Receptor
PDB id Resolution Class Description Source Keywords
5HJG 1.4 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF HUMAN TRANSTHYRETIN IN COMPLEX WITH TETRABROMOBISPHENOL A (TBBPA) HOMO SAPIENS TRANSPORT PROTEIN THYROXINE BINDING TETRABROMOBISPHENOL A
Ref.: TETRABROMOBISPHENOL A IS AN EFFICIENT STABILIZER OF TRANSTHYRETIN TETRAMER. PLOS ONE V. 11 53529 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
XDI B:201;
A:201;
Valid;
Valid;
none;
none;
Kd = 20 nM
543.871 C15 H12 Br4 O2 CC(C)...
NA A:202;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3TCT 1.3 Å NON-ENZYME: TRANSPORT STRUCTURE OF WILD-TYPE TTR IN COMPLEX WITH TAFAMIDIS HOMO SAPIENS AMYLOID AMYLOIDOSIS DISEASE MUTATION GAMMA-CARBOXYGLUTAMIGLYCOPROTEIN HORMONE NEUROPATHY SECRETED THYROID HORMONTRANSPORT KINETIC STABILIZER INHIBITION OF THE AMYLOID CABINDING PROTEIN
Ref.: TAFAMIDIS, A POTENT AND SELECTIVE TRANSTHYRETIN KIN STABILIZER THAT INHIBITS THE AMYLOID CASCADE. PROC.NATL.ACAD.SCI.USA V. 109 9629 2012
Members (146)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 2B16 - DNF C6 H4 N2 O5 c1cc(c(cc1....
2 4ABV ic50 = 0.85 uM FT2 C13 H9 Cl3 O2 c1cc(c(cc1....
3 5JID - 8PF C8 H F15 O2 C(=O)(C(C(....
4 5JIM - P8S C8 H F17 O3 S C(C(C(C(C(....
5 4HJU - 16L C19 H19 N O2 Cc1cc(cc(c....
6 2FLM - 6CA C32 H31 N O6 c1ccc(c(c1....
7 5AKV - G7G C21 H18 O11 c1cc(ccc1C....
8 3IMU - IW4 C14 H12 Br2 N2 c1cc(cc(c1....
9 4ABU ic50 = 0.52 uM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
10 2G5U Kd = 3.2 nM PCQ C12 H6 Cl4 O2 c1c(cc(c(c....
11 4DER ic50 = 10.3 uM AGI C15 H10 O5 c1cc(ccc1C....
12 3CN3 - LJ4 C12 H8 Br2 O2 c1ccc(cc1)....
13 5L4M Kd = 4.6 uM SBK C7 H4 Cl3 N O3 c1c(c(nc(c....
14 1THA - T33 C15 H13 I2 N O4 c1cc(c(cc1....
15 6GRP Kd = 3.34 uM F4Z C5 H2 Cl3 N O c1c(c(nc(c....
16 5AKS - R3X C20 H20 O9 c1cc(ccc1/....
17 3NEE - B72 C20 H24 O4 Cc1cc(cc(c....
18 3GS7 - 8BD C11 H13 N O4 COc1ccccc1....
19 4HIQ Kd = 193 nM 16V C15 H17 F N2 O3 Cc1c(c(n[n....
20 3IMR - IW1 C14 H8 Br2 Cl2 O c1cc(c(c(c....
21 3KGU Kd = 1.2 uM GEN C15 H10 O5 c1cc(ccc1C....
22 3ESP - DZ3 C15 H13 Br2 N O3 Cc1cc(cc(c....
23 1DVU - DBF C14 H8 O5 c1cc2c3ccc....
24 3TCT Kd = 2 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
25 5E23 - L32 C15 H9 Br2 N O3 c1cc-2c(cc....
26 4QYA - LU2 C15 H10 O6 c1cc(c(cc1....
27 2FBR - 44C C30 H27 N O6 c1ccc(c(c1....
28 2F7I - 26C C13 H8 F2 O2 c1cc(c(c(c....
29 4HIS Kd = 247 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
30 5AKT - R4G C20 H20 O9 c1cc(ccc1/....
31 5L4J Kd = 52 uM 6JD C12 H10 O4 S c1cc(ccc1O....
32 5CR1 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
33 4PM1 - ESZ C18 H23 Br O2 C[C@]12CC[....
34 1DVX - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
35 1DVT - FLP C15 H13 F O2 C[C@@H](c1....
36 3IMS - IW2 C14 H10 Br2 Cl2 O c1cc(c(c(c....
37 3FC8 ic50 = 4.1 uM IFA C17 H14 F2 I N O4 COC(=O)CCN....
38 5EZP - IPJ C15 H12 O2 c1ccc(cc1)....
39 3D2T Kd = 1100 nM 1FL C13 H8 F2 O3 c1cc(c(cc1....
40 4D7B Kd = 58 nM TCW C14 H11 N O5 Cc1ccc(cc1....
41 3KGT Kd = 3.1 uM GEN C15 H10 O5 c1cc(ccc1C....
42 3CFT Kd = 64 uM 5NS C10 H9 N O3 S c1cc2c(ccc....
43 1ETA - T44 C15 H11 I4 N O4 c1c(cc(c(c....
44 4TQH - ES8 C15 H11 N O3 c1ccc2c(c1....
45 1THC - FL9 C15 H8 Br2 O6 c1c(cc2c(c....
46 5IHH Kd = 390 nM 6B5 C16 H12 O6 COc1cc(c2c....
47 4FI7 - 0UA C14 H7 Cl2 F N2 O4 S c1cc(cc(c1....
48 2QGE - MR6 C15 H13 N O Cc1cc(cc(c....
49 3IPE ic50 = 0.15 uM JZE C33 H30 Cl4 N2 O6 c1ccc(c(c1....
50 1Z7J - T4A C14 H8 I4 O4 c1c(cc(c(c....
51 4I89 - 1FL C13 H8 F2 O3 c1cc(c(cc1....
52 2B15 - DNF C6 H4 N2 O5 c1cc(c(cc1....
53 3CN1 - LJ2 C14 H10 Br2 O c1ccc(cc1)....
54 6GR7 Kd = 3.19 uM F52 C8 H5 Cl3 O3 c1c(c(cc(c....
55 1DVZ Kd = 78 nM OFL C14 H10 F3 N O2 c1ccc(c(c1....
56 2B9A - FBC C13 H8 F2 O2 c1cc(ccc1c....
57 3NEO - G24 C24 H24 O4 Cc1cc(cc(c....
58 1TT6 - DES C18 H20 O2 CC/C(=C(/C....
59 5TZL - IIH C13 H6 Cl I2 N O2 c1cc2c(c(c....
60 4TQI - 6BD C17 H15 N O3 C[C@@H](CO....
61 3NG5 - KDH C22 H18 O11 c1c(cc(c(c....
62 3CN2 - LJ3 C12 H8 Br2 O c1ccc(cc1)....
63 4FI8 - 0UC C14 H6 Br Cl2 F N2 O4 S c1cc(c(cc1....
64 1ETB - T44 C15 H11 I4 N O4 c1c(cc(c(c....
65 4WNJ - QUE C15 H10 O7 c1cc(c(cc1....
66 5AL0 - R3S C14 H12 O6 S c1cc(ccc1/....
67 3CFN Kd = 4.3 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
68 1TLM - MIL C12 H9 N3 O CC1=C(C=C(....
69 2QGD - MR5 C13 H7 Br2 N O2 c1ccc2c(c1....
70 5L4I Kd = 0.26 uM 6J3 C13 H11 Cl N2 O2 Cc1c(cccc1....
71 4WNS - 3RL C16 H16 O3 COc1cc(cc(....
72 4YDN - 4B8 C14 H8 Cl2 N2 O3 c1cc(ccc1c....
73 3ESO - DZ2 C13 H7 Br2 Cl2 N O2 c1cc(c(cc1....
74 3GLZ - 1BD C11 H10 F3 N O3 c1ccc(c(c1....
75 2G9K - NE1 C12 H5 Cl5 O c1cc(c(c(c....
76 4TQ8 - 7BD C16 H13 N O3 c1ccc2c(c1....
77 4PME - CUR C21 H20 O6 COc1cc(ccc....
78 3NEX - G24 C24 H24 O4 Cc1cc(cc(c....
79 3GS4 - 7BD C16 H13 N O3 c1ccc2c(c1....
80 3IPB ic50 = 0.2 uM JZD C37 H38 Cl4 N2 O6 c1ccc(c(c1....
81 1F86 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
82 5E4O - L57 C15 H11 Cl2 N O3 c1ccc(cc1)....
83 1TYR Kd = 0.1 uM REA C20 H28 O2 CC1=C(C(CC....
84 1DVY - BPD C21 H12 F3 N O5 c1cc(cc(c1....
85 5HJG Kd = 20 nM XDI C15 H12 Br4 O2 CC(C)(c1cc....
86 4AC2 - 43F C14 H11 Cl3 O2 COc1cc(ccc....
87 4DEU ic50 = 12.39 uM NAR C15 H12 O5 c1cc(ccc1[....
88 4HJT - 18A C19 H21 N O2 CCC(=O)Nc1....
89 4QXV - LU2 C15 H10 O6 c1cc(c(cc1....
90 1BM7 Kd = 30 nM FLF C14 H10 F3 N O2 c1ccc(c(c1....
91 4L1S - 1W4 C25 H24 F N O2 S Cc1cc(cc(c....
92 5A6I Kd = 56 nM TCW C14 H11 N O5 Cc1ccc(cc1....
93 5L4F Kd = 1.3 uM 6J1 C7 H6 N2 O5 Cc1cc(c(c(....
94 4TQP - 48R C18 H18 N2 O4 S C[C@H](CON....
95 1U21 Kd = 5 nM P2C C13 H9 Cl2 N O5 c1ccc(c(c1....
96 2QGC - MR4 C15 H13 N O2 Cc1cc(cc(c....
97 2B77 - 3CA C13 H8 Cl2 O3 c1cc(c(cc1....
98 1E4H Kd = 3.9 nM PBR C6 H Br5 O c1(c(c(c(c....
99 3CN4 - LJ5 C13 H9 Br2 N O2 c1ccc(cc1)....
100 5JIQ - 27M C13 H10 O5 c1cc(c(cc1....
101 4KY2 - 1W3 C20 H18 O4 Cc1cc(cc(c....
102 3IMV - IW5 C14 H12 Br2 N2 c1cc(ccc1/....
103 2GAB - NE2 C12 H6 Cl4 O c1cc(c(cc1....
104 3CN0 - LJ1 C16 H16 O Cc1cc(cc(c....
105 3GS0 - 6BD C17 H15 N O3 C[C@@H](CO....
106 5E4A - 5JW C15 H9 Cl2 N O3 c1cc-2c(cc....
107 4FI6 - 0U7 C14 H7 Cl2 F N2 O3 S c1cc(cc(c1....
108 3M1O - CJZ C13 H9 Cl2 N O3 c1ccc(c(c1....
109 4L1T - 1WZ C19 H21 N O3 Cc1cc(cc(c....
110 3FCB ic50 = 4.9 uM IFB C16 H12 F2 I N O4 c1cc(c(cc1....
111 5EN3 Kd = 620 nM 7LU C15 H9 Cl O5 c1cc(c(cc1....
112 2ROX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
113 4DET ic50 = 8.26 uM KMP C15 H10 O6 c1cc(ccc1C....
114 4HJS Ki = 1.2 uM 18J C18 H21 N O3 S CCS(=O)(=O....
115 4I85 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
116 1E5A Kd = 23 nM TBP C6 H3 Br3 O c1c(cc(c(c....
117 5BOJ Kd = 100 nM 4TX C15 H22 O3 Cc1ccc(c(c....
118 3IMW - IW6 C16 H15 Br2 N O2 COc1cccc(c....
119 4WO0 - AGI C15 H10 O5 c1cc(ccc1C....
120 1TZ8 - DES C18 H20 O2 CC/C(=C(/C....
121 4ABW - 42M C14 H14 N2 O7 COc1cc(ccc....
122 6R6I - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
123 2F8I - 205 C14 H7 Cl2 N O3 c1cc(c(c(c....
124 5AL8 - D75 C21 H18 O10 c1cc(ccc1C....
125 3CFQ - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
126 1DVS - STL C14 H12 O3 c1cc(ccc1C....
127 5AYT Ki = 0.17 uM L6Y C19 H11 N O4 c1ccc(cc1)....
128 3IMT - IW3 C14 H11 Br2 N O c1cc(ccc1/....
129 2ROY - P28 C17 H15 N3 O9 CC(=O)N[C@....
130 4YDM - 4AJ C14 H8 Cl2 N2 O3 c1cc(cc(c1....
131 4PMF - CUR C21 H20 O6 COc1cc(ccc....
132 3ESN - DZ1 C15 H13 Br2 N O2 Cc1cccc(c1....
133 3B56 - DIU C7 H4 I2 O3 c1c(cc(c(c....
134 4Y9B - MKS C24 H26 O6 CC(=CCc1c(....
135 1Y1D - FHI C13 H7 F2 I O3 c1cc(c(cc1....
136 4QRF - QAP C17 H16 O4 c1ccc(cc1)....
137 6R68 - JTK C15 H11 Cl2 F O2 C[C@H](c1c....
138 4DES ic50 = 12.16 uM 57D C15 H10 O4 c1ccc(cc1)....
139 4I87 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
140 4N87 - GBJ C20 H20 O4 CC1(C=Cc2c....
141 4PWH - PWH C14 H16 O4 CC(=CCOC(=....
142 2B14 - DNF C6 H4 N2 O5 c1cc(c(cc1....
143 4ABQ - 4V2 C8 H6 N2 O2 S c1cc(cc(c1....
144 3NES - B72 C20 H24 O4 Cc1cc(cc(c....
145 4DEW ic50 = 6.38 uM LU2 C15 H10 O6 c1cc(c(cc1....
146 4Y9E - MKT C23 H24 O6 CC(=CCc1c(....
70% Homology Family (169)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 186 families.
1 2B16 - DNF C6 H4 N2 O5 c1cc(c(cc1....
2 4ABV ic50 = 0.85 uM FT2 C13 H9 Cl3 O2 c1cc(c(cc1....
3 5JID - 8PF C8 H F15 O2 C(=O)(C(C(....
4 5JIM - P8S C8 H F17 O3 S C(C(C(C(C(....
5 4HJU - 16L C19 H19 N O2 Cc1cc(cc(c....
6 2FLM - 6CA C32 H31 N O6 c1ccc(c(c1....
7 5AKV - G7G C21 H18 O11 c1cc(ccc1C....
8 3IMU - IW4 C14 H12 Br2 N2 c1cc(cc(c1....
9 4ABU ic50 = 0.52 uM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
10 2G5U Kd = 3.2 nM PCQ C12 H6 Cl4 O2 c1c(cc(c(c....
11 4DER ic50 = 10.3 uM AGI C15 H10 O5 c1cc(ccc1C....
12 3CN3 - LJ4 C12 H8 Br2 O2 c1ccc(cc1)....
13 5L4M Kd = 4.6 uM SBK C7 H4 Cl3 N O3 c1c(c(nc(c....
14 1THA - T33 C15 H13 I2 N O4 c1cc(c(cc1....
15 6GRP Kd = 3.34 uM F4Z C5 H2 Cl3 N O c1c(c(nc(c....
16 5AKS - R3X C20 H20 O9 c1cc(ccc1/....
17 3NEE - B72 C20 H24 O4 Cc1cc(cc(c....
18 3GS7 - 8BD C11 H13 N O4 COc1ccccc1....
19 4HIQ Kd = 193 nM 16V C15 H17 F N2 O3 Cc1c(c(n[n....
20 3IMR - IW1 C14 H8 Br2 Cl2 O c1cc(c(c(c....
21 3KGU Kd = 1.2 uM GEN C15 H10 O5 c1cc(ccc1C....
22 3ESP - DZ3 C15 H13 Br2 N O3 Cc1cc(cc(c....
23 1DVU - DBF C14 H8 O5 c1cc2c3ccc....
24 3TCT Kd = 2 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
25 5E23 - L32 C15 H9 Br2 N O3 c1cc-2c(cc....
26 4QYA - LU2 C15 H10 O6 c1cc(c(cc1....
27 2FBR - 44C C30 H27 N O6 c1ccc(c(c1....
28 2F7I - 26C C13 H8 F2 O2 c1cc(c(c(c....
29 4HIS Kd = 247 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
30 5AKT - R4G C20 H20 O9 c1cc(ccc1/....
31 5L4J Kd = 52 uM 6JD C12 H10 O4 S c1cc(ccc1O....
32 5CR1 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
33 4PM1 - ESZ C18 H23 Br O2 C[C@]12CC[....
34 1DVX - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
35 1DVT - FLP C15 H13 F O2 C[C@@H](c1....
36 3IMS - IW2 C14 H10 Br2 Cl2 O c1cc(c(c(c....
37 3FC8 ic50 = 4.1 uM IFA C17 H14 F2 I N O4 COC(=O)CCN....
38 5EZP - IPJ C15 H12 O2 c1ccc(cc1)....
39 3D2T Kd = 1100 nM 1FL C13 H8 F2 O3 c1cc(c(cc1....
40 4D7B Kd = 58 nM TCW C14 H11 N O5 Cc1ccc(cc1....
41 3KGT Kd = 3.1 uM GEN C15 H10 O5 c1cc(ccc1C....
42 3CFT Kd = 64 uM 5NS C10 H9 N O3 S c1cc2c(ccc....
43 1ETA - T44 C15 H11 I4 N O4 c1c(cc(c(c....
44 4TQH - ES8 C15 H11 N O3 c1ccc2c(c1....
45 1THC - FL9 C15 H8 Br2 O6 c1c(cc2c(c....
46 5IHH Kd = 390 nM 6B5 C16 H12 O6 COc1cc(c2c....
47 4FI7 - 0UA C14 H7 Cl2 F N2 O4 S c1cc(cc(c1....
48 2QGE - MR6 C15 H13 N O Cc1cc(cc(c....
49 3IPE ic50 = 0.15 uM JZE C33 H30 Cl4 N2 O6 c1ccc(c(c1....
50 1Z7J - T4A C14 H8 I4 O4 c1c(cc(c(c....
51 4I89 - 1FL C13 H8 F2 O3 c1cc(c(cc1....
52 2B15 - DNF C6 H4 N2 O5 c1cc(c(cc1....
53 3CN1 - LJ2 C14 H10 Br2 O c1ccc(cc1)....
54 6GR7 Kd = 3.19 uM F52 C8 H5 Cl3 O3 c1c(c(cc(c....
55 1DVZ Kd = 78 nM OFL C14 H10 F3 N O2 c1ccc(c(c1....
56 2B9A - FBC C13 H8 F2 O2 c1cc(ccc1c....
57 3NEO - G24 C24 H24 O4 Cc1cc(cc(c....
58 1TT6 - DES C18 H20 O2 CC/C(=C(/C....
59 5TZL - IIH C13 H6 Cl I2 N O2 c1cc2c(c(c....
60 4TQI - 6BD C17 H15 N O3 C[C@@H](CO....
61 3NG5 - KDH C22 H18 O11 c1c(cc(c(c....
62 3CN2 - LJ3 C12 H8 Br2 O c1ccc(cc1)....
63 4FI8 - 0UC C14 H6 Br Cl2 F N2 O4 S c1cc(c(cc1....
64 1ETB - T44 C15 H11 I4 N O4 c1c(cc(c(c....
65 4WNJ - QUE C15 H10 O7 c1cc(c(cc1....
66 5AL0 - R3S C14 H12 O6 S c1cc(ccc1/....
67 3CFN Kd = 4.3 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
68 1TLM - MIL C12 H9 N3 O CC1=C(C=C(....
69 2QGD - MR5 C13 H7 Br2 N O2 c1ccc2c(c1....
70 5L4I Kd = 0.26 uM 6J3 C13 H11 Cl N2 O2 Cc1c(cccc1....
71 4WNS - 3RL C16 H16 O3 COc1cc(cc(....
72 4YDN - 4B8 C14 H8 Cl2 N2 O3 c1cc(ccc1c....
73 3ESO - DZ2 C13 H7 Br2 Cl2 N O2 c1cc(c(cc1....
74 3GLZ - 1BD C11 H10 F3 N O3 c1ccc(c(c1....
75 2G9K - NE1 C12 H5 Cl5 O c1cc(c(c(c....
76 4TQ8 - 7BD C16 H13 N O3 c1ccc2c(c1....
77 4PME - CUR C21 H20 O6 COc1cc(ccc....
78 3NEX - G24 C24 H24 O4 Cc1cc(cc(c....
79 3GS4 - 7BD C16 H13 N O3 c1ccc2c(c1....
80 3IPB ic50 = 0.2 uM JZD C37 H38 Cl4 N2 O6 c1ccc(c(c1....
81 1F86 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
82 5E4O - L57 C15 H11 Cl2 N O3 c1ccc(cc1)....
83 1TYR Kd = 0.1 uM REA C20 H28 O2 CC1=C(C(CC....
84 1DVY - BPD C21 H12 F3 N O5 c1cc(cc(c1....
85 5HJG Kd = 20 nM XDI C15 H12 Br4 O2 CC(C)(c1cc....
86 4AC2 - 43F C14 H11 Cl3 O2 COc1cc(ccc....
87 4DEU ic50 = 12.39 uM NAR C15 H12 O5 c1cc(ccc1[....
88 4HJT - 18A C19 H21 N O2 CCC(=O)Nc1....
89 4QXV - LU2 C15 H10 O6 c1cc(c(cc1....
90 1BM7 Kd = 30 nM FLF C14 H10 F3 N O2 c1ccc(c(c1....
91 4L1S - 1W4 C25 H24 F N O2 S Cc1cc(cc(c....
92 5A6I Kd = 56 nM TCW C14 H11 N O5 Cc1ccc(cc1....
93 5L4F Kd = 1.3 uM 6J1 C7 H6 N2 O5 Cc1cc(c(c(....
94 4TQP - 48R C18 H18 N2 O4 S C[C@H](CON....
95 1U21 Kd = 5 nM P2C C13 H9 Cl2 N O5 c1ccc(c(c1....
96 2QGC - MR4 C15 H13 N O2 Cc1cc(cc(c....
97 2B77 - 3CA C13 H8 Cl2 O3 c1cc(c(cc1....
98 1E4H Kd = 3.9 nM PBR C6 H Br5 O c1(c(c(c(c....
99 3CN4 - LJ5 C13 H9 Br2 N O2 c1ccc(cc1)....
100 5JIQ - 27M C13 H10 O5 c1cc(c(cc1....
101 4KY2 - 1W3 C20 H18 O4 Cc1cc(cc(c....
102 3IMV - IW5 C14 H12 Br2 N2 c1cc(ccc1/....
103 2GAB - NE2 C12 H6 Cl4 O c1cc(c(cc1....
104 3CN0 - LJ1 C16 H16 O Cc1cc(cc(c....
105 3GS0 - 6BD C17 H15 N O3 C[C@@H](CO....
106 5E4A - 5JW C15 H9 Cl2 N O3 c1cc-2c(cc....
107 4FI6 - 0U7 C14 H7 Cl2 F N2 O3 S c1cc(cc(c1....
108 3M1O - CJZ C13 H9 Cl2 N O3 c1ccc(c(c1....
109 4L1T - 1WZ C19 H21 N O3 Cc1cc(cc(c....
110 3FCB ic50 = 4.9 uM IFB C16 H12 F2 I N O4 c1cc(c(cc1....
111 5EN3 Kd = 620 nM 7LU C15 H9 Cl O5 c1cc(c(cc1....
112 2ROX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
113 4DET ic50 = 8.26 uM KMP C15 H10 O6 c1cc(ccc1C....
114 4HJS Ki = 1.2 uM 18J C18 H21 N O3 S CCS(=O)(=O....
115 4I85 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
116 1E5A Kd = 23 nM TBP C6 H3 Br3 O c1c(cc(c(c....
117 5BOJ Kd = 100 nM 4TX C15 H22 O3 Cc1ccc(c(c....
118 3IMW - IW6 C16 H15 Br2 N O2 COc1cccc(c....
119 4WO0 - AGI C15 H10 O5 c1cc(ccc1C....
120 1TZ8 - DES C18 H20 O2 CC/C(=C(/C....
121 4ABW - 42M C14 H14 N2 O7 COc1cc(ccc....
122 6R6I - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
123 2F8I - 205 C14 H7 Cl2 N O3 c1cc(c(c(c....
124 5AL8 - D75 C21 H18 O10 c1cc(ccc1C....
125 3CFQ - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
126 1DVS - STL C14 H12 O3 c1cc(ccc1C....
127 5AYT Ki = 0.17 uM L6Y C19 H11 N O4 c1ccc(cc1)....
128 3IMT - IW3 C14 H11 Br2 N O c1cc(ccc1/....
129 2ROY - P28 C17 H15 N3 O9 CC(=O)N[C@....
130 4YDM - 4AJ C14 H8 Cl2 N2 O3 c1cc(cc(c1....
131 4PMF - CUR C21 H20 O6 COc1cc(ccc....
132 3ESN - DZ1 C15 H13 Br2 N O2 Cc1cccc(c1....
133 3B56 - DIU C7 H4 I2 O3 c1c(cc(c(c....
134 4Y9B - MKS C24 H26 O6 CC(=CCc1c(....
135 1Y1D - FHI C13 H7 F2 I O3 c1cc(c(cc1....
136 4QRF - QAP C17 H16 O4 c1ccc(cc1)....
137 6R68 - JTK C15 H11 Cl2 F O2 C[C@H](c1c....
138 4DES ic50 = 12.16 uM 57D C15 H10 O4 c1ccc(cc1)....
139 4I87 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
140 4N87 - GBJ C20 H20 O4 CC1(C=Cc2c....
141 4PWH - PWH C14 H16 O4 CC(=CCOC(=....
142 2B14 - DNF C6 H4 N2 O5 c1cc(c(cc1....
143 4ABQ - 4V2 C8 H6 N2 O2 S c1cc(cc(c1....
144 3NES - B72 C20 H24 O4 Cc1cc(cc(c....
145 4DEW ic50 = 6.38 uM LU2 C15 H10 O6 c1cc(c(cc1....
146 4Y9E - MKT C23 H24 O6 CC(=CCc1c(....
147 6GNR Kd = 3.61 uM 6J3 C13 H11 Cl N2 O2 Cc1c(cccc1....
148 1SN5 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
149 1SN0 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
150 6GNM Kd = 54.61 uM 27M C13 H10 O5 c1cc(c(cc1....
151 6GOO Kd = 2.16 uM 8PF C8 H F15 O2 C(=O)(C(C(....
152 6GNP Kd = 28.41 uM F4Z C5 H2 Cl3 N O c1c(c(nc(c....
153 6GNW Kd = 10.2 uM F52 C8 H5 Cl3 O3 c1c(c(cc(c....
154 6GON Kd = 2.16 uM 8PF C8 H F15 O2 C(=O)(C(C(....
155 4PWI - ROA C18 H16 O8 c1cc(c(cc1....
156 6IMY - AJU C17 H24 O8 c1cc2c(cc1....
157 4PWF - PWF C18 H18 O4 COc1cc(ccc....
158 6R66 - JTN C16 H11 Cl2 F O2 c1cc(c(cc1....
159 4PWK - PWK C20 H26 O4 C[C@H](Cc1....
160 6R67 - JTE C17 H17 F O2 Cc1cc(cc(c....
161 4Y9F - MKT C23 H24 O6 CC(=CCc1c(....
162 4PWJ - 30Z C18 H22 O4 C[C@@H](Cc....
163 4Y9C - MKS C24 H26 O6 CC(=CCc1c(....
164 4Y9G - MKU C24 H26 O6 CC(=CCc1c2....
165 4N86 - GBJ C20 H20 O4 CC1(C=Cc2c....
166 4PWG - 0XR C11 H12 O4 CCOC(=O)/C....
167 1KGJ - FL8 C16 H10 Br2 O4 CC1=C(Oc2c....
168 1KGI - T4A C14 H8 I4 O4 c1c(cc(c(c....
169 1IE4 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
50% Homology Family (170)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 157 families.
1 2B16 - DNF C6 H4 N2 O5 c1cc(c(cc1....
2 4ABV ic50 = 0.85 uM FT2 C13 H9 Cl3 O2 c1cc(c(cc1....
3 5JID - 8PF C8 H F15 O2 C(=O)(C(C(....
4 5JIM - P8S C8 H F17 O3 S C(C(C(C(C(....
5 4HJU - 16L C19 H19 N O2 Cc1cc(cc(c....
6 2FLM - 6CA C32 H31 N O6 c1ccc(c(c1....
7 5AKV - G7G C21 H18 O11 c1cc(ccc1C....
8 3IMU - IW4 C14 H12 Br2 N2 c1cc(cc(c1....
9 4ABU ic50 = 0.52 uM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
10 2G5U Kd = 3.2 nM PCQ C12 H6 Cl4 O2 c1c(cc(c(c....
11 4DER ic50 = 10.3 uM AGI C15 H10 O5 c1cc(ccc1C....
12 3CN3 - LJ4 C12 H8 Br2 O2 c1ccc(cc1)....
13 5L4M Kd = 4.6 uM SBK C7 H4 Cl3 N O3 c1c(c(nc(c....
14 1THA - T33 C15 H13 I2 N O4 c1cc(c(cc1....
15 6GRP Kd = 3.34 uM F4Z C5 H2 Cl3 N O c1c(c(nc(c....
16 5AKS - R3X C20 H20 O9 c1cc(ccc1/....
17 3NEE - B72 C20 H24 O4 Cc1cc(cc(c....
18 3GS7 - 8BD C11 H13 N O4 COc1ccccc1....
19 4HIQ Kd = 193 nM 16V C15 H17 F N2 O3 Cc1c(c(n[n....
20 3IMR - IW1 C14 H8 Br2 Cl2 O c1cc(c(c(c....
21 3KGU Kd = 1.2 uM GEN C15 H10 O5 c1cc(ccc1C....
22 3ESP - DZ3 C15 H13 Br2 N O3 Cc1cc(cc(c....
23 1DVU - DBF C14 H8 O5 c1cc2c3ccc....
24 3TCT Kd = 2 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
25 5E23 - L32 C15 H9 Br2 N O3 c1cc-2c(cc....
26 4QYA - LU2 C15 H10 O6 c1cc(c(cc1....
27 2FBR - 44C C30 H27 N O6 c1ccc(c(c1....
28 2F7I - 26C C13 H8 F2 O2 c1cc(c(c(c....
29 4HIS Kd = 247 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
30 5AKT - R4G C20 H20 O9 c1cc(ccc1/....
31 5L4J Kd = 52 uM 6JD C12 H10 O4 S c1cc(ccc1O....
32 5CR1 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
33 4PM1 - ESZ C18 H23 Br O2 C[C@]12CC[....
34 1DVX - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
35 1DVT - FLP C15 H13 F O2 C[C@@H](c1....
36 3IMS - IW2 C14 H10 Br2 Cl2 O c1cc(c(c(c....
37 3FC8 ic50 = 4.1 uM IFA C17 H14 F2 I N O4 COC(=O)CCN....
38 5EZP - IPJ C15 H12 O2 c1ccc(cc1)....
39 3D2T Kd = 1100 nM 1FL C13 H8 F2 O3 c1cc(c(cc1....
40 4D7B Kd = 58 nM TCW C14 H11 N O5 Cc1ccc(cc1....
41 3KGT Kd = 3.1 uM GEN C15 H10 O5 c1cc(ccc1C....
42 3CFT Kd = 64 uM 5NS C10 H9 N O3 S c1cc2c(ccc....
43 1ETA - T44 C15 H11 I4 N O4 c1c(cc(c(c....
44 4TQH - ES8 C15 H11 N O3 c1ccc2c(c1....
45 1THC - FL9 C15 H8 Br2 O6 c1c(cc2c(c....
46 5IHH Kd = 390 nM 6B5 C16 H12 O6 COc1cc(c2c....
47 4FI7 - 0UA C14 H7 Cl2 F N2 O4 S c1cc(cc(c1....
48 2QGE - MR6 C15 H13 N O Cc1cc(cc(c....
49 3IPE ic50 = 0.15 uM JZE C33 H30 Cl4 N2 O6 c1ccc(c(c1....
50 1Z7J - T4A C14 H8 I4 O4 c1c(cc(c(c....
51 4I89 - 1FL C13 H8 F2 O3 c1cc(c(cc1....
52 2B15 - DNF C6 H4 N2 O5 c1cc(c(cc1....
53 3CN1 - LJ2 C14 H10 Br2 O c1ccc(cc1)....
54 6GR7 Kd = 3.19 uM F52 C8 H5 Cl3 O3 c1c(c(cc(c....
55 1DVZ Kd = 78 nM OFL C14 H10 F3 N O2 c1ccc(c(c1....
56 2B9A - FBC C13 H8 F2 O2 c1cc(ccc1c....
57 3NEO - G24 C24 H24 O4 Cc1cc(cc(c....
58 1TT6 - DES C18 H20 O2 CC/C(=C(/C....
59 5TZL - IIH C13 H6 Cl I2 N O2 c1cc2c(c(c....
60 4TQI - 6BD C17 H15 N O3 C[C@@H](CO....
61 3NG5 - KDH C22 H18 O11 c1c(cc(c(c....
62 3CN2 - LJ3 C12 H8 Br2 O c1ccc(cc1)....
63 4FI8 - 0UC C14 H6 Br Cl2 F N2 O4 S c1cc(c(cc1....
64 1ETB - T44 C15 H11 I4 N O4 c1c(cc(c(c....
65 4WNJ - QUE C15 H10 O7 c1cc(c(cc1....
66 5AL0 - R3S C14 H12 O6 S c1cc(ccc1/....
67 3CFN Kd = 4.3 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
68 1TLM - MIL C12 H9 N3 O CC1=C(C=C(....
69 2QGD - MR5 C13 H7 Br2 N O2 c1ccc2c(c1....
70 5L4I Kd = 0.26 uM 6J3 C13 H11 Cl N2 O2 Cc1c(cccc1....
71 4WNS - 3RL C16 H16 O3 COc1cc(cc(....
72 4YDN - 4B8 C14 H8 Cl2 N2 O3 c1cc(ccc1c....
73 3ESO - DZ2 C13 H7 Br2 Cl2 N O2 c1cc(c(cc1....
74 3GLZ - 1BD C11 H10 F3 N O3 c1ccc(c(c1....
75 2G9K - NE1 C12 H5 Cl5 O c1cc(c(c(c....
76 4TQ8 - 7BD C16 H13 N O3 c1ccc2c(c1....
77 4PME - CUR C21 H20 O6 COc1cc(ccc....
78 3NEX - G24 C24 H24 O4 Cc1cc(cc(c....
79 3GS4 - 7BD C16 H13 N O3 c1ccc2c(c1....
80 3IPB ic50 = 0.2 uM JZD C37 H38 Cl4 N2 O6 c1ccc(c(c1....
81 1F86 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
82 5E4O - L57 C15 H11 Cl2 N O3 c1ccc(cc1)....
83 1TYR Kd = 0.1 uM REA C20 H28 O2 CC1=C(C(CC....
84 1DVY - BPD C21 H12 F3 N O5 c1cc(cc(c1....
85 5HJG Kd = 20 nM XDI C15 H12 Br4 O2 CC(C)(c1cc....
86 4AC2 - 43F C14 H11 Cl3 O2 COc1cc(ccc....
87 4DEU ic50 = 12.39 uM NAR C15 H12 O5 c1cc(ccc1[....
88 4HJT - 18A C19 H21 N O2 CCC(=O)Nc1....
89 4QXV - LU2 C15 H10 O6 c1cc(c(cc1....
90 1BM7 Kd = 30 nM FLF C14 H10 F3 N O2 c1ccc(c(c1....
91 4L1S - 1W4 C25 H24 F N O2 S Cc1cc(cc(c....
92 5A6I Kd = 56 nM TCW C14 H11 N O5 Cc1ccc(cc1....
93 5L4F Kd = 1.3 uM 6J1 C7 H6 N2 O5 Cc1cc(c(c(....
94 4TQP - 48R C18 H18 N2 O4 S C[C@H](CON....
95 1U21 Kd = 5 nM P2C C13 H9 Cl2 N O5 c1ccc(c(c1....
96 2QGC - MR4 C15 H13 N O2 Cc1cc(cc(c....
97 2B77 - 3CA C13 H8 Cl2 O3 c1cc(c(cc1....
98 1E4H Kd = 3.9 nM PBR C6 H Br5 O c1(c(c(c(c....
99 3CN4 - LJ5 C13 H9 Br2 N O2 c1ccc(cc1)....
100 5JIQ - 27M C13 H10 O5 c1cc(c(cc1....
101 4KY2 - 1W3 C20 H18 O4 Cc1cc(cc(c....
102 3IMV - IW5 C14 H12 Br2 N2 c1cc(ccc1/....
103 2GAB - NE2 C12 H6 Cl4 O c1cc(c(cc1....
104 3CN0 - LJ1 C16 H16 O Cc1cc(cc(c....
105 3GS0 - 6BD C17 H15 N O3 C[C@@H](CO....
106 5E4A - 5JW C15 H9 Cl2 N O3 c1cc-2c(cc....
107 4FI6 - 0U7 C14 H7 Cl2 F N2 O3 S c1cc(cc(c1....
108 3M1O - CJZ C13 H9 Cl2 N O3 c1ccc(c(c1....
109 4L1T - 1WZ C19 H21 N O3 Cc1cc(cc(c....
110 3FCB ic50 = 4.9 uM IFB C16 H12 F2 I N O4 c1cc(c(cc1....
111 5EN3 Kd = 620 nM 7LU C15 H9 Cl O5 c1cc(c(cc1....
112 2ROX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
113 4DET ic50 = 8.26 uM KMP C15 H10 O6 c1cc(ccc1C....
114 4HJS Ki = 1.2 uM 18J C18 H21 N O3 S CCS(=O)(=O....
115 4I85 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
116 1E5A Kd = 23 nM TBP C6 H3 Br3 O c1c(cc(c(c....
117 5BOJ Kd = 100 nM 4TX C15 H22 O3 Cc1ccc(c(c....
118 3IMW - IW6 C16 H15 Br2 N O2 COc1cccc(c....
119 4WO0 - AGI C15 H10 O5 c1cc(ccc1C....
120 1TZ8 - DES C18 H20 O2 CC/C(=C(/C....
121 4ABW - 42M C14 H14 N2 O7 COc1cc(ccc....
122 6R6I - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
123 2F8I - 205 C14 H7 Cl2 N O3 c1cc(c(c(c....
124 5AL8 - D75 C21 H18 O10 c1cc(ccc1C....
125 3CFQ - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
126 1DVS - STL C14 H12 O3 c1cc(ccc1C....
127 5AYT Ki = 0.17 uM L6Y C19 H11 N O4 c1ccc(cc1)....
128 3IMT - IW3 C14 H11 Br2 N O c1cc(ccc1/....
129 2ROY - P28 C17 H15 N3 O9 CC(=O)N[C@....
130 4YDM - 4AJ C14 H8 Cl2 N2 O3 c1cc(cc(c1....
131 4PMF - CUR C21 H20 O6 COc1cc(ccc....
132 3ESN - DZ1 C15 H13 Br2 N O2 Cc1cccc(c1....
133 3B56 - DIU C7 H4 I2 O3 c1c(cc(c(c....
134 4Y9B - MKS C24 H26 O6 CC(=CCc1c(....
135 1Y1D - FHI C13 H7 F2 I O3 c1cc(c(cc1....
136 4QRF - QAP C17 H16 O4 c1ccc(cc1)....
137 6R68 - JTK C15 H11 Cl2 F O2 C[C@H](c1c....
138 4DES ic50 = 12.16 uM 57D C15 H10 O4 c1ccc(cc1)....
139 4I87 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
140 4N87 - GBJ C20 H20 O4 CC1(C=Cc2c....
141 4PWH - PWH C14 H16 O4 CC(=CCOC(=....
142 2B14 - DNF C6 H4 N2 O5 c1cc(c(cc1....
143 4ABQ - 4V2 C8 H6 N2 O2 S c1cc(cc(c1....
144 3NES - B72 C20 H24 O4 Cc1cc(cc(c....
145 4DEW ic50 = 6.38 uM LU2 C15 H10 O6 c1cc(c(cc1....
146 4Y9E - MKT C23 H24 O6 CC(=CCc1c(....
147 6GNO Kd = 0.18 uM XDI C15 H12 Br4 O2 CC(C)(c1cc....
148 6GNR Kd = 3.61 uM 6J3 C13 H11 Cl N2 O2 Cc1c(cccc1....
149 1SN5 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
150 1SN0 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
151 6GNM Kd = 54.61 uM 27M C13 H10 O5 c1cc(c(cc1....
152 6GOO Kd = 2.16 uM 8PF C8 H F15 O2 C(=O)(C(C(....
153 6GNP Kd = 28.41 uM F4Z C5 H2 Cl3 N O c1c(c(nc(c....
154 6GNW Kd = 10.2 uM F52 C8 H5 Cl3 O3 c1c(c(cc(c....
155 6GON Kd = 2.16 uM 8PF C8 H F15 O2 C(=O)(C(C(....
156 4PWI - ROA C18 H16 O8 c1cc(c(cc1....
157 6IMY - AJU C17 H24 O8 c1cc2c(cc1....
158 4PWF - PWF C18 H18 O4 COc1cc(ccc....
159 6R66 - JTN C16 H11 Cl2 F O2 c1cc(c(cc1....
160 4PWK - PWK C20 H26 O4 C[C@H](Cc1....
161 6R67 - JTE C17 H17 F O2 Cc1cc(cc(c....
162 4Y9F - MKT C23 H24 O6 CC(=CCc1c(....
163 4PWJ - 30Z C18 H22 O4 C[C@@H](Cc....
164 4Y9C - MKS C24 H26 O6 CC(=CCc1c(....
165 4Y9G - MKU C24 H26 O6 CC(=CCc1c2....
166 4N86 - GBJ C20 H20 O4 CC1(C=Cc2c....
167 4PWG - 0XR C11 H12 O4 CCOC(=O)/C....
168 1KGJ - FL8 C16 H10 Br2 O4 CC1=C(Oc2c....
169 1KGI - T4A C14 H8 I4 O4 c1c(cc(c(c....
170 1IE4 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XDI; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 XDI 1 1
2 XDH 0.424242 0.928571
3 TBP 0.413793 0.62963
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3TCT; Ligand: 3MI; 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: 3tct.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3TCT; Ligand: 3MI; 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: 3tct.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3TCT; Ligand: 3MI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3tct.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3TCT; Ligand: 3MI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3tct.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
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