-->
Receptor
PDB id Resolution Class Description Source Keywords
3HKW 1.55 Å EC: 2.7.7.48 HCV NS5B GENOTYPE 1A IN COMPLEX WITH 1,5 BENZODIAZEPINE INHI HEPATITIS C VIRUS SUBTYPE 1A HCV POLYMERASE SUBTYPE 1A 1 5-BENZODIAZEPINE TRANSFERASE
Ref.: 1A/1B SUBTYPE PROFILING OF NONNUCLEOSIDE POLYMERASE INHIBITORS OF HEPATITIS C VIRUS J.VIROL. V. 84 2923 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:586;
A:587;
A:589;
B:585;
B:586;
B:588;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
IX6 A:579;
B:579;
C:579;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 38 nM
581.655 C30 H32 F N3 O6 S Cc1c(...
SO4 A:580;
A:581;
A:582;
A:583;
A:584;
A:585;
A:588;
B:580;
B:581;
B:582;
B:583;
B:584;
B:587;
C:580;
C:581;
C:582;
C:583;
C:584;
C:585;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HKW 1.55 Å EC: 2.7.7.48 HCV NS5B GENOTYPE 1A IN COMPLEX WITH 1,5 BENZODIAZEPINE INHI HEPATITIS C VIRUS SUBTYPE 1A HCV POLYMERASE SUBTYPE 1A 1 5-BENZODIAZEPINE TRANSFERASE
Ref.: 1A/1B SUBTYPE PROFILING OF NONNUCLEOSIDE POLYMERASE INHIBITORS OF HEPATITIS C VIRUS J.VIROL. V. 84 2923 2010
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 4KHM - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
2 4KHR - 1PV C27 H25 B F2 N2 O6 S B(c1ccc(cc....
3 3HKW Kd = 38 nM IX6 C30 H32 F N3 O6 S Cc1c(nc(o1....
4 2XI3 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
5 3QGI - 33F C29 H30 F6 N6 O6 S CC[C@H](C)....
6 3QGH - 63F C28 H26 F6 N6 O6 S c1cc(ccc1C....
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: IX6; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 IX6 1 1
2 XNC 0.604478 0.934066
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HKW; Ligand: IX6; Similar sites found with APoc: 99
This union binding pocket(no: 1) in the query (biounit: 3hkw.bio2) has 49 residues
No: Leader PDB Ligand Sequence Similarity
1 5IM3 DTP 1.0327
2 3JQ3 ADP 1.36612
3 1YFS ALA 1.50538
4 5KJW 53C 1.63934
5 1V59 NAD 1.67364
6 1U1J C2F 1.72117
7 5L2R MLA 1.89329
8 3GD9 GLC BGC BGC BGC 1.90736
9 4RYV ZEA 1.93548
10 5G48 1FL 2.13904
11 1RJW ETF 2.35988
12 2VQ5 HBA 2.48756
13 5FPE 3TR 2.58398
14 2AXR ABL 2.58449
15 5U97 PIT 2.6616
16 5OSW DIU 2.75387
17 3R9C ECL 2.87081
18 1ELI PYC 3.08483
19 1LSH PLD 3.09811
20 1HXD BTN 3.11526
21 2D3Y DU 3.19635
22 4XMF HSM 3.26087
23 4RF7 ARG 3.27022
24 3ZQE DXC 3.27869
25 4MGA 27L 3.52941
26 4MGB XDH 3.52941
27 4MGD 27N 3.52941
28 4TV1 36M 3.58566
29 5DCH 1YO 3.64583
30 4BG4 ADP 3.65169
31 4YRI 4JH 3.72807
32 5H2U 1N1 3.74532
33 2QHV OC9 3.80952
34 4RD0 GDP 3.85542
35 2G30 ALA ALA PHE 3.87597
36 4KBA 1QM 3.92749
37 1VBO MAN MAN MAN 4.02685
38 5MQW ATP 4.03226
39 5MQW GTP 4.03226
40 4MOB ADP 4.21687
41 3SAO DBH 4.375
42 5DYO FLU 4.71698
43 1Y4Z PCI 4.88889
44 3TTZ 07N 5.05051
45 1F9V ADP 5.16351
46 1MFI FHC 5.26316
47 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 5.43933
48 3CBC DBS 5.55556
49 2Z3U CRR 5.64706
50 4R38 RBF 5.71429
51 3G1Z AMP 5.82822
52 1Y7P RIP 5.8296
53 6GNO XDI 5.92593
54 5NM7 GLY 6.01504
55 1UGY GLA GLC 6.01504
56 5D9G GLU ASN LEU TYR PHE GLN 6.09756
57 2GTF P1R 6.11111
58 3GUZ PAF 6.25
59 3NZ1 3NY 6.51341
60 4IEN GDP 6.74847
61 2RDE C2E 6.77291
62 4WGF HX2 6.82927
63 1F5F DHT 6.82927
64 1RYD GLC 6.97674
65 1QKQ MAN 7.04225
66 4WOE ADP 7.22892
67 3KP6 SAL 7.28477
68 3H0L ADP 7.44681
69 4LOC OXM 7.57315
70 5LX9 OLB 7.74648
71 4V1T ADP 7.8125
72 2C3Q GTX 8.09717
73 1YRO UDP 8.39161
74 3KJQ B94 8.42105
75 5F6U 5VK 8.9172
76 2VL1 GLY GLY 9.2827
77 5W7B MYR 10.6383
78 3QSB 743 11.2022
79 5OCG 9R5 11.6402
80 5CLO NS8 11.8644
81 6CS9 PIO 12.1951
82 2AGC DAO 12.3457
83 6FA4 D1W 12.7168
84 1SDW IYT 14.0127
85 1B4B ARG 14.0845
86 3N6M GTP 14.7186
87 5KY9 GDP 15
88 5Y4R C2E 15.1724
89 5C1M OLC 15.2
90 5XLY C2E 18.0451
91 2YKL NLD 18.5185
92 2WCU FUC 18.7919
93 2TPI ILE VAL 18.9655
94 5C9J DAO 20.202
95 5ZCO CHD 27.6596
96 5Z84 CHD 27.6596
97 5Y02 MXN 33.6449
98 5Y02 HBX 33.6449
99 4WG0 CHD 40
Pocket No.: 2; Query (leader) PDB : 3HKW; Ligand: IX6; Similar sites found with APoc: 39
This union binding pocket(no: 2) in the query (biounit: 3hkw.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5K7K 6RJ 1.25786
2 3WXL ADP 1.37694
3 3SQP 3J8 1.88285
4 4ZBR NPS 2.0654
5 4ZBR DIF 2.0654
6 1UDY FAD 2.27273
7 1UDY CS8 2.27273
8 1GAR U89 2.35849
9 4I9B 1KA 2.51451
10 3OKI OKI 2.57511
11 3DUV KDO 2.67176
12 1XF1 CIT 2.75387
13 1PVS 7HP 2.83688
14 4WAS NAP 3.02198
15 4WAS COO 3.02198
16 4BG4 ARG 3.65169
17 2HZL PYR 3.83562
18 1LVK MNT BEF 3.95869
19 1MEX RAC 4.22535
20 4XRZ SI6 4.38413
21 3W68 4PT 4.51128
22 4JD3 PLM 4.53258
23 4JWK CTN 4.66321
24 3G08 FEE 5.05051
25 6BGC BGC 5.68475
26 1XVB BHL 6.07211
27 4Z3X 4KX 6.14525
28 4Z3X MTE 6.14525
29 5TVI MYR 6.52174
30 4XH0 ADP 6.94789
31 2RIF AMP 7.80142
32 1KDK DHT 7.9096
33 3QLM PLM 8.06452
34 1NU4 MLA 8.24742
35 3SCM LGN 13.0435
36 1T0S BML 16.2791
37 5F1R 42O 21.097
38 5ZCO PGV 27.6596
39 1M2Z BOG 28.5714
Pocket No.: 3; Query (leader) PDB : 3HKW; Ligand: IX6; Similar sites found with APoc: 50
This union binding pocket(no: 3) in the query (biounit: 3hkw.bio1) has 68 residues
No: Leader PDB Ligand Sequence Similarity
1 1U6R IOM 1.57895
2 4UMJ BFQ 1.68919
3 4TQK NAG 1.97044
4 2XBK XBK 2.22772
5 4HNN LYS 2.31214
6 1VRP IOM 2.3622
7 3TDC 0EU 2.40964
8 3BEJ MUF 2.52101
9 4EHU ANP 2.53623
10 4WCX MET 2.70833
11 3B99 U51 2.73684
12 4MYD 164 2.77778
13 5W75 SUC 2.80612
14 5D3U TRP 2.8103
15 3OQJ 3CX 3.11284
16 1ZGS XMM 3.13199
17 1ID0 ANP 3.28947
18 3IE3 GSH 3.34928
19 5HYR EST 3.48837
20 6D5V FVY 3.52697
21 4MG8 27J 3.52941
22 4RT1 C2E 3.57143
23 6FE1 V14 3.89105
24 4ITH RCM 4.08163
25 1R6U TYM 4.11899
26 2BII MTV 4.30293
27 3EBL GA4 4.38356
28 4K91 SIN 4.91329
29 2O1V ADP 5.16351
30 4UP4 GAL NAG 5.48628
31 4B0T ADP 5.67951
32 2GC0 PAN 5.85106
33 5OUH L0B 5.85366
34 5MB4 NDG 6.23441
35 5MB4 NAG 6.23441
36 3W54 RNB 6.38298
37 5V03 658 6.86275
38 3UCJ AZM 7.04846
39 6BR8 6OU 7.53968
40 3PPQ CHT 7.71704
41 3QXV MTX 7.93651
42 3UR0 SVR 8.15534
43 2ZQO NGA 8.46154
44 1GT4 UNA 8.80503
45 1HBK MYR 11.236
46 1DKF BMS 11.588
47 4RJD TFP 12.1212
48 5CHR 4NC 15.3285
49 4OGQ 7PH 16.2162
50 2FYU FDN 17.8571
APoc FAQ
Feedback