Receptor
PDB id Resolution Class Description Source Keywords
3G86 2.2 Å EC: 2.7.7.48 HEPATITIS C VIRUS POLYMERASE NS5B (BK 1-570) WITH THIAZINE INHIBITOR HEPATITIS C VIRUS HCV HEPATITIS NS5B TRANSFERASE RNA-DEPENDENT RNA POLYMERASE ACETYLATION APOPTOSIS ATP-BINDING CAPSID PROTEIN CELL MEMBRANE CYTOPLASM ENDOPLASMIC RETICULUM ENVELOPE PROTEIN FUSION PROTEIN GLYCOPROTEIN HELICASE HOST-VIRUS INTERACTION HYDROLASE INTERFERON ANTIVIRAL SYSTEM EVASION LIPID DROPLET LIPOPROTEIN MEMBRANE METAL-BINDING MITOCHONDRION MULTIFUNCTIONAL ENZYME NUCLEOTIDE-BINDING NUCLEOTIDYLTRANSFERASE NUCLEUS ONCOGENE PALMITATE PHOSPHOPROTEIN PROTEASE RIBONUCLEOPROTEIN RNA REPLICATION RNA-BINDING RNA- DIRECTED RNA POLYMERASE SECRETED SERINE PROTEASE SH3- BINDING THIOL PROTEASE TRANSCRIPTION TRANSCRIPTION REGULATION TRANSFERASE TRANSMEMBRANE UBL CONJUGATION VIRAL NUCLEOPROTEIN VIRION ZINC
Ref.: NON-NUCLEOSIDE INHIBITORS OF HCV POLYMERASE NS5B. PART 2: SYNTHESIS AND STRUCTURE-ACTIVITY RELATIONSHIPS OF BENZOTHIAZINE-SUBSTITUTED QUINOLINEDIONES BIOORG.MED.CHEM.LETT. V. 19 3642 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NI A:700;
B:701;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.693 Ni [Ni+2...
T18 A:571;
B:571;
Valid;
Valid;
none;
none;
ic50 = 0.005 uM
559.562 C25 H19 F2 N3 O6 S2 CS(=O...
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 43 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 35 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: T18; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 T18 1 1
2 H59 0.458333 0.866667
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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