ic50 = 0.081 uM 79Z C22 H23 F N2 O5 S CNC(=O)c1c....
71 2WHO ic50 = 0.02 uM VGI C20 H15 BR N2 O3 c1cc(cc(c1....
72 4EO6 Kd = 0.002 uM 0S2 C22 H31 N O3 S CC1CCC(CC1....
73 4EO8 Kd = 0.007 uM 0S3 C21 H30 N2 O3 S CC1CCC(CC1....
74 4TLR ic50 = 0.003 uM 33H C24 H33 N O5 S C[C@H](C[C....
75 4J04 ic50 = 11 uM 1JF C13 H7 Cl4 N O4 S c1cc(c(cc1....
76 3G86 ic50 = 0.005 uM T18 C25 H19 F2 N3 O6 S2 CS(=O)(=O)....
77 3QGF - 46F C24 H23 Cl F3 N5 O5 S COc1ccc(cc....
78 2JC1 ic50 = 3.8 uM 698 C24 H30 N2 O5 S CC(C)C[C@]....
79 4DRU Kd = 2.4 nM 0LN C32 H38 N4 O5 S CN1CCCCN(S....
80 2GC8 ic50 = 3.1 uM 885 C12 H15 Cl N2 O4 S Cc1cc(c(cc....
81 4IH6 Kd = 18 uM 1EP C17 H24 N2 O2 CC(C)[C@H]....
82 1GX5 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
83 3H59 - H59 C26 H30 F N3 O6 S2 CCC(C)(C)[....
84 3Q0Z - 23E C38 H38 N4 O5 c1ccc2c(c1....
85 1NHU Ki = 2.2 uM 153 C24 H18 Cl2 F3 N O3 c1ccc(cc1)....
86 1GX6 - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
87 3U4O ic50 = 0.053 uM 08E C20 H15 Cl N4 O3 c1cc2c(cc1....
88 3E51 ic50 = 0.014 uM N35 C21 H28 N6 O6 S2 CC(C)CCN1C....
89 4JU4 ic50 = 0.34 uM 1O3 C19 H13 Br F N O5 S c1ccc(cc1)....
90 2GIQ ic50 = 131 nM NN2 C21 H18 F N3 O4 S c1ccc2c(c1....
91 2FVC ic50 = 32 nM 888 C21 H21 N3 O4 S CC(C)CCN1c....
92 3BR9 ic50 = 0.062 uM DEY C23 H25 N5 O6 S2 CC(C)CCN1C....
93 5TRI - 7HM C22 H16 Cl N O4 c1ccc2c(c1....
94 3SKH ic50 = 0.9 uM 058 C22 H15 Cl F N O2 c1ccc(cc1)....
95 1YVF ic50 = 0.1 uM PH7 C22 H16 Br N O4 c1ccc(cc1)....
96 2BRL - POO C31 H39 N3 O3 C[N@]1CCC[....
97 2HAI ic50 = 0.53 uM PFI C21 H27 F O4 CC(C)Oc1cc....
98 3FRZ - AG0 C29 H37 N5 O3 CCc1cc(cc(....
99 4J02 - 1JE C16 H17 Cl2 N O3 CCC[C@]1(c....
100 3SKE ic50 = 0.032 uM 054 C22 H14 F3 N5 O4 S c1cc2c(cc1....
101 4KBI - 1C0 C28 H25 B F2 N2 O6 S B1(c2c(cc(....
102 3H5S ic50 = 0.005 uM H5S C27 H30 F N3 O6 S2 Cc1cc(ccc1....
103 3UPH ic50 = 15 nM 0C1 C24 H19 F2 N3 O5 S CS(=O)(=O)....
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: 321; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 321 1 1
2 N3H 0.660194 0.943182
3 DEY 0.442623 0.880435
4 N35 0.432203 0.873684
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MIB; Ligand: 28M; Similar sites found: 29
This union binding pocket(no: 1) in the query (biounit: 4mib.bio2) has 65 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3E0M SER HIS MET ALA GLU ILE 0.0374 0.42815 1.91693
2 4M6T SAM 0.02271 0.43421 2.18579
3 4G8R 96P 0.007644 0.47785 2.39362
4 3KYG 5GP 5GP 0.03818 0.40871 2.64317
5 2FHJ H4Z 0.0243 0.41576 2.7027
6 2QHS OCA 0.04045 0.4226 2.95359
7 1IA9 ANP 0.02169 0.42102 3.21429
8 3SXS PP2 0.04584 0.40215 3.35821
9 1DLL LAT 0.04683 0.42712 3.40136
10 1C7O PPG 0.041 0.40455 3.50877
11 5IQT AKG 0.03025 0.40135 3.80952
12 4KBA 1QM 0.01798 0.44617 3.92749
13 4DXD 9PC 0.03079 0.4107 4.29293
14 2Z9I GLY ALA THR VAL 0.007987 0.47348 4.32099
15 4UTU LRY 0.04708 0.41251 4.36681
16 3KYQ DPV 0.04824 0.42557 4.52261
17 4BG4 ADP 0.0412 0.40975 4.77528
18 4X9X OLA 0.02091 0.40638 5.68562
19 2QHV OC9 0.03221 0.43184 6.19048
20 1RYD GLC 0.04691 0.42769 6.71835
21 3OQJ 3CX 0.01138 0.45307 7.00389
22 3B9Z CO2 0.03313 0.44843 7.2165
23 1IG3 VIB 0.0116 0.46779 7.22433
24 2RIF AMP 0.04297 0.41463 7.80142
25 4ZXF 4S7 0.04934 0.40056 9.11765
26 3T2W BTN 0.04193 0.42173 11.4754
27 4XMF HSM 0.002729 0.47851 11.9565
28 2FYU FDN 0.01184 0.43411 27.4194
29 1M2Z BOG 0.002348 0.5171 28.5714
Pocket No.: 2; Query (leader) PDB : 4MIB; Ligand: 28M; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 4mib.bio1) has 79 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2G30 ALA ALA PHE 0.002122 0.48555 2.32558
2 3W54 RNB 0.04237 0.42189 6.99088
3 4Q3F TLA 0.03659 0.43634 7.69231
4 2DQA NAG NAG NAG 0.04654 0.42609 10.4839
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