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Receptor
PDB id Resolution Class Description Source Keywords
3CIZ 1.87 Å EC: 2.7.7.48 CRYSTAL STRUCTURE OF HEPATITIS C VIRUS RNA-DEPENDENT RNA POL NS5B IN COMPLEX WITH SMALL MOLECULE FRAGMENTS HEPATITIS C VIRUS SUBTYPE 1B DRUG DISCOVERY HCV NS5B FRAGMENT BASED APOPTOSIS ATP-BINCAPSID PROTEIN ENDOPLASMIC RETICULUM ENVELOPE PROTEIN FUPROTEIN GLYCOPROTEIN HELICASE HOST-VIRUS INTERACTION HYINTERFERON ANTIVIRAL SYSTEM EVASION LIPID DROPLET LIPOPROMEMBRANE METAL-BINDING MITOCHONDRION MULTIFUNCTIONAL ENZNUCLEOTIDE-BINDING NUCLEOTIDYLTRANSFERASE NUCLEUS ONCOGEPALMITATE PHOSPHOPROTEIN PROTEASE RIBONUCLEOPROTEIN RNAREPLICATION RNA-BINDING RNA-DIRECTED RNA POLYMERASE SECRSERINE PROTEASE SH3-BINDING THIOL PROTEASE TRANSCRIPTIONTRANSCRIPTION REGULATION TRANSFERASE TRANSMEMBRANE VIRALNUCLEOPROTEIN VIRION
Ref.: FRAGMENT-BASED DISCOVERY OF HEPATITIS C VIRUS NS5B POLYMERASE INHIBITORS. BIOORG.MED.CHEM.LETT. V. 18 2990 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SX1 B:572;
Valid;
none;
submit data
216.032 C7 H6 Br N O2 c1cc(...
ZN A:571;
B:571;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
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: SX1; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 SX1 1 1
2 5RG 0.5 0.928571
3 5M0 0.487179 0.821429
4 BE2 0.405405 0.851852
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: 166
This union binding pocket(no: 1) in the query (biounit: 4mib.bio2) has 65 residues
No: Leader PDB Ligand Sequence Similarity
1 5NNT DPV None
2 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
3 5G48 1FL 1.06952
4 1PIG BGC 1.20968
5 4P87 4NP 1.24688
6 3GD8 GOL 1.34529
7 4N49 SAM 1.40187
8 5WRI A3P 1.5625
9 5EJL C2E 1.6129
10 5KJW 53C 1.63934
11 1YFS ALA 1.72043
12 1HXD BTN 1.86916
13 1XX4 BAM 1.91571
14 1U1J C2F 1.92982
15 2W41 ADP 1.97239
16 1XF1 CIT 2.05184
17 1VRP ADP 2.09974
18 2YAK OSV 2.10526
19 3JU6 ANP 2.16216
20 4M6T SAM 2.18579
21 5CHR 4NC 2.18978
22 3NBK PNS 2.25989
23 2RDE C2E 2.39044
24 4G8R 96P 2.39362
25 3A2Q ACA ACA 2.43408
26 2PP3 LGT 2.51256
27 5F6U 5VK 2.54777
28 5WJ6 B4A 2.5974
29 4YOI 4F4 2.61438
30 3NZ1 3NY 2.63158
31 3KYG 5GP 5GP 2.64317
32 5U97 PIT 2.6616
33 5H6S HDH 2.7027
34 3B99 U51 2.73684
35 3G1Z AMP 2.76074
36 1VHW ADN 2.7668
37 4MYD 164 2.77778
38 5W75 SUC 2.80612
39 3VSV XYP 2.80702
40 4RD0 GDP 2.89157
41 3A5Y KAA 2.89855
42 3UCJ AZM 3.0837
43 1ELI PYC 3.08483
44 3H0L ADP 3.13808
45 2WBV SIA 3.1746
46 2D3Y DU 3.19635
47 1IA9 ANP 3.21429
48 3A16 PXO 3.21716
49 4RF7 ARG 3.33333
50 3SXS PP2 3.35821
51 1DLL LAT 3.40136
52 5Y4R C2E 3.44828
53 5CQG 55C 3.50877
54 1C7O PPG 3.50877
55 3GD9 GLC BGC BGC BGC 3.54223
56 1E4I NFG 3.57942
57 1QDS PGA 3.58566
58 3L1N PLM 3.60825
59 3SAO DBH 3.75
60 4HNN LYS 3.75723
61 5IQT AKG 3.80952
62 4I9A NCN 3.81944
63 4KBA 1QM 3.92749
64 3FXU TSU 3.93443
65 3CIP ATP 4
66 5EYW PGA 4.01606
67 6D5M FW4 4.19162
68 4DXD 9PC 4.29293
69 2Z9I GLY ALA THR VAL 4.32099
70 6F5W KG1 4.33604
71 4UTW RFW 4.36681
72 4UTU LRY 4.36681
73 4WGF HX2 4.39024
74 3F5A SIA GAL NAG 4.47154
75 3KYQ DPV 4.52261
76 3QH2 3NM 4.52489
77 3CBC DBS 4.54545
78 4RJD TFP 4.54545
79 5HWV MBN 4.61538
80 2VPQ ANP 4.65632
81 2YAB AMP 4.70914
82 4BG4 ADP 4.77528
83 1F6D UDP 4.78723
84 1TRD PGH 4.8
85 5H2U 1N1 4.86891
86 1Y4Z PCI 4.88889
87 5O3Q CMP 5
88 2BVE PH5 5.04202
89 1S5P LYS GLY GLY ALA ALY ARG HIS ARG 5.10638
90 1NGP NPA 5.11628
91 2BTM PGA 5.15873
92 2ALG DAO 5.43478
93 4BT5 23B 5.44747
94 4KCF AKM 5.50661
95 5XDT ZI7 5.51948
96 3BIY 01K 5.52632
97 6BR8 6OU 5.55556
98 4X9X OLA 5.68562
99 5LRT ADP 5.70866
100 4MOB ADP 5.72289
101 1SDW IYT 5.73248
102 6CB2 OLC 5.80205
103 5OCG 9R5 5.82011
104 5DQ8 FLF 5.83333
105 5OUH L0B 5.85366
106 5W7B MYR 5.92417
107 4YMZ 13P 5.9761
108 5AZC PGT 6
109 2BO4 FLC 6.04534
110 2Z3U CRR 6.11765
111 4GU5 FAD 6.12245
112 1MFI FHC 6.14035
113 1NU4 MLA 6.18557
114 5OF1 SAL 6.19048
115 2QHV OC9 6.19048
116 3BEJ MUF 6.30252
117 4BJ8 BTN 6.34921
118 6FA4 D1W 6.35838
119 4K33 ACP 6.46154
120 1Q6O LG6 6.48148
121 4B9E FAH 6.64452
122 5LX9 OLB 6.69014
123 1RYD GLC 6.71835
124 3OJI PYV 6.87831
125 4XBA GMP 7
126 4XBA 5GP 7
127 3OQJ 3CX 7.00389
128 4FBL SPD 7.11744
129 3QXV MTX 7.14286
130 3B9Z CO2 7.2165
131 5LLB 6YZ 7.60456
132 2RIF AMP 7.80142
133 1HBK COA 7.86517
134 1HBK MYR 7.86517
135 1R6N 434 8.05687
136 5DYO FLU 8.7156
137 1F9V ADP 8.93372
138 6BVE PGA 8.97959
139 3KPB SAM 9.01639
140 4ZXF 4S7 9.11765
141 4AVV CD 9.31373
142 5URY PAM 9.58904
143 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 9.62343
144 6C28 WCA 11.2903
145 3T2W BTN 11.4754
146 4XMF HSM 11.9565
147 1QKQ MAN 11.9718
148 5C9J DAO 12.1212
149 3PPQ CHT 12.2186
150 2AGC DAO 12.3457
151 5JZJ AN2 12.7946
152 4INI AMP 13.0769
153 1GT4 UNA 13.8365
154 3REU ATP 14.6259
155 5KY9 GDP 15
156 1T0S BML 15.1163
157 1PVC ILE SER GLU VAL 16.1765
158 4OGQ 7PH 16.2162
159 6MJ7 ARG 18.1818
160 2Y69 CHD 19.3833
161 5Z84 CHD 19.3833
162 5W97 CHD 19.3833
163 5ZCO CHD 19.3833
164 3ZW2 GLA NAG GAL FUC 19.5402
165 2FYU FDN 27.4194
166 1M2Z BOG 28.5714
Pocket No.: 2; Query (leader) PDB : 4MIB; Ligand: 28M; Similar sites found with APoc: 40
This union binding pocket(no: 2) in the query (biounit: 4mib.bio1) has 79 residues
No: Leader PDB Ligand Sequence Similarity
1 4U8P UDP 0.974659
2 3A23 GAL 1.57895
3 5L2R MLA 1.92982
4 3QPB URA 2.12766
5 5YJS SAL 2.30769
6 2G30 ALA ALA PHE 2.32558
7 1RJW ETF 2.35988
8 5FPE 3TR 2.58398
9 2QHS OCA 2.95359
10 4PZ2 NAD 2.99625
11 2J6U DGT 3.07263
12 2IMW DDS 3.16092
13 6FRN FMN 3.17073
14 4D9C PMP 3.21637
15 3KP6 SAL 3.31126
16 4E1O PLP PVH 3.3264
17 4ZS4 ATP 3.58306
18 4I53 1C1 3.63128
19 5Y02 MXN 3.73832
20 5XLY C2E 3.7594
21 3EFS BTN 3.86266
22 3WSG CIT 3.96825
23 3IWJ NAD 4.37376
24 2QZX IVA VAL VAL STA ALA STA 4.38596
25 6BU0 IHP 4.58015
26 4BI7 PGA 4.66926
27 4WOE ADP 5.26316
28 3KVY URA 6.47249
29 3W54 RNB 6.99088
30 2H6T IVA VAL VAL STA ALA STA 7.35294
31 2ZQO NGA 7.69231
32 3UR0 SVR 8.34951
33 3A5Z KAA 8.37696
34 5YRV 5AD 8.75912
35 4R38 RBF 9.28571
36 1DKF BMS 10.3004
37 2DQA NAG NAG NAG 10.4839
38 3HCH RSM 10.9589
39 3N6M GTP 13.6364
40 4WG0 CHD 40
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