Receptor
PDB id Resolution Class Description Source Keywords
3CIZ 1.87 Å EC: 3.4.22.- 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: 3.4.22.- 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 (107)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 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 Kd = 0.46 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 Kd = 14 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 Ki = 0.23 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 Kd = 0.31 uM SX5 C18 H23 Br N2 O4 C[C@@H]1C[....
22 4J0A ic50 = 0.16 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 Ki = 0.15 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 6MVQ - K4M C27 H21 B F2 N4 O4 B(c1ccc(cc....
33 2DXS ic50 = 0.046 uM JTP C27 H30 N2 O4 CC(C)(C(=O....
34 3D5M ic50 < 0.01 uM 4MS C24 H25 Cl F N3 O6 S2 CC(C)(C)[C....
35 2YOJ ic50 = 5 nM 8Y6 C25 H14 F2 N4 O5 c1coc2c1c(....
36 4MIB ic50 = 0.2 nM 28M C25 H32 N4 O4 S CC(C)(C)c1....
37 4JJS - 1M9 C25 H28 F3 N O4 CC1CCC(CC1....
38 2D3U Ki = 0.12 uM CCT C19 H14 N2 O4 S2 Cc1ccccc1S....
39 4JU7 ic50 = 0.67 uM 1O6 C24 H29 N O4 CC1CCC(CC1....
40 3H98 ic50 < 0.005 uM B5P C19 H22 N6 O6 S2 CC(C)CCN1c....
41 6W4G ic50 = 11.1 uM SL4 C23 H20 F N3 O4 S CC(C)(C)[C....
42 4IH5 Kd = 78 uM 12R C11 H10 N6 c1ccc(cc1)....
43 2HWI ic50 = 3 uM VRX C18 H15 F N2 O4 S CCc1ccc(o1....
44 4MKA ic50 = 1 nM 2AY C26 H26 N2 O6 S CC(C)(C)c1....
45 3VQS ic50 = 0.0178 uM JT1 C28 H23 F7 N6 O4 S2 c1cc(ccc1C....
46 2BRK - CMF C27 H30 N2 O4 c1ccc(cc1)....
47 3CDE ic50 < 0.01 uM N3H C21 H23 N5 O6 S3 CC(C)CCN1C....
48 3CJ0 - SX2 C9 H9 Br N2 O3 c1cc(ncc1B....
49 6MVK - K4J C28 H23 B F2 N2 O6 B(c1ccc(cc....
50 3CVK ic50 < 0.01 uM N34 C21 H29 N5 O6 S2 CC(C)(C)CC....
51 4KAI - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
52 4JU3 ic50 = 0.085 uM 1O1 C21 H17 N O7 S Cc1ccc(cc1....
53 4MK9 ic50 = 9 nM 28R C24 H25 N3 O5 S CC(C)(C)c1....
54 4KE5 - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
55 3MF5 ic50 = 0.042 uM HJZ C24 H24 O2 S CC1CCC(CC1....
56 4KB7 - 690 C29 H28 B F N2 O6 S B1(c2ccccc....
57 5PZN - 8XP C27 H25 F N2 O3 CC(C)(C)NC....
58 4JJU - 1MB C21 H12 F5 N3 O2 c1cc(c(nc1....
59 1OS5 Kd = 0.14 uM NH1 C29 H37 N O4 S Cc1cc(c(cc....
60 3CO9 - 3MS C20 H23 N5 O6 S2 CC(C)CCN1C....
61 5CZB ic50 = 0.0257 uM 55W C26 H26 N7 O4 P Cc1ccc(c(c....
62 3CJ3 ic50 = 57 uM SX4 C18 H18 Br Cl N2 O c1ccc(c(c1....
63 3U4R ic50 = 0.039 uM 08F C27 H23 Cl N6 O6 S2 CS(=O)(=O)....
64 3GNW Kd = 0.79 nM XNC C34 H32 F N3 O5 S Cc1cccc(n1....
65 4MK8 ic50 = 1 nM 28Q C25 H30 N2 O4 S CC(C)(C)c1....
66 5TRK - 7HH C23 H19 Cl N2 O5 c1ccc(cc1)....
67 3HHK ic50 = 6 nM 77Z C23 H26 N4 O6 S CC(C)CCN1c....
68 3UPI ic50 = 6 nM 0C2 C25 H21 F2 N3 O5 S C[C@@H]1CO....
69 3D28 ic50 = 1.4 uM B34 C21 H20 N2 O4 S CC(C)[C@H]....
70 4IZ0 ic50 ~ 100 uM 2BI C10 H7 Cl3 N2 O3 S Cc1cc(no1)....
71 2O5D ic50 = 7 uM VR1 C24 H19 F N4 O7 S2 CCc1ccc(o1....
72 3CWJ ic50 < 0.01 uM 321 C22 H24 N4 O6 S3 CC(C)CCN1C....
73 3FQK ic50 = 0.081 uM 79Z C22 H23 F N2 O5 S CNC(=O)c1c....
74 2WHO ic50 = 0.02 uM VGI C20 H15 Br N2 O3 c1cc(cc(c1....
75 4EO6 Kd = 0.002 uM 0S2 C22 H31 N O3 S CC1CCC(CC1....
76 4EO8 Kd = 0.007 uM 0S3 C21 H30 N2 O3 S CC1CCC(CC1....
77 4TLR ic50 = 0.003 uM 33H C24 H33 N O5 S C[C@H](C[C....
78 4J04 ic50 = 11 uM 1JF C13 H7 Cl4 N O4 S c1cc(c(cc1....
79 3G86 ic50 = 0.005 uM T18 C25 H19 F2 N3 O6 S2 CS(=O)(=O)....
80 3QGF - 46F C24 H23 Cl F3 N5 O5 S COc1ccc(cc....
81 2JC1 ic50 = 3.8 uM 698 C24 H30 N2 O5 S CC(C)C[C@]....
82 4DRU Kd = 2.4 nM 0LN C32 H38 N4 O5 S CN1CCCCN(S....
83 2GC8 ic50 = 3.1 uM 885 C12 H15 Cl N2 O4 S Cc1cc(c(cc....
84 4IH6 Kd = 18 uM 1EP C17 H24 N2 O2 CC(C)[C@H]....
85 1GX5 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
86 3H59 - H59 C26 H30 F N3 O6 S2 CCC(C)(C)[....
87 3Q0Z - 23E C38 H38 N4 O5 c1ccc2c(c1....
88 1NHU Ki = 2.2 uM 153 C24 H18 Cl2 F3 N O3 c1ccc(cc1)....
89 1GX6 - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
90 3U4O ic50 = 0.053 uM 08E C20 H15 Cl N4 O3 c1cc2c(cc1....
91 3E51 ic50 = 0.014 uM N35 C21 H28 N6 O6 S2 CC(C)CCN1C....
92 4JU4 ic50 = 0.34 uM 1O3 C19 H13 Br F N O5 S c1ccc(cc1)....
93 2GIQ ic50 = 131 nM NN2 C21 H18 F N3 O4 S c1ccc2c(c1....
94 2FVC ic50 = 32 nM 888 C21 H21 N3 O4 S CC(C)CCN1c....
95 3BR9 ic50 = 0.062 uM DEY C23 H25 N5 O6 S2 CC(C)CCN1C....
96 6MVP - K4S C26 H24 B F N2 O6 S B(c1ccc(cc....
97 5TRI - 7HM C22 H16 Cl N O4 c1ccc2c(c1....
98 3SKH ic50 = 0.9 uM 058 C22 H15 Cl F N O2 c1ccc(cc1)....
99 1YVF ic50 = 0.1 uM PH7 C22 H16 Br N O4 c1ccc(cc1)....
100 2BRL - POO C31 H39 N3 O3 C[N@]1CCC[....
101 2HAI ic50 = 0.53 uM PFI C21 H27 F O4 CC(C)Oc1cc....
102 3FRZ - AG0 C29 H37 N5 O3 CCc1cc(cc(....
103 4J02 - 1JE C16 H17 Cl2 N O3 CCC[C@]1(c....
104 3SKE ic50 = 0.032 uM 054 C22 H14 F3 N5 O4 S c1cc2c(cc1....
105 4KBI - 1C0 C28 H25 B F2 N2 O6 S B1(c2c(cc(....
106 3H5S ic50 = 0.005 uM H5S C27 H30 F N3 O6 S2 Cc1cc(ccc1....
107 3UPH ic50 = 15 nM 0C1 C24 H19 F2 N3 O5 S CS(=O)(=O)....
70% Homology Family (120)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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 Kd = 0.46 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 Kd = 14 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 Ki = 0.23 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 Kd = 0.31 uM SX5 C18 H23 Br N2 O4 C[C@@H]1C[....
28 4J0A ic50 = 0.16 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 Ki = 0.15 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 6MVQ - K4M C27 H21 B F2 N4 O4 B(c1ccc(cc....
39 2DXS ic50 = 0.046 uM JTP C27 H30 N2 O4 CC(C)(C(=O....
40 3D5M ic50 < 0.01 uM 4MS C24 H25 Cl F N3 O6 S2 CC(C)(C)[C....
41 2YOJ ic50 = 5 nM 8Y6 C25 H14 F2 N4 O5 c1coc2c1c(....
42 4MIB ic50 = 0.2 nM 28M C25 H32 N4 O4 S CC(C)(C)c1....
43 4JJS - 1M9 C25 H28 F3 N O4 CC1CCC(CC1....
44 2D3U Ki = 0.12 uM CCT C19 H14 N2 O4 S2 Cc1ccccc1S....
45 4JU7 ic50 = 0.67 uM 1O6 C24 H29 N O4 CC1CCC(CC1....
46 3H98 ic50 < 0.005 uM B5P C19 H22 N6 O6 S2 CC(C)CCN1c....
47 6W4G ic50 = 11.1 uM SL4 C23 H20 F N3 O4 S CC(C)(C)[C....
48 4IH5 Kd = 78 uM 12R C11 H10 N6 c1ccc(cc1)....
49 2HWI ic50 = 3 uM VRX C18 H15 F N2 O4 S CCc1ccc(o1....
50 4MKA ic50 = 1 nM 2AY C26 H26 N2 O6 S CC(C)(C)c1....
51 3VQS ic50 = 0.0178 uM JT1 C28 H23 F7 N6 O4 S2 c1cc(ccc1C....
52 2BRK - CMF C27 H30 N2 O4 c1ccc(cc1)....
53 3CDE ic50 < 0.01 uM N3H C21 H23 N5 O6 S3 CC(C)CCN1C....
54 3CJ0 - SX2 C9 H9 Br N2 O3 c1cc(ncc1B....
55 6MVK - K4J C28 H23 B F2 N2 O6 B(c1ccc(cc....
56 3CVK ic50 < 0.01 uM N34 C21 H29 N5 O6 S2 CC(C)(C)CC....
57 4KAI - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
58 4JU3 ic50 = 0.085 uM 1O1 C21 H17 N O7 S Cc1ccc(cc1....
59 4MK9 ic50 = 9 nM 28R C24 H25 N3 O5 S CC(C)(C)c1....
60 4KE5 - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
61 3MF5 ic50 = 0.042 uM HJZ C24 H24 O2 S CC1CCC(CC1....
62 4KB7 - 690 C29 H28 B F N2 O6 S B1(c2ccccc....
63 5PZN - 8XP C27 H25 F N2 O3 CC(C)(C)NC....
64 4JJU - 1MB C21 H12 F5 N3 O2 c1cc(c(nc1....
65 1OS5 Kd = 0.14 uM NH1 C29 H37 N O4 S Cc1cc(c(cc....
66 3CO9 - 3MS C20 H23 N5 O6 S2 CC(C)CCN1C....
67 5CZB ic50 = 0.0257 uM 55W C26 H26 N7 O4 P Cc1ccc(c(c....
68 3CJ3 ic50 = 57 uM SX4 C18 H18 Br Cl N2 O c1ccc(c(c1....
69 3U4R ic50 = 0.039 uM 08F C27 H23 Cl N6 O6 S2 CS(=O)(=O)....
70 3GNW Kd = 0.79 nM XNC C34 H32 F N3 O5 S Cc1cccc(n1....
71 4MK8 ic50 = 1 nM 28Q C25 H30 N2 O4 S CC(C)(C)c1....
72 5TRK - 7HH C23 H19 Cl N2 O5 c1ccc(cc1)....
73 3HHK ic50 = 6 nM 77Z C23 H26 N4 O6 S CC(C)CCN1c....
74 3UPI ic50 = 6 nM 0C2 C25 H21 F2 N3 O5 S C[C@@H]1CO....
75 3D28 ic50 = 1.4 uM B34 C21 H20 N2 O4 S CC(C)[C@H]....
76 4IZ0 ic50 ~ 100 uM 2BI C10 H7 Cl3 N2 O3 S Cc1cc(no1)....
77 2O5D ic50 = 7 uM VR1 C24 H19 F N4 O7 S2 CCc1ccc(o1....
78 3CWJ ic50 < 0.01 uM 321 C22 H24 N4 O6 S3 CC(C)CCN1C....
79 3FQK ic50 = 0.081 uM 79Z C22 H23 F N2 O5 S CNC(=O)c1c....
80 2WHO ic50 = 0.02 uM VGI C20 H15 Br N2 O3 c1cc(cc(c1....
81 4EO6 Kd = 0.002 uM 0S2 C22 H31 N O3 S CC1CCC(CC1....
82 4EO8 Kd = 0.007 uM 0S3 C21 H30 N2 O3 S CC1CCC(CC1....
83 4TLR ic50 = 0.003 uM 33H C24 H33 N O5 S C[C@H](C[C....
84 4J04 ic50 = 11 uM 1JF C13 H7 Cl4 N O4 S c1cc(c(cc1....
85 3G86 ic50 = 0.005 uM T18 C25 H19 F2 N3 O6 S2 CS(=O)(=O)....
86 3QGF - 46F C24 H23 Cl F3 N5 O5 S COc1ccc(cc....
87 2JC1 ic50 = 3.8 uM 698 C24 H30 N2 O5 S CC(C)C[C@]....
88 4DRU Kd = 2.4 nM 0LN C32 H38 N4 O5 S CN1CCCCN(S....
89 2GC8 ic50 = 3.1 uM 885 C12 H15 Cl N2 O4 S Cc1cc(c(cc....
90 4IH6 Kd = 18 uM 1EP C17 H24 N2 O2 CC(C)[C@H]....
91 1GX5 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
92 3H59 - H59 C26 H30 F N3 O6 S2 CCC(C)(C)[....
93 3Q0Z - 23E C38 H38 N4 O5 c1ccc2c(c1....
94 1NHU Ki = 2.2 uM 153 C24 H18 Cl2 F3 N O3 c1ccc(cc1)....
95 1GX6 - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
96 3U4O ic50 = 0.053 uM 08E C20 H15 Cl N4 O3 c1cc2c(cc1....
97 3E51 ic50 = 0.014 uM N35 C21 H28 N6 O6 S2 CC(C)CCN1C....
98 4JU4 ic50 = 0.34 uM 1O3 C19 H13 Br F N O5 S c1ccc(cc1)....
99 2GIQ ic50 = 131 nM NN2 C21 H18 F N3 O4 S c1ccc2c(c1....
100 2FVC ic50 = 32 nM 888 C21 H21 N3 O4 S CC(C)CCN1c....
101 3BR9 ic50 = 0.062 uM DEY C23 H25 N5 O6 S2 CC(C)CCN1C....
102 6MVP - K4S C26 H24 B F N2 O6 S B(c1ccc(cc....
103 5TRI - 7HM C22 H16 Cl N O4 c1ccc2c(c1....
104 3SKH ic50 = 0.9 uM 058 C22 H15 Cl F N O2 c1ccc(cc1)....
105 1YVF ic50 = 0.1 uM PH7 C22 H16 Br N O4 c1ccc(cc1)....
106 2BRL - POO C31 H39 N3 O3 C[N@]1CCC[....
107 2HAI ic50 = 0.53 uM PFI C21 H27 F O4 CC(C)Oc1cc....
108 3FRZ - AG0 C29 H37 N5 O3 CCc1cc(cc(....
109 4J02 - 1JE C16 H17 Cl2 N O3 CCC[C@]1(c....
110 3SKE ic50 = 0.032 uM 054 C22 H14 F3 N5 O4 S c1cc2c(cc1....
111 4KBI - 1C0 C28 H25 B F2 N2 O6 S B1(c2c(cc(....
112 3H5S ic50 = 0.005 uM H5S C27 H30 F N3 O6 S2 Cc1cc(ccc1....
113 3UPH ic50 = 15 nM 0C1 C24 H19 F2 N3 O5 S CS(=O)(=O)....
114 4KHM - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
115 4KHR - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
116 3HKW Kd = 80 nM IX6 C30 H32 F N3 O6 S Cc1c(nc(o1....
117 6MVO - K4P C27 H23 B Cl F N2 O6 S B1(c2c(cc(....
118 2XI3 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
119 3QGI - 33F C29 H30 F6 N6 O6 S CC[C@H](C)....
120 3QGH - 63F C28 H26 F6 N6 O6 S c1cc(ccc1C....
50% Homology Family (120)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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 Kd = 0.46 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 Kd = 14 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 Ki = 0.23 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 Kd = 0.31 uM SX5 C18 H23 Br N2 O4 C[C@@H]1C[....
28 4J0A ic50 = 0.16 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 Ki = 0.15 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 6MVQ - K4M C27 H21 B F2 N4 O4 B(c1ccc(cc....
39 2DXS ic50 = 0.046 uM JTP C27 H30 N2 O4 CC(C)(C(=O....
40 3D5M ic50 < 0.01 uM 4MS C24 H25 Cl F N3 O6 S2 CC(C)(C)[C....
41 2YOJ ic50 = 5 nM 8Y6 C25 H14 F2 N4 O5 c1coc2c1c(....
42 4MIB ic50 = 0.2 nM 28M C25 H32 N4 O4 S CC(C)(C)c1....
43 4JJS - 1M9 C25 H28 F3 N O4 CC1CCC(CC1....
44 2D3U Ki = 0.12 uM CCT C19 H14 N2 O4 S2 Cc1ccccc1S....
45 4JU7 ic50 = 0.67 uM 1O6 C24 H29 N O4 CC1CCC(CC1....
46 3H98 ic50 < 0.005 uM B5P C19 H22 N6 O6 S2 CC(C)CCN1c....
47 6W4G ic50 = 11.1 uM SL4 C23 H20 F N3 O4 S CC(C)(C)[C....
48 4IH5 Kd = 78 uM 12R C11 H10 N6 c1ccc(cc1)....
49 2HWI ic50 = 3 uM VRX C18 H15 F N2 O4 S CCc1ccc(o1....
50 4MKA ic50 = 1 nM 2AY C26 H26 N2 O6 S CC(C)(C)c1....
51 3VQS ic50 = 0.0178 uM JT1 C28 H23 F7 N6 O4 S2 c1cc(ccc1C....
52 2BRK - CMF C27 H30 N2 O4 c1ccc(cc1)....
53 3CDE ic50 < 0.01 uM N3H C21 H23 N5 O6 S3 CC(C)CCN1C....
54 3CJ0 - SX2 C9 H9 Br N2 O3 c1cc(ncc1B....
55 6MVK - K4J C28 H23 B F2 N2 O6 B(c1ccc(cc....
56 3CVK ic50 < 0.01 uM N34 C21 H29 N5 O6 S2 CC(C)(C)CC....
57 4KAI - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
58 4JU3 ic50 = 0.085 uM 1O1 C21 H17 N O7 S Cc1ccc(cc1....
59 4MK9 ic50 = 9 nM 28R C24 H25 N3 O5 S CC(C)(C)c1....
60 4KE5 - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
61 3MF5 ic50 = 0.042 uM HJZ C24 H24 O2 S CC1CCC(CC1....
62 4KB7 - 690 C29 H28 B F N2 O6 S B1(c2ccccc....
63 5PZN - 8XP C27 H25 F N2 O3 CC(C)(C)NC....
64 4JJU - 1MB C21 H12 F5 N3 O2 c1cc(c(nc1....
65 1OS5 Kd = 0.14 uM NH1 C29 H37 N O4 S Cc1cc(c(cc....
66 3CO9 - 3MS C20 H23 N5 O6 S2 CC(C)CCN1C....
67 5CZB ic50 = 0.0257 uM 55W C26 H26 N7 O4 P Cc1ccc(c(c....
68 3CJ3 ic50 = 57 uM SX4 C18 H18 Br Cl N2 O c1ccc(c(c1....
69 3U4R ic50 = 0.039 uM 08F C27 H23 Cl N6 O6 S2 CS(=O)(=O)....
70 3GNW Kd = 0.79 nM XNC C34 H32 F N3 O5 S Cc1cccc(n1....
71 4MK8 ic50 = 1 nM 28Q C25 H30 N2 O4 S CC(C)(C)c1....
72 5TRK - 7HH C23 H19 Cl N2 O5 c1ccc(cc1)....
73 3HHK ic50 = 6 nM 77Z C23 H26 N4 O6 S CC(C)CCN1c....
74 3UPI ic50 = 6 nM 0C2 C25 H21 F2 N3 O5 S C[C@@H]1CO....
75 3D28 ic50 = 1.4 uM B34 C21 H20 N2 O4 S CC(C)[C@H]....
76 4IZ0 ic50 ~ 100 uM 2BI C10 H7 Cl3 N2 O3 S Cc1cc(no1)....
77 2O5D ic50 = 7 uM VR1 C24 H19 F N4 O7 S2 CCc1ccc(o1....
78 3CWJ ic50 < 0.01 uM 321 C22 H24 N4 O6 S3 CC(C)CCN1C....
79 3FQK ic50 = 0.081 uM 79Z C22 H23 F N2 O5 S CNC(=O)c1c....
80 2WHO ic50 = 0.02 uM VGI C20 H15 Br N2 O3 c1cc(cc(c1....
81 4EO6 Kd = 0.002 uM 0S2 C22 H31 N O3 S CC1CCC(CC1....
82 4EO8 Kd = 0.007 uM 0S3 C21 H30 N2 O3 S CC1CCC(CC1....
83 4TLR ic50 = 0.003 uM 33H C24 H33 N O5 S C[C@H](C[C....
84 4J04 ic50 = 11 uM 1JF C13 H7 Cl4 N O4 S c1cc(c(cc1....
85 3G86 ic50 = 0.005 uM T18 C25 H19 F2 N3 O6 S2 CS(=O)(=O)....
86 3QGF - 46F C24 H23 Cl F3 N5 O5 S COc1ccc(cc....
87 2JC1 ic50 = 3.8 uM 698 C24 H30 N2 O5 S CC(C)C[C@]....
88 4DRU Kd = 2.4 nM 0LN C32 H38 N4 O5 S CN1CCCCN(S....
89 2GC8 ic50 = 3.1 uM 885 C12 H15 Cl N2 O4 S Cc1cc(c(cc....
90 4IH6 Kd = 18 uM 1EP C17 H24 N2 O2 CC(C)[C@H]....
91 1GX5 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
92 3H59 - H59 C26 H30 F N3 O6 S2 CCC(C)(C)[....
93 3Q0Z - 23E C38 H38 N4 O5 c1ccc2c(c1....
94 1NHU Ki = 2.2 uM 153 C24 H18 Cl2 F3 N O3 c1ccc(cc1)....
95 1GX6 - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
96 3U4O ic50 = 0.053 uM 08E C20 H15 Cl N4 O3 c1cc2c(cc1....
97 3E51 ic50 = 0.014 uM N35 C21 H28 N6 O6 S2 CC(C)CCN1C....
98 4JU4 ic50 = 0.34 uM 1O3 C19 H13 Br F N O5 S c1ccc(cc1)....
99 2GIQ ic50 = 131 nM NN2 C21 H18 F N3 O4 S c1ccc2c(c1....
100 2FVC ic50 = 32 nM 888 C21 H21 N3 O4 S CC(C)CCN1c....
101 3BR9 ic50 = 0.062 uM DEY C23 H25 N5 O6 S2 CC(C)CCN1C....
102 6MVP - K4S C26 H24 B F N2 O6 S B(c1ccc(cc....
103 5TRI - 7HM C22 H16 Cl N O4 c1ccc2c(c1....
104 3SKH ic50 = 0.9 uM 058 C22 H15 Cl F N O2 c1ccc(cc1)....
105 1YVF ic50 = 0.1 uM PH7 C22 H16 Br N O4 c1ccc(cc1)....
106 2BRL - POO C31 H39 N3 O3 C[N@]1CCC[....
107 2HAI ic50 = 0.53 uM PFI C21 H27 F O4 CC(C)Oc1cc....
108 3FRZ - AG0 C29 H37 N5 O3 CCc1cc(cc(....
109 4J02 - 1JE C16 H17 Cl2 N O3 CCC[C@]1(c....
110 3SKE ic50 = 0.032 uM 054 C22 H14 F3 N5 O4 S c1cc2c(cc1....
111 4KBI - 1C0 C28 H25 B F2 N2 O6 S B1(c2c(cc(....
112 3H5S ic50 = 0.005 uM H5S C27 H30 F N3 O6 S2 Cc1cc(ccc1....
113 3UPH ic50 = 15 nM 0C1 C24 H19 F2 N3 O5 S CS(=O)(=O)....
114 4KHM - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
115 4KHR - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
116 3HKW Kd = 80 nM IX6 C30 H32 F N3 O6 S Cc1c(nc(o1....
117 6MVO - K4P C27 H23 B Cl F N2 O6 S B1(c2c(cc(....
118 2XI3 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
119 3QGI - 33F C29 H30 F6 N6 O6 S CC[C@H](C)....
120 3QGH - 63F C28 H26 F6 N6 O6 S c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
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 Ligands (3D)
Ligand no: 1; Ligand: SX1; Similar ligands found: 1154
No: Ligand Similarity coefficient
1 6CS 0.9999
2 GTQ 0.9935
3 54G 0.9934
4 5MK 0.9922
5 9TZ 0.9846
6 1P7 0.9761
7 3Z7 0.9757
8 BGC 0.9753
9 8S0 0.9741
10 GCS 0.9739
11 G3F 0.9734
12 4CS 0.9688
13 8GC 0.9666
14 CWS 0.9659
15 SAL 0.9653
16 HXX 0.9649
17 C2U 0.9646
18 VNJ 0.9645
19 BRT 0.9642
20 NMJ 0.9639
21 WCE 0.9621
22 3NT 0.9614
23 5B1 0.9613
24 DIU 0.9611
25 KUF 0.9601
26 EYK 0.9598
27 4ZC 0.9596
28 0P6 0.9592
29 IJZ 0.9590
30 3HB 0.9590
31 JBE 0.9588
32 G5V 0.9583
33 ES6 0.9581
34 3Z8 0.9575
35 GLC 0.9574
36 GAB 0.9573
37 4M4 0.9571
38 3AB 0.9563
39 GYE 0.9563
40 FOT 0.9562
41 53C 0.9561
42 3U4 0.9559
43 RM1 0.9556
44 GAL 0.9553
45 5HN 0.9549
46 4SV 0.9542
47 3MB 0.9539
48 DBX 0.9538
49 UNC 0.9536
50 OVV 0.9520
51 HJP 0.9517
52 3BZ 0.9516
53 5OB 0.9511
54 3OC 0.9511
55 IP0 0.9511
56 1DW 0.9509
57 42A 0.9503
58 KBB 0.9501
59 8CM 0.9500
60 V55 0.9494
61 JKE 0.9490
62 AHR 0.9489
63 LZM 0.9487
64 3R6 0.9485
65 XYP 0.9480
66 1WD 0.9476
67 7VS 0.9475
68 9MG 0.9472
69 M0Q 0.9470
70 H42 0.9469
71 6M9 0.9466
72 LGC 0.9463
73 I3A 0.9459
74 0RW 0.9457
75 7WV 0.9455
76 BZ3 0.9453
77 P9P 0.9452
78 MWP 0.9444
79 SVN 0.9442
80 F0J 0.9436
81 2HQ 0.9435
82 3SK 0.9432
83 QSB 0.9430
84 XQG 0.9430
85 E7Z 0.9429
86 4Z4 0.9427
87 2AQ 0.9427
88 DBH 0.9426
89 3F0 0.9426
90 25W 0.9426
91 N8Y 0.9425
92 G6D 0.9422
93 NOJ 0.9417
94 9TW 0.9416
95 KT7 0.9415
96 7NI 0.9415
97 COU 0.9413
98 OCH 0.9411
99 EA1 0.9409
100 4FS 0.9408
101 ES5 0.9405
102 JB5 0.9405
103 OVM 0.9399
104 9EW 0.9399
105 3HA 0.9398
106 Q88 0.9398
107 CHB 0.9392
108 03V 0.9392
109 6M4 0.9390
110 CWM 0.9387
111 4NC 0.9386
112 1NP 0.9384
113 N5J 0.9384
114 BZX 0.9383
115 F05 0.9382
116 LXC 0.9382
117 FE DB1 0.9380
118 1LQ 0.9378
119 Q6T 0.9377
120 IHB 0.9376
121 5RN 0.9376
122 VNL 0.9375
123 LKA 0.9375
124 FK1 0.9372
125 SHG 0.9371
126 ES9 0.9370
127 7B4 0.9370
128 3M0 0.9369
129 1SQ 0.9368
130 8WT 0.9367
131 GCU 0.9367
132 MEW 0.9364
133 ADE 0.9363
134 A7W 0.9362
135 B60 0.9362
136 1XM 0.9361
137 ES0 0.9360
138 5H1 0.9357
139 GUN 0.9357
140 24W 0.9357
141 DHB 0.9356
142 H4N 0.9355
143 IV2 0.9355
144 JPZ 0.9354
145 7HQ 0.9351
146 5Q0 0.9350
147 HPA 0.9349
148 4YS 0.9348
149 C2A 0.9347
150 5NU 0.9346
151 XAN 0.9346
152 86J 0.9345
153 5CU 0.9344
154 MRW 0.9344
155 ES1 0.9344
156 EUG 0.9343
157 ADZ 0.9343
158 JBH 0.9343
159 HH8 0.9341
160 APZ 0.9341
161 14O 0.9340
162 SHA 0.9339
163 5IQ 0.9336
164 R8S 0.9335
165 MYJ 0.9335
166 GRE 0.9335
167 BDP 0.9334
168 4XH 0.9332
169 5MB 0.9332
170 BOA 0.9331
171 4HM 0.9330
172 FA0 0.9329
173 F60 0.9327
174 9DG 0.9326
175 7MU 0.9325
176 JBK 0.9324
177 6AP 0.9324
178 DOB 0.9322
179 1P3 0.9322
180 DRL 0.9321
181 6PC 0.9320
182 5SG 0.9317
183 OW4 0.9314
184 6M1 0.9314
185 KJU 0.9314
186 2D0 0.9311
187 11S 0.9311
188 AZA 0.9310
189 10L 0.9309
190 A2F 0.9307
191 M5K 0.9302
192 JAE 0.9302
193 M1A 0.9302
194 6MP 0.9299
195 9DA 0.9299
196 8NY 0.9298
197 4A3 0.9297
198 7WA 0.9296
199 YH7 0.9295
200 QUZ 0.9294
201 9HX 0.9294
202 BP1 0.9292
203 AZ8 0.9292
204 4M0 0.9291
205 6F0 0.9290
206 FRU 0.9290
207 6AI 0.9289
208 ICO 0.9287
209 069 0.9286
210 FHB 0.9286
211 INO 0.9286
212 5MI 0.9286
213 IGA 0.9285
214 ORO 0.9284
215 XQ0 0.9284
216 HQY 0.9283
217 NNO 0.9281
218 M2K 0.9280
219 MAQ 0.9280
220 39A 0.9277
221 1P8 0.9277
222 12Q 0.9276
223 JLZ 0.9275
224 DIN 0.9275
225 NPY 0.9274
226 GIO 0.9273
227 AJ2 0.9271
228 141 0.9270
229 BHA 0.9269
230 UAN 0.9269
231 KKN 0.9268
232 2H5 0.9268
233 7HP 0.9266
234 PE0 0.9266
235 YCP 0.9266
236 GBD 0.9265
237 D1X 0.9265
238 ADK 0.9264
239 AQO 0.9263
240 VGD 0.9263
241 AKH 0.9262
242 2K4 0.9262
243 3HM 0.9260
244 MT0 0.9260
245 BEZ 0.9259
246 DMD 0.9259
247 EXO 0.9259
248 93K 0.9258
249 3MA 0.9258
250 1XN 0.9257
251 ES4 0.9257
252 FB1 0.9256
253 5WX 0.9253
254 HLZ 0.9252
255 4HC 0.9252
256 T9G 0.9252
257 3DO 0.9250
258 JZ3 0.9247
259 3XX 0.9247
260 PDC 0.9247
261 2ZV 0.9247
262 TTL 0.9247
263 FBV 0.9246
264 DIE 0.9246
265 42C 0.9245
266 3ID 0.9245
267 OVP 0.9241
268 51R 0.9239
269 DOR 0.9238
270 DBJ 0.9237
271 ISN 0.9236
272 0CU 0.9235
273 0W8 0.9233
274 PM6 0.9232
275 OXC 0.9231
276 5AC 0.9230
277 HQT 0.9230
278 XXR 0.9229
279 BEN 0.9228
280 G3E 0.9228
281 DX4 0.9227
282 DNF 0.9226
283 KJH 0.9226
284 67N 0.9226
285 XX2 0.9225
286 F5B 0.9225
287 LT2 0.9224
288 5GU 0.9223
289 KYD 0.9223
290 EVA 0.9223
291 DHK 0.9221
292 RSF 0.9221
293 3IT 0.9220
294 7N0 0.9220
295 GJS 0.9218
296 JA8 0.9218
297 S76 0.9218
298 TSS 0.9216
299 BHO 0.9215
300 2EC 0.9215
301 1PT 0.9215
302 SOR 0.9214
303 ES2 0.9213
304 AZG 0.9211
305 0JD 0.9210
306 BAM 0.9208
307 GAG 0.9208
308 IPZ 0.9208
309 5XC 0.9207
310 J9W 0.9206
311 QWN 0.9205
312 BTE 0.9204
313 F31 0.9204
314 32X 0.9204
315 5WY 0.9204
316 5WV 0.9204
317 UFO 0.9204
318 MUA 0.9204
319 6VD 0.9204
320 286 0.9203
321 290 0.9203
322 0F9 0.9203
323 NCA 0.9202
324 O72 0.9201
325 LSA 0.9201
326 J9T 0.9200
327 F12 0.9200
328 1LM 0.9200
329 SYG 0.9199
330 NBZ 0.9198
331 5QY 0.9198
332 HHA 0.9197
333 PZA 0.9197
334 5QX 0.9195
335 4MU 0.9193
336 27Y 0.9193
337 3WA 0.9193
338 2DR 0.9192
339 R8V 0.9190
340 NIO 0.9189
341 2HO 0.9189
342 MWJ 0.9189
343 NK 0.9188
344 2CK 0.9187
345 G2F 0.9183
346 OMD 0.9181
347 45L 0.9180
348 7W1 0.9178
349 XCZ 0.9177
350 R8A 0.9177
351 Q24 0.9175
352 7W4 0.9175
353 60P 0.9174
354 PXL 0.9174
355 ASC 0.9171
356 GM7 0.9171
357 82I 0.9171
358 SS1 0.9171
359 2CQ 0.9170
360 UNU 0.9169
361 QXW 0.9169
362 OAA 0.9167
363 4XR 0.9167
364 AW5 0.9166
365 JND 0.9166
366 ES7 0.9165
367 HQD 0.9165
368 36R 0.9164
369 DFB 0.9164
370 1LN 0.9163
371 KJY 0.9161
372 5JQ 0.9161
373 BR9 0.9159
374 QAT 0.9158
375 GCB 0.9158
376 HZQ 0.9158
377 3PF 0.9158
378 N2I 0.9157
379 CFP 0.9156
380 34D 0.9155
381 SXS 0.9155
382 6LW 0.9155
383 FYU 0.9153
384 SKA 0.9153
385 BCP 0.9152
386 SWD 0.9150
387 M1E 0.9149
388 SYV 0.9149
389 SE2 0.9148
390 SRO 0.9148
391 FUL 0.9148
392 MZG 0.9147
393 IFM 0.9147
394 23A 0.9146
395 173 0.9146
396 0R0 0.9145
397 SJ5 0.9145
398 FGZ 0.9144
399 GZ8 0.9144
400 Y8I 0.9144
401 TIU 0.9144
402 5JC 0.9142
403 MR1 0.9142
404 DHQ 0.9141
405 47J 0.9140
406 D48 0.9140
407 AC0 0.9138
408 J5I 0.9137
409 GDE 0.9137
410 NIZ 0.9136
411 4JJ 0.9135
412 15L 0.9134
413 IPB 0.9133
414 L99 0.9133
415 150 0.9132
416 JZ1 0.9132
417 WOO 0.9132
418 4ZE 0.9131
419 HIO 0.9131
420 7ZE 0.9130
421 HMU 0.9129
422 DEN 0.9129
423 495 0.9129
424 MCT 0.9128
425 KBG 0.9128
426 5VM 0.9128
427 2AL 0.9127
428 TH7 0.9125
429 HT4 0.9123
430 1WG 0.9123
431 AZF 0.9123
432 MWM 0.9122
433 8ZE 0.9122
434 ET2 0.9122
435 EQT 0.9122
436 HX3 0.9120
437 NTZ 0.9120
438 TM7 0.9119
439 PBC 0.9119
440 FBW 0.9118
441 DPZ 0.9118
442 37T 0.9114
443 NCD 0.9113
444 DA4 0.9112
445 2YU 0.9112
446 LDP 0.9112
447 QOS 0.9111
448 4JT 0.9111
449 AZ9 0.9111
450 GLA 0.9111
451 XBZ 0.9109
452 CLW 0.9109
453 2AC 0.9108
454 FP1 0.9107
455 VGL 0.9107
456 4ME 0.9107
457 2AK 0.9107
458 4AA 0.9106
459 2LP 0.9106
460 GZL 0.9104
461 XYD 0.9102
462 QSH 0.9102
463 F4Z 0.9101
464 FBB 0.9101
465 7VJ 0.9100
466 O7U 0.9100
467 HH5 0.9098
468 NTM 0.9098
469 5JL 0.9097
470 HMH 0.9096
471 24B 0.9095
472 QAS 0.9093
473 3FH 0.9093
474 XYS 0.9092
475 PD2 0.9090
476 URC 0.9089
477 FDB 0.9089
478 HY3 0.9089
479 NID 0.9088
480 6GU 0.9087
481 12M 0.9087
482 IFL 0.9086
483 4CL 0.9085
484 KDV 0.9085
485 1AL 0.9085
486 MLT 0.9085
487 SS2 0.9085
488 A1U 0.9082
489 ISZ 0.9082
490 M6N 0.9082
491 URF 0.9081
492 ABV 0.9081
493 K2T 0.9080
494 C2Y 0.9079
495 TH0 0.9079
496 ALL 0.9078
497 JZ2 0.9077
498 NDM 0.9077
499 RAM 0.9077
500 9R5 0.9077
501 XAZ 0.9076
502 SRT 0.9076
503 7CZ 0.9076
504 329 0.9075
505 NTN 0.9075
506 MO8 0.9073
507 QWW 0.9073
508 PHT 0.9072
509 BMA 0.9072
510 2BG 0.9072
511 JFJ 0.9071
512 R9S 0.9071
513 14J 0.9070
514 3MG 0.9069
515 0N7 0.9068
516 JUG 0.9068
517 0FO 0.9068
518 9PY 0.9068
519 ONR 0.9067
520 NPO 0.9067
521 OXZ 0.9066
522 2MP 0.9065
523 KLW 0.9065
524 091 0.9064
525 OW7 0.9063
526 MS9 0.9063
527 M2H 0.9062
528 F9Y 0.9062
529 4HO 0.9062
530 8TX 0.9062
531 G1O 0.9062
532 UEG 0.9060
533 K5W 0.9060
534 X0V 0.9060
535 PYQ 0.9059
536 IND 0.9057
537 BZF 0.9056
538 2ZQ 0.9054
539 34A 0.9053
540 DYA 0.9053
541 YSO 0.9053
542 CTL 0.9053
543 INE 0.9050
544 QX2 0.9049
545 TC7 0.9049
546 RNS 0.9049
547 28N 0.9049
548 GIF 0.9048
549 RIB 0.9047
550 B55 0.9047
551 ODO 0.9047
552 TDR 0.9046
553 BZI 0.9045
554 BE7 0.9044
555 XM0 0.9044
556 2MN 0.9043
557 SKM 0.9043
558 GTR 0.9042
559 75K 0.9041
560 43M 0.9041
561 OXQ 0.9040
562 ASO 0.9040
563 RXA 0.9040
564 VOH 0.9037
565 BTY 0.9037
566 J9Q 0.9037
567 PFB 0.9037
568 XIY 0.9037
569 3DM 0.9035
570 4FH 0.9033
571 M1Q 0.9033
572 5RO 0.9032
573 QBK 0.9032
574 8IG 0.9030
575 GIV 0.9030
576 RSO 0.9029
577 1GN 0.9029
578 T6C 0.9028
579 2A7 0.9027
580 4JP 0.9027
581 45C 0.9026
582 YQA 0.9025
583 WBU 0.9024
584 B62 0.9024
585 ZZT 0.9023
586 8G0 0.9023
587 BNS 0.9023
588 275 0.9022
589 NOY 0.9021
590 M4E 0.9020
591 5UC 0.9019
592 2LY 0.9019
593 2FY 0.9018
594 ZWZ 0.9018
595 GVH 0.9018
596 G4D 0.9018
597 CFF 0.9018
598 0TR 0.9018
599 TEO 0.9018
600 FBT 0.9017
601 JZ4 0.9017
602 MAN 0.9017
603 SVD 0.9016
604 KOJ 0.9016
605 ICP 0.9015
606 EKZ 0.9015
607 0CT 0.9014
608 TLD 0.9013
609 JBQ 0.9013
610 JIF 0.9012
611 7MH 0.9012
612 AX7 0.9012
613 QPR 0.9012
614 R9Y 0.9012
615 TOF 0.9011
616 1U6 0.9011
617 7ME 0.9010
618 2XX 0.9009
619 5MH 0.9009
620 PZI 0.9009
621 PHB 0.9007
622 1F1 0.9006
623 SOE 0.9006
624 261 0.9005
625 JXN 0.9005
626 BEA 0.9005
627 PYD 0.9004
628 LZ1 0.9004
629 D3M 0.9004
630 IDM 0.9003
631 3NY 0.9003
632 FDK 0.9002
633 SWA 0.9002
634 IFP 0.9001
635 GXY 0.9001
636 NQ 0.9001
637 RMN 0.9001
638 LMR 0.8999
639 0R1 0.8998
640 6R8 0.8998
641 DQU 0.8998
642 284 0.8998
643 AGK 0.8997
644 0TU 0.8997
645 0LH 0.8996
646 QSC 0.8995
647 1MC 0.8993
648 MQN 0.8993
649 URQ 0.8993
650 TEP 0.8992
651 X09 0.8992
652 IT2 0.8992
653 A13 0.8991
654 CN0 0.8990
655 F81 0.8990
656 MPI 0.8990
657 CFI 0.8989
658 B53 0.8989
659 NVU 0.8989
660 226 0.8989
661 92K 0.8988
662 RCO 0.8988
663 6NT 0.8987
664 XYL 0.8986
665 BSX 0.8985
666 270 0.8985
667 CTS 0.8984
668 VXX 0.8983
669 4SX 0.8982
670 FPK 0.8982
671 CRS 0.8981
672 5CL 0.8979
673 OTW 0.8979
674 4TU 0.8977
675 II6 0.8977
676 DNC 0.8976
677 D07 0.8976
678 FLV 0.8976
679 4YO 0.8976
680 2ZM 0.8975
681 M58 0.8975
682 0HO 0.8975
683 3CH 0.8975
684 EJZ 0.8974
685 P3K 0.8972
686 H76 0.8972
687 L3Q 0.8971
688 8XQ 0.8971
689 92P 0.8970
690 MZB 0.8969
691 URA 0.8968
692 MVN 0.8967
693 RB5 0.8965
694 7WR 0.8965
695 4JO 0.8964
696 SF6 0.8964
697 8W9 0.8963
698 BK9 0.8961
699 TTY 0.8961
700 PAB 0.8960
701 1M2 0.8956
702 9KH 0.8956
703 ARB 0.8955
704 23J 0.8954
705 H7Y 0.8953
706 3A9 0.8952
707 XHP 0.8952
708 PXM 0.8951
709 LG5 0.8951
710 149 0.8951
711 B57 0.8949
712 TLA 0.8947
713 2HU 0.8946
714 HNQ 0.8946
715 LG3 0.8946
716 AJV 0.8945
717 MBG 0.8945
718 HBD 0.8942
719 4JQ 0.8941
720 VK3 0.8940
721 HQ9 0.8935
722 TFU 0.8934
723 ASP 0.8934
724 GLT 0.8933
725 PQ0 0.8932
726 LNR 0.8931
727 ZZ3 0.8930
728 12B 0.8929
729 CYT 0.8929
730 Z5P 0.8927
731 DEE 0.8927
732 INS 0.8927
733 BVF 0.8925
734 NDH 0.8922
735 HLR 0.8922
736 EDR 0.8921
737 9FL 0.8921
738 B3R 0.8919
739 5NI 0.8918
740 F9P 0.8915
741 LCN 0.8914
742 7B3 0.8914
743 97T 0.8913
744 26D 0.8913
745 FH2 0.8912
746 8H8 0.8911
747 MB1 0.8911
748 AEH 0.8911
749 6ME 0.8911
750 M1H 0.8910
751 TPA 0.8910
752 0HN 0.8909
753 HQJ 0.8909
754 Z82 0.8909
755 CLZ 0.8908
756 OA3 0.8907
757 MBD 0.8907
758 FBM 0.8905
759 PH2 0.8905
760 CWJ 0.8904
761 M3T 0.8904
762 4MA 0.8904
763 AMC 0.8904
764 1Y6 0.8903
765 4H2 0.8902
766 39O 0.8902
767 M6Z 0.8901
768 YIO 0.8900
769 PEY 0.8899
770 717 0.8899
771 826 0.8899
772 PBZ 0.8898
773 EV0 0.8896
774 NSP 0.8895
775 282 0.8894
776 GLY PRO 0.8894
777 ZXD 0.8894
778 HEW 0.8893
779 KIB 0.8893
780 2FG 0.8892
781 2MI 0.8891
782 FQI 0.8891
783 X6X 0.8891
784 35C 0.8890
785 PRY 0.8890
786 IUR 0.8888
787 7MX 0.8888
788 DTL 0.8887
789 DHS 0.8885
790 AC6 0.8885
791 PRF 0.8885
792 GT0 0.8884
793 ABI 0.8884
794 SF9 0.8884
795 2FQ 0.8884
796 94W 0.8883
797 GV9 0.8883
798 KFH 0.8882
799 AS3 0.8882
800 GOX 0.8882
801 FBU 0.8881
802 6RQ 0.8881
803 HHQ 0.8881
804 DMJ 0.8880
805 6NI 0.8879
806 NEQ 0.8879
807 GXL 0.8879
808 DIG 0.8877
809 EOL 0.8876
810 DHR 0.8875
811 JZ9 0.8874
812 LRH 0.8873
813 FA1 0.8873
814 P92 0.8872
815 PYG 0.8872
816 FUC 0.8871
817 4XV 0.8871
818 GAF 0.8871
819 TWO 0.8871
820 8GF 0.8871
821 TBP 0.8869
822 ADA 0.8869
823 CIG 0.8869
824 44W 0.8869
825 NFQ 0.8868
826 GOO 0.8868
827 PEZ 0.8866
828 0FK 0.8866
829 PKU 0.8865
830 A29 0.8864
831 42J 0.8864
832 PMB 0.8863
833 BCU 0.8862
834 BNT 0.8862
835 XBT 0.8862
836 HHR 0.8859
837 6OT 0.8857
838 44V 0.8856
839 174 0.8856
840 RD4 0.8855
841 FB2 0.8855
842 P72 0.8854
843 HGQ 0.8853
844 UFV 0.8852
845 QIC 0.8852
846 PY7 0.8851
847 3RK 0.8850
848 TAG 0.8850
849 PFL 0.8849
850 8HC 0.8848
851 OHP 0.8848
852 X05 0.8848
853 CKU 0.8847
854 1XX 0.8847
855 H33 0.8846
856 4AV 0.8845
857 0MK 0.8841
858 I1E 0.8840
859 HFB 0.8840
860 2CM 0.8838
861 KTA 0.8838
862 MJ2 0.8837
863 2ZX 0.8836
864 3CE 0.8835
865 8WO 0.8834
866 9CA 0.8834
867 FAN 0.8833
868 HBA 0.8833
869 IBF 0.8833
870 51F 0.8833
871 PCA 0.8832
872 SYN 0.8831
873 13X 0.8831
874 HA5 0.8831
875 4XS 0.8830
876 1U1 0.8829
877 GOG 0.8829
878 0GZ 0.8829
879 3FA 0.8829
880 DQN 0.8828
881 AIN 0.8825
882 JTH 0.8825
883 15E 0.8825
884 2MY 0.8822
885 15N 0.8822
886 ZYR 0.8822
887 ZB1 0.8821
888 PRZ 0.8820
889 AH8 0.8819
890 6JN 0.8819
891 DGJ 0.8819
892 JFD 0.8819
893 CIT 0.8819
894 9FE 0.8818
895 DFU 0.8818
896 LYL 0.8817
897 Q7A 0.8817
898 BDF 0.8816
899 RIP 0.8816
900 PRO 0.8815
901 LFR 0.8814
902 AEF 0.8814
903 BCF 0.8814
904 AJY 0.8813
905 ABN 0.8812
906 8OZ 0.8811
907 JB8 0.8811
908 HBX 0.8810
909 PHH 0.8809
910 I6G 0.8808
911 DUB 0.8808
912 B2J 0.8807
913 1DV 0.8806
914 4P5 0.8805
915 M0W 0.8804
916 06B 0.8802
917 BR8 0.8801
918 1DJ 0.8801
919 MXN 0.8800
920 GMN 0.8800
921 BBF 0.8800
922 FLM 0.8799
923 6UA 0.8798
924 C21 0.8798
925 5AN 0.8798
926 2C9 0.8795
927 209 0.8795
928 J1Z 0.8794
929 RJY 0.8793
930 MRZ 0.8793
931 PBA 0.8793
932 AN0 0.8792
933 6MH 0.8792
934 AX2 0.8791
935 JXW 0.8790
936 3BU 0.8789
937 2TQ 0.8789
938 AMG 0.8789
939 MNM 0.8787
940 IDH 0.8786
941 1X7 0.8785
942 RHU 0.8785
943 LEU 0.8785
944 K6X 0.8785
945 PA1 0.8784
946 5ZE 0.8784
947 FA3 0.8784
948 3MC 0.8782
949 RM4 0.8781
950 MFB 0.8780
951 C9E 0.8778
952 GCW 0.8777
953 1N4 0.8777
954 TBS 0.8776
955 1IT 0.8776
956 SYA 0.8775
957 QDK 0.8773
958 RNT 0.8772
959 SR1 0.8772
960 XUL 0.8770
961 GLF 0.8770
962 P84 0.8769
963 CXF 0.8768
964 4KL 0.8768
965 FEH 0.8767
966 40E 0.8766
967 IPM 0.8765
968 94N 0.8765
969 PCI 0.8763
970 FCA 0.8762
971 HY1 0.8761
972 E1T 0.8761
973 PEP 0.8761
974 4NG 0.8758
975 FUD 0.8757
976 8GK 0.8757
977 NBE 0.8756
978 SIF 0.8756
979 LDR 0.8756
980 MFU 0.8756
981 AFR 0.8755
982 20J 0.8755
983 FUF 0.8754
984 TAR 0.8753
985 3AY 0.8753
986 2CH 0.8753
987 1QP 0.8753
988 HLD 0.8752
989 PHU 0.8751
990 0XT 0.8751
991 293 0.8750
992 ZVO 0.8750
993 MHK 0.8748
994 CAQ 0.8748
995 K17 0.8747
996 PYF 0.8746
997 4A5 0.8746
998 QX4 0.8746
999 JAW 0.8743
1000 IF7 0.8742
1001 9TY 0.8741
1002 SW7 0.8741
1003 TZE 0.8739
1004 EMZ 0.8738
1005 280 0.8738
1006 ERH 0.8737
1007 8EZ 0.8734
1008 2F6 0.8733
1009 7WG 0.8733
1010 3MH 0.8732
1011 5NE 0.8732
1012 23W 0.8731
1013 PYC 0.8731
1014 OTD 0.8730
1015 L5V 0.8729
1016 JZ5 0.8729
1017 KP6 0.8728
1018 I2M 0.8728
1019 2A9 0.8728
1020 OXE 0.8727
1021 MAK 0.8726
1022 N8P 0.8726
1023 FCB 0.8726
1024 SMV 0.8725
1025 FSW 0.8725
1026 260 0.8724
1027 CBF 0.8723
1028 X8D 0.8722
1029 FPY 0.8721
1030 ZZ8 0.8720
1031 4VP 0.8720
1032 52C 0.8719
1033 WDL 0.8718
1034 M4T 0.8716
1035 FFP 0.8715
1036 2AF 0.8715
1037 948 0.8714
1038 JDN 0.8713
1039 ZBT 0.8713
1040 ASN 0.8712
1041 JZ0 0.8712
1042 BEW 0.8711
1043 4JM 0.8711
1044 L89 0.8708
1045 4VS 0.8707
1046 92Z 0.8706
1047 4SD 0.8706
1048 A65 0.8705
1049 TRA 0.8705
1050 1AN 0.8704
1051 6BL 0.8702
1052 JKZ 0.8701
1053 9RW 0.8700
1054 9AP 0.8700
1055 F3B 0.8699
1056 9CL 0.8698
1057 1KP 0.8697
1058 8LG 0.8697
1059 FP2 0.8697
1060 RPQ 0.8695
1061 JYB 0.8692
1062 B5D 0.8690
1063 95Z 0.8689
1064 938 0.8689
1065 7I2 0.8689
1066 AL0 0.8688
1067 463 0.8687
1068 7D2 0.8685
1069 3AL 0.8681
1070 4VY 0.8681
1071 GTZ 0.8680
1072 TSU 0.8680
1073 TP5 0.8679
1074 Q02 0.8678
1075 FCR 0.8677
1076 4WL 0.8671
1077 93Q 0.8668
1078 COI 0.8668
1079 ENL 0.8667
1080 HSE 0.8666
1081 ABE 0.8665
1082 TCZ 0.8663
1083 SMN 0.8661
1084 SLS 0.8660
1085 NGO 0.8659
1086 HTS 0.8659
1087 Q71 0.8656
1088 265 0.8655
1089 AY4 0.8652
1090 2PG 0.8652
1091 BZJ 0.8651
1092 WOT 0.8650
1093 SFU 0.8648
1094 ROR 0.8646
1095 ITN 0.8645
1096 GTL 0.8644
1097 H62 0.8643
1098 6X8 0.8640
1099 2AS 0.8639
1100 R20 0.8639
1101 MT5 0.8639
1102 XLS 0.8638
1103 PAF 0.8637
1104 2RH 0.8637
1105 76X 0.8631
1106 SC2 0.8630
1107 GHM 0.8628
1108 RBL 0.8628
1109 GLU 0.8628
1110 FBA 0.8626
1111 JU2 0.8626
1112 1AB 0.8624
1113 61M 0.8618
1114 1A7 0.8617
1115 N7P 0.8616
1116 PEQ 0.8616
1117 1WC 0.8616
1118 6HQ 0.8616
1119 9ZE 0.8614
1120 LI6 0.8614
1121 MNN 0.8610
1122 0OC 0.8610
1123 1MR 0.8610
1124 KGK 0.8609
1125 XXP 0.8608
1126 ICF 0.8602
1127 3HP 0.8601
1128 8EW 0.8600
1129 EDG 0.8600
1130 DAS 0.8600
1131 FUB 0.8598
1132 YAN 0.8595
1133 4P0 0.8594
1134 SD4 0.8584
1135 KYA 0.8583
1136 HDH 0.8581
1137 9X7 0.8580
1138 GCV 0.8580
1139 XXG 0.8580
1140 5XB 0.8571
1141 680 0.8570
1142 UY7 0.8568
1143 PBE 0.8567
1144 XSP 0.8566
1145 LPK 0.8565
1146 GLO 0.8563
1147 L7T 0.8562
1148 MMA 0.8561
1149 4ZA 0.8554
1150 F1A 0.8544
1151 39U 0.8541
1152 CDV 0.8529
1153 FIX 0.8529
1154 FBG 0.8525
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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