Receptor
PDB id Resolution Class Description Source Keywords
2jc1 2 Å EC: 2.7.7.48 CRYSTAL STRUCTURE OF HEPATITIS C VIRUS POLYMERASE IN COMPLEX WITH INHIBITOR SB698223 HEPATITIS C VIRUS HEPATITIS POLYMERASE HYDROLASE
Ref.: OPTIMIZATION OF NOVEL ACYL PYRROLIDINE INHIBITORS OF HEPATITIS C VIRUS RNA-DEPENDENT RNA POLYMERASE LEADING TO A DEVELOPMENT CANDIDATE. J.MED.CHEM. V. 50 897 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
698 A:600;
B:600;
Valid;
Valid;
none;
none;
ic50 = 3.8 uM
458.57 C24 H30 N2 O5 S 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 (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 CC1CC(CN(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)CC1(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 CC1COc2c1c....
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)C1C(=....
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 CC1CC(CN(C....
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 CC(CC1C(=O....
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 CC1CC(CN(C....
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)CCC1(....
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)CC1(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)C1C(=....
53 1GX5 - GTP C10 H16 N5 O14 P3 c1nc2c(n1C....
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)C....
56 3H5U ic50 = 0.003 uM H5U C24 H26 F N3 O6 S2 CC(C)(C)C1....
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)C1....
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 CN1CCCC(C1....
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 CCCC1(c2c(....
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 CC1CC(CN(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)CC1(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 CC1COc2c1c....
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)C1C(=....
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 CC1CC(CN(C....
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 CC(CC1C(=O....
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 CC1CC(CN(C....
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)CCC1(....
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)CC1(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)C1C(=....
53 1GX5 - GTP C10 H16 N5 O14 P3 c1nc2c(n1C....
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)C....
56 3H5U ic50 = 0.003 uM H5U C24 H26 F N3 O6 S2 CC(C)(C)C1....
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)C1....
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 CN1CCCC(C1....
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 CCCC1(c2c(....
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(n1C....
99 3QGI - 33F C29 H30 F6 N6 O6 S CCC(C)NC(=....
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 CC1CC(CN(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)CC1(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 CC1COc2c1c....
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)C1C(=....
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 CC1CC(CN(C....
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 CC(CC1C(=O....
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 CC1CC(CN(C....
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)CCC1(....
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)CC1(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)C1C(=....
53 1GX5 - GTP C10 H16 N5 O14 P3 c1nc2c(n1C....
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)C....
56 3H5U ic50 = 0.003 uM H5U C24 H26 F N3 O6 S2 CC(C)(C)C1....
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)C1....
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 CN1CCCC(C1....
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 CCCC1(c2c(....
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(n1C....
99 3QGI - 33F C29 H30 F6 N6 O6 S CCC(C)NC(=....
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: 698; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 698 1 1
2 699 0.568182 0.844828
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MIB; Ligand: 28M; Similar sites found: 33
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)
1 1Y8E SVR 0.0009785 0.53906
2 1M2Z BOG 0.002348 0.5171
3 4G8R 96P 0.007644 0.47785
4 2Z9I GLY ALA THR VAL 0.007987 0.47348
5 1IG3 VIB 0.0116 0.46779
6 3OQJ 3CX 0.01138 0.45307
7 3B9Z CO2 0.03313 0.44843
8 4M6T SAM 0.02271 0.43421
9 2FYU FDN 0.01184 0.43411
10 2QHV OC9 0.03221 0.43184
11 3E0M SER HIS MET ALA GLU ILE 0.0374 0.42815
12 1RYD GLC 0.04691 0.42769
13 1DLL LAT 0.04683 0.42712
14 1HFW GLU 0.04737 0.42604
15 3KYQ DPV 0.04824 0.42557
16 4KBA 1QM 0.03134 0.42527
17 3UZP 0CK 0.02255 0.42315
18 2QHS OCA 0.04045 0.4226
19 3T2W BTN 0.04193 0.42173
20 1IA9 ANP 0.02169 0.42102
21 4BG4 ADP 0.02542 0.41758
22 2FHJ H4Z 0.0243 0.41576
23 4KBA 1QM 0.03198 0.4154
24 2RIF AMP 0.04297 0.41463
25 3KYG 5GP 5GP 0.03998 0.41329
26 4UTU LRY 0.04708 0.41251
27 4DXD 9PC 0.03079 0.4107
28 4BG4 ADP 0.0412 0.40975
29 4CCU AWF 0.04835 0.40895
30 3KYG 5GP 5GP 0.03818 0.40871
31 4BJ8 BTN 0.04946 0.40844
32 1C7O PPG 0.041 0.40455
33 3SXS PP2 0.04584 0.40215
Pocket No.: 2; Query (leader) PDB : 4MIB; Ligand: 28M; Similar sites found: 25
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)
1 1Y8E SVR 0.001325 0.5394
2 1M2Z BOG 0.003184 0.51572
3 2G30 ALA ALA PHE 0.002122 0.48555
4 4G8R 96P 0.008667 0.48272
5 2Z9I GLY ALA THR VAL 0.008406 0.47724
6 1IG3 VIB 0.01787 0.46306
7 3OQJ 3CX 0.01364 0.45623
8 3B9Z CO2 0.03872 0.45089
9 4KBA 1QM 0.01487 0.44309
10 3E0M SER HIS MET ALA GLU ILE 0.0284 0.44208
11 4KBA 1QM 0.01426 0.44074
12 4KBA 1QM 0.02236 0.44047
13 4Q3F TLA 0.03659 0.43634
14 4KBA 1QM 0.01884 0.43445
15 4KBA 1QM 0.01884 0.43445
16 2QHV OC9 0.0386 0.43435
17 2DQA NAG NAG NAG 0.04654 0.42609
18 2QHS OCA 0.04735 0.42566
19 3W54 RNB 0.04237 0.42189
20 2FYU FDN 0.02933 0.42158
21 3KYG 5GP 5GP 0.03924 0.42069
22 1IA9 ANP 0.0342 0.41815
23 4BG4 ADP 0.04534 0.41184
24 4E1O PLP PVH 0.04798 0.40332
25 4E1O PLP PVH 0.04879 0.40296
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