Receptor
PDB id Resolution Class Description Source Keywords
4abu 1.86 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF TRANSTHYRETIN IN COMPLEX WITH LIGAND C- HOMO SAPIENS TRANSPORT PROTEIN HORMONE AMYLOIDOSIS INHIBITION
Ref.: CRYSTALLOGRAPHIC STUDY OF NOVEL TRANSTHYRETIN LIGAN EXHIBITING NEGATIVE-COOPERATIVITY BETWEEN TWO THYRO BINDING SITES. PLOS ONE V. 7 43522 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FT1 A:1125;
B:1125;
Valid;
Valid;
none;
none;
ic50 = 0.52 uM
283.107 C13 H8 Cl2 O3 c1cc(...
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 (100)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 179 families.
1 1TLM - MIL C12 H9 N3 O CC1=C(C=C(....
2 2QGD - MR5 C13 H7 Br2 N O2 c1ccc2c(c1....
3 2B16 - DNF C6 H4 N2 O5 c1cc(c(cc1....
4 4ABV ic50 = 0.85 uM FT2 C13 H9 Cl3 O2 c1cc(c(cc1....
5 3ESO - DZ2 C13 H7 Br2 Cl2 N O2 c1cc(c(cc1....
6 3GLZ - 1BD C11 H10 F3 N O3 c1ccc(c(c1....
7 2G9K - NE1 C12 H5 Cl5 O c1cc(c(c(c....
8 4HJU - 16L C19 H19 N O2 Cc1cc(cc(c....
9 4PME - CUR C21 H20 O6 COc1cc(ccc....
10 2FLM - 6CA C32 H31 N O6 c1ccc(c(c1....
11 3IMU - IW4 C14 H12 Br2 N2 c1cc(cc(c1....
12 4ABU ic50 = 0.52 uM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
13 2G5U Kd = 3.2 nM PCQ C12 H6 Cl4 O2 c1c(cc(c(c....
14 3NEX - G24 C24 H24 O4 Cc1cc(cc(c....
15 4DER ic50 = 10.3 uM AGI C15 H10 O5 c1cc(ccc1C....
16 3CN3 - LJ4 C12 H8 Br2 O2 c1ccc(cc1)....
17 3GS4 - 7BD C16 H13 N O3 c1ccc2c(c1....
18 3IPB ic50 = 0.2 uM JZD C37 H38 Cl4 N2 O6 c1ccc(c(c1....
19 1THA - T33 C15 H13 I2 N O4 c1cc(c(cc1....
20 1F86 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
21 1TYR Kd = 0.1 uM REA C20 H28 O2 CC1=C(C(CC....
22 1DVY - BPD C21 H12 F3 N O5 c1cc(cc(c1....
23 4AC2 - 43F C14 H11 Cl3 O2 COc1cc(ccc....
24 3NEE - B72 C20 H24 O4 Cc1cc(cc(c....
25 3GS7 - 8BD C11 H13 N O4 COc1ccccc1....
26 4DEU ic50 = 12.39 uM NAR C15 H12 O5 c1cc(ccc1C....
27 4HIQ Kd = 193 nM 16V C15 H17 F N2 O3 Cc1c(c(n[n....
28 3IMR - IW1 C14 H8 Br2 Cl2 O c1cc(c(c(c....
29 3KGU Kd = 1.2 uM GEN C15 H10 O5 c1cc(ccc1C....
30 4HJT - 18A C19 H21 N O2 CCC(=O)Nc1....
31 3ESP - DZ3 C15 H13 Br2 N O3 Cc1cc(cc(c....
32 1BM7 Kd = 30 nM FLF C14 H10 F3 N O2 c1ccc(c(c1....
33 4L1S - 1W4 C25 H24 F N O2 S Cc1cc(cc(c....
34 1DVU - DBF C14 H8 O5 c1cc2c3ccc....
35 3TCT Kd = 2 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
36 2FBR - 44C C30 H27 N O6 c1ccc(c(c1....
37 1U21 Kd = 5 nM P2C C13 H9 Cl2 N O5 c1ccc(c(c1....
38 2QGC - MR4 C15 H13 N O2 Cc1cc(cc(c....
39 2B77 - 3CA C13 H8 Cl2 O3 c1cc(c(cc1....
40 2F7I - 26C C13 H8 F2 O2 c1cc(c(c(c....
41 1E4H Kd = 3.9 nM PBR C6 H Br5 O c1(c(c(c(c....
42 4HIS Kd = 247 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
43 3CN4 - LJ5 C13 H9 Br2 N O2 c1ccc(cc1)....
44 4KY2 - 1W3 C20 H18 O4 Cc1cc(cc(c....
45 3IMV - IW5 C14 H12 Br2 N2 c1cc(ccc1C....
46 2GAB - NE2 C12 H6 Cl4 O c1cc(c(cc1....
47 3CN0 - LJ1 C16 H16 O Cc1cc(cc(c....
48 3GS0 - 6BD C17 H15 N O3 CC(CON=C1c....
49 4PM1 - ESZ C18 H23 Br O2 CC12CCC3c4....
50 1DVX - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
51 4FI6 - 0U7 C14 H7 Cl2 F N2 O3 S c1cc(cc(c1....
52 3M1O - CJZ C13 H9 Cl2 N O3 c1ccc(c(c1....
53 4L1T - 1WZ C19 H21 N O3 Cc1cc(cc(c....
54 3FCB ic50 = 4.9 uM IFB C16 H12 F2 I N O4 c1cc(c(cc1....
55 1DVT - FLP C15 H13 F O2 CC(c1ccc(c....
56 2ROX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
57 3IMS - IW2 C14 H10 Br2 Cl2 O c1cc(c(c(c....
58 4DET ic50 = 8.26 uM KMP C15 H10 O6 c1cc(ccc1C....
59 4HJS Ki = 1.2 uM 18J C18 H21 N O3 S CCS(=O)(=O....
60 3FC8 ic50 = 4.1 uM IFA C17 H14 F2 I N O4 COC(=O)CCN....
61 4I85 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
62 3D2T Kd = 1100 nM 1FL C13 H8 F2 O3 c1cc(c(cc1....
63 1E5A Kd = 23 nM TBP C6 H3 Br3 O c1c(cc(c(c....
64 3KGT Kd = 3.1 uM GEN C15 H10 O5 c1cc(ccc1C....
65 3CFT Kd = 64 uM 5NS C10 H9 N O3 S c1cc2c(ccc....
66 1ETA - T44 C15 H11 I4 N O4 c1c(cc(c(c....
67 3IMW - IW6 C16 H15 Br2 N O2 COc1cccc(c....
68 1THC - FL9 C15 H8 Br2 O6 c1c(cc2c(c....
69 4FI7 - 0UA C14 H7 Cl2 F N2 O4 S c1cc(cc(c1....
70 2QGE - MR6 C15 H13 N O Cc1cc(cc(c....
71 3IPE ic50 = 0.15 uM JZE C33 H30 Cl4 N2 O6 c1ccc(c(c1....
72 1TZ8 - DES C18 H20 O2 CCC(=C(CC)....
73 4ABW - 42M C14 H14 N2 O7 COc1cc(ccc....
74 1Z7J - T4A C14 H8 I4 O4 c1c(cc(c(c....
75 4I89 - 1FL C13 H8 F2 O3 c1cc(c(cc1....
76 2B15 - DNF C6 H4 N2 O5 c1cc(c(cc1....
77 3CN1 - LJ2 C14 H10 Br2 O c1ccc(cc1)....
78 2F8I - 205 C14 H7 Cl2 N O3 c1cc(c(c(c....
79 1DVZ Kd = 78 nM OFL C14 H10 F3 N O2 c1ccc(c(c1....
80 2B9A - FBC C13 H8 F2 O2 c1cc(ccc1c....
81 3CFQ - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
82 1DVS - STL C14 H12 O3 c1cc(ccc1C....
83 3NEO - G24 C24 H24 O4 Cc1cc(cc(c....
84 3IMT - IW3 C14 H11 Br2 N O c1cc(ccc1C....
85 2ROY - P28 C17 H15 N3 O9 CC(=O)NC(C....
86 1TT6 - DES C18 H20 O2 CCC(=C(CC)....
87 4PMF - CUR C21 H20 O6 COc1cc(ccc....
88 3ESN - DZ1 C15 H13 Br2 N O2 Cc1cccc(c1....
89 3B56 - DIU C7 H4 I2 O3 c1c(cc(c(c....
90 3NG5 - KDH C22 H18 O11 c1c(cc(c(c....
91 1Y1D - FHI C13 H7 F2 I O3 c1cc(c(cc1....
92 3CN2 - LJ3 C12 H8 Br2 O c1ccc(cc1)....
93 4DES ic50 = 12.16 uM 57D C15 H10 O4 c1ccc(cc1)....
94 4I87 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
95 4FI8 - 0UC C14 H6 Br Cl2 F N2 O4 S c1cc(c(cc1....
96 1ETB - T44 C15 H11 I4 N O4 c1c(cc(c(c....
97 2B14 - DNF C6 H4 N2 O5 c1cc(c(cc1....
98 4ABQ - 4V2 C8 H6 N2 O2 S c1cc(cc(c1....
99 3NES - B72 C20 H24 O4 Cc1cc(cc(c....
100 3CFN Kd = 4.3 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
70% Homology Family (115)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 149 families.
1 1TLM - MIL C12 H9 N3 O CC1=C(C=C(....
2 2QGD - MR5 C13 H7 Br2 N O2 c1ccc2c(c1....
3 2B16 - DNF C6 H4 N2 O5 c1cc(c(cc1....
4 4ABV ic50 = 0.85 uM FT2 C13 H9 Cl3 O2 c1cc(c(cc1....
5 3ESO - DZ2 C13 H7 Br2 Cl2 N O2 c1cc(c(cc1....
6 3GLZ - 1BD C11 H10 F3 N O3 c1ccc(c(c1....
7 2G9K - NE1 C12 H5 Cl5 O c1cc(c(c(c....
8 4HJU - 16L C19 H19 N O2 Cc1cc(cc(c....
9 4PME - CUR C21 H20 O6 COc1cc(ccc....
10 2FLM - 6CA C32 H31 N O6 c1ccc(c(c1....
11 3IMU - IW4 C14 H12 Br2 N2 c1cc(cc(c1....
12 4ABU ic50 = 0.52 uM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
13 2G5U Kd = 3.2 nM PCQ C12 H6 Cl4 O2 c1c(cc(c(c....
14 3NEX - G24 C24 H24 O4 Cc1cc(cc(c....
15 4DER ic50 = 10.3 uM AGI C15 H10 O5 c1cc(ccc1C....
16 3CN3 - LJ4 C12 H8 Br2 O2 c1ccc(cc1)....
17 3GS4 - 7BD C16 H13 N O3 c1ccc2c(c1....
18 3IPB ic50 = 0.2 uM JZD C37 H38 Cl4 N2 O6 c1ccc(c(c1....
19 1THA - T33 C15 H13 I2 N O4 c1cc(c(cc1....
20 1F86 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
21 1TYR Kd = 0.1 uM REA C20 H28 O2 CC1=C(C(CC....
22 1DVY - BPD C21 H12 F3 N O5 c1cc(cc(c1....
23 4AC2 - 43F C14 H11 Cl3 O2 COc1cc(ccc....
24 3NEE - B72 C20 H24 O4 Cc1cc(cc(c....
25 3GS7 - 8BD C11 H13 N O4 COc1ccccc1....
26 4DEU ic50 = 12.39 uM NAR C15 H12 O5 c1cc(ccc1C....
27 4HIQ Kd = 193 nM 16V C15 H17 F N2 O3 Cc1c(c(n[n....
28 3IMR - IW1 C14 H8 Br2 Cl2 O c1cc(c(c(c....
29 3KGU Kd = 1.2 uM GEN C15 H10 O5 c1cc(ccc1C....
30 4HJT - 18A C19 H21 N O2 CCC(=O)Nc1....
31 3ESP - DZ3 C15 H13 Br2 N O3 Cc1cc(cc(c....
32 1BM7 Kd = 30 nM FLF C14 H10 F3 N O2 c1ccc(c(c1....
33 4L1S - 1W4 C25 H24 F N O2 S Cc1cc(cc(c....
34 1DVU - DBF C14 H8 O5 c1cc2c3ccc....
35 3TCT Kd = 2 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
36 2FBR - 44C C30 H27 N O6 c1ccc(c(c1....
37 1U21 Kd = 5 nM P2C C13 H9 Cl2 N O5 c1ccc(c(c1....
38 2QGC - MR4 C15 H13 N O2 Cc1cc(cc(c....
39 2B77 - 3CA C13 H8 Cl2 O3 c1cc(c(cc1....
40 2F7I - 26C C13 H8 F2 O2 c1cc(c(c(c....
41 1E4H Kd = 3.9 nM PBR C6 H Br5 O c1(c(c(c(c....
42 4HIS Kd = 247 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
43 3CN4 - LJ5 C13 H9 Br2 N O2 c1ccc(cc1)....
44 4KY2 - 1W3 C20 H18 O4 Cc1cc(cc(c....
45 3IMV - IW5 C14 H12 Br2 N2 c1cc(ccc1C....
46 2GAB - NE2 C12 H6 Cl4 O c1cc(c(cc1....
47 3CN0 - LJ1 C16 H16 O Cc1cc(cc(c....
48 3GS0 - 6BD C17 H15 N O3 CC(CON=C1c....
49 4PM1 - ESZ C18 H23 Br O2 CC12CCC3c4....
50 1DVX - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
51 4FI6 - 0U7 C14 H7 Cl2 F N2 O3 S c1cc(cc(c1....
52 3M1O - CJZ C13 H9 Cl2 N O3 c1ccc(c(c1....
53 4L1T - 1WZ C19 H21 N O3 Cc1cc(cc(c....
54 3FCB ic50 = 4.9 uM IFB C16 H12 F2 I N O4 c1cc(c(cc1....
55 1DVT - FLP C15 H13 F O2 CC(c1ccc(c....
56 2ROX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
57 3IMS - IW2 C14 H10 Br2 Cl2 O c1cc(c(c(c....
58 4DET ic50 = 8.26 uM KMP C15 H10 O6 c1cc(ccc1C....
59 4HJS Ki = 1.2 uM 18J C18 H21 N O3 S CCS(=O)(=O....
60 3FC8 ic50 = 4.1 uM IFA C17 H14 F2 I N O4 COC(=O)CCN....
61 4I85 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
62 3D2T Kd = 1100 nM 1FL C13 H8 F2 O3 c1cc(c(cc1....
63 1E5A Kd = 23 nM TBP C6 H3 Br3 O c1c(cc(c(c....
64 3KGT Kd = 3.1 uM GEN C15 H10 O5 c1cc(ccc1C....
65 3CFT Kd = 64 uM 5NS C10 H9 N O3 S c1cc2c(ccc....
66 1ETA - T44 C15 H11 I4 N O4 c1c(cc(c(c....
67 3IMW - IW6 C16 H15 Br2 N O2 COc1cccc(c....
68 1THC - FL9 C15 H8 Br2 O6 c1c(cc2c(c....
69 4FI7 - 0UA C14 H7 Cl2 F N2 O4 S c1cc(cc(c1....
70 2QGE - MR6 C15 H13 N O Cc1cc(cc(c....
71 3IPE ic50 = 0.15 uM JZE C33 H30 Cl4 N2 O6 c1ccc(c(c1....
72 1TZ8 - DES C18 H20 O2 CCC(=C(CC)....
73 4ABW - 42M C14 H14 N2 O7 COc1cc(ccc....
74 1Z7J - T4A C14 H8 I4 O4 c1c(cc(c(c....
75 4I89 - 1FL C13 H8 F2 O3 c1cc(c(cc1....
76 2B15 - DNF C6 H4 N2 O5 c1cc(c(cc1....
77 3CN1 - LJ2 C14 H10 Br2 O c1ccc(cc1)....
78 2F8I - 205 C14 H7 Cl2 N O3 c1cc(c(c(c....
79 1DVZ Kd = 78 nM OFL C14 H10 F3 N O2 c1ccc(c(c1....
80 2B9A - FBC C13 H8 F2 O2 c1cc(ccc1c....
81 3CFQ - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
82 1DVS - STL C14 H12 O3 c1cc(ccc1C....
83 3NEO - G24 C24 H24 O4 Cc1cc(cc(c....
84 3IMT - IW3 C14 H11 Br2 N O c1cc(ccc1C....
85 2ROY - P28 C17 H15 N3 O9 CC(=O)NC(C....
86 1TT6 - DES C18 H20 O2 CCC(=C(CC)....
87 4PMF - CUR C21 H20 O6 COc1cc(ccc....
88 3ESN - DZ1 C15 H13 Br2 N O2 Cc1cccc(c1....
89 3B56 - DIU C7 H4 I2 O3 c1c(cc(c(c....
90 3NG5 - KDH C22 H18 O11 c1c(cc(c(c....
91 1Y1D - FHI C13 H7 F2 I O3 c1cc(c(cc1....
92 3CN2 - LJ3 C12 H8 Br2 O c1ccc(cc1)....
93 4DES ic50 = 12.16 uM 57D C15 H10 O4 c1ccc(cc1)....
94 4I87 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
95 4FI8 - 0UC C14 H6 Br Cl2 F N2 O4 S c1cc(c(cc1....
96 1ETB - T44 C15 H11 I4 N O4 c1c(cc(c(c....
97 2B14 - DNF C6 H4 N2 O5 c1cc(c(cc1....
98 4ABQ - 4V2 C8 H6 N2 O2 S c1cc(cc(c1....
99 3NES - B72 C20 H24 O4 Cc1cc(cc(c....
100 3CFN Kd = 4.3 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
101 4PWI - ROA C18 H16 O8 c1cc(c(cc1....
102 4PWJ - 30Z C18 H22 O4 CC(Cc1ccc(....
103 4PWF - PWF C18 H18 O4 COc1cc(ccc....
104 4PWK - PWK C20 H26 O4 CC(Cc1ccc(....
105 4N86 - GBJ C20 H20 O4 CC1(C=Cc2c....
106 4PWG - 0XR C11 H12 O4 CCOC(=O)C=....
107 4QRF - QAP C17 H16 O4 c1ccc(cc1)....
108 4N87 - GBJ C20 H20 O4 CC1(C=Cc2c....
109 4PWH - PWH C14 H16 O4 CC(=CCOC(=....
110 4DEW ic50 = 6.38 uM LU2 C15 H10 O6 c1cc(c(cc1....
111 1SN0 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
112 1SN5 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
113 1KGJ - FL8 C16 H10 Br2 O4 CC1=C(Oc2c....
114 1IE4 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
115 1KGI - T4A C14 H8 I4 O4 c1c(cc(c(c....
50% Homology Family (115)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 123 families.
1 1TLM - MIL C12 H9 N3 O CC1=C(C=C(....
2 2QGD - MR5 C13 H7 Br2 N O2 c1ccc2c(c1....
3 2B16 - DNF C6 H4 N2 O5 c1cc(c(cc1....
4 4ABV ic50 = 0.85 uM FT2 C13 H9 Cl3 O2 c1cc(c(cc1....
5 3ESO - DZ2 C13 H7 Br2 Cl2 N O2 c1cc(c(cc1....
6 3GLZ - 1BD C11 H10 F3 N O3 c1ccc(c(c1....
7 2G9K - NE1 C12 H5 Cl5 O c1cc(c(c(c....
8 4HJU - 16L C19 H19 N O2 Cc1cc(cc(c....
9 4PME - CUR C21 H20 O6 COc1cc(ccc....
10 2FLM - 6CA C32 H31 N O6 c1ccc(c(c1....
11 3IMU - IW4 C14 H12 Br2 N2 c1cc(cc(c1....
12 4ABU ic50 = 0.52 uM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
13 2G5U Kd = 3.2 nM PCQ C12 H6 Cl4 O2 c1c(cc(c(c....
14 3NEX - G24 C24 H24 O4 Cc1cc(cc(c....
15 4DER ic50 = 10.3 uM AGI C15 H10 O5 c1cc(ccc1C....
16 3CN3 - LJ4 C12 H8 Br2 O2 c1ccc(cc1)....
17 3GS4 - 7BD C16 H13 N O3 c1ccc2c(c1....
18 3IPB ic50 = 0.2 uM JZD C37 H38 Cl4 N2 O6 c1ccc(c(c1....
19 1THA - T33 C15 H13 I2 N O4 c1cc(c(cc1....
20 1F86 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
21 1TYR Kd = 0.1 uM REA C20 H28 O2 CC1=C(C(CC....
22 1DVY - BPD C21 H12 F3 N O5 c1cc(cc(c1....
23 4AC2 - 43F C14 H11 Cl3 O2 COc1cc(ccc....
24 3NEE - B72 C20 H24 O4 Cc1cc(cc(c....
25 3GS7 - 8BD C11 H13 N O4 COc1ccccc1....
26 4DEU ic50 = 12.39 uM NAR C15 H12 O5 c1cc(ccc1C....
27 4HIQ Kd = 193 nM 16V C15 H17 F N2 O3 Cc1c(c(n[n....
28 3IMR - IW1 C14 H8 Br2 Cl2 O c1cc(c(c(c....
29 3KGU Kd = 1.2 uM GEN C15 H10 O5 c1cc(ccc1C....
30 4HJT - 18A C19 H21 N O2 CCC(=O)Nc1....
31 3ESP - DZ3 C15 H13 Br2 N O3 Cc1cc(cc(c....
32 1BM7 Kd = 30 nM FLF C14 H10 F3 N O2 c1ccc(c(c1....
33 4L1S - 1W4 C25 H24 F N O2 S Cc1cc(cc(c....
34 1DVU - DBF C14 H8 O5 c1cc2c3ccc....
35 3TCT Kd = 2 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
36 2FBR - 44C C30 H27 N O6 c1ccc(c(c1....
37 1U21 Kd = 5 nM P2C C13 H9 Cl2 N O5 c1ccc(c(c1....
38 2QGC - MR4 C15 H13 N O2 Cc1cc(cc(c....
39 2B77 - 3CA C13 H8 Cl2 O3 c1cc(c(cc1....
40 2F7I - 26C C13 H8 F2 O2 c1cc(c(c(c....
41 1E4H Kd = 3.9 nM PBR C6 H Br5 O c1(c(c(c(c....
42 4HIS Kd = 247 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
43 3CN4 - LJ5 C13 H9 Br2 N O2 c1ccc(cc1)....
44 4KY2 - 1W3 C20 H18 O4 Cc1cc(cc(c....
45 3IMV - IW5 C14 H12 Br2 N2 c1cc(ccc1C....
46 2GAB - NE2 C12 H6 Cl4 O c1cc(c(cc1....
47 3CN0 - LJ1 C16 H16 O Cc1cc(cc(c....
48 3GS0 - 6BD C17 H15 N O3 CC(CON=C1c....
49 4PM1 - ESZ C18 H23 Br O2 CC12CCC3c4....
50 1DVX - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
51 4FI6 - 0U7 C14 H7 Cl2 F N2 O3 S c1cc(cc(c1....
52 3M1O - CJZ C13 H9 Cl2 N O3 c1ccc(c(c1....
53 4L1T - 1WZ C19 H21 N O3 Cc1cc(cc(c....
54 3FCB ic50 = 4.9 uM IFB C16 H12 F2 I N O4 c1cc(c(cc1....
55 1DVT - FLP C15 H13 F O2 CC(c1ccc(c....
56 2ROX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
57 3IMS - IW2 C14 H10 Br2 Cl2 O c1cc(c(c(c....
58 4DET ic50 = 8.26 uM KMP C15 H10 O6 c1cc(ccc1C....
59 4HJS Ki = 1.2 uM 18J C18 H21 N O3 S CCS(=O)(=O....
60 3FC8 ic50 = 4.1 uM IFA C17 H14 F2 I N O4 COC(=O)CCN....
61 4I85 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
62 3D2T Kd = 1100 nM 1FL C13 H8 F2 O3 c1cc(c(cc1....
63 1E5A Kd = 23 nM TBP C6 H3 Br3 O c1c(cc(c(c....
64 3KGT Kd = 3.1 uM GEN C15 H10 O5 c1cc(ccc1C....
65 3CFT Kd = 64 uM 5NS C10 H9 N O3 S c1cc2c(ccc....
66 1ETA - T44 C15 H11 I4 N O4 c1c(cc(c(c....
67 3IMW - IW6 C16 H15 Br2 N O2 COc1cccc(c....
68 1THC - FL9 C15 H8 Br2 O6 c1c(cc2c(c....
69 4FI7 - 0UA C14 H7 Cl2 F N2 O4 S c1cc(cc(c1....
70 2QGE - MR6 C15 H13 N O Cc1cc(cc(c....
71 3IPE ic50 = 0.15 uM JZE C33 H30 Cl4 N2 O6 c1ccc(c(c1....
72 1TZ8 - DES C18 H20 O2 CCC(=C(CC)....
73 4ABW - 42M C14 H14 N2 O7 COc1cc(ccc....
74 1Z7J - T4A C14 H8 I4 O4 c1c(cc(c(c....
75 4I89 - 1FL C13 H8 F2 O3 c1cc(c(cc1....
76 2B15 - DNF C6 H4 N2 O5 c1cc(c(cc1....
77 3CN1 - LJ2 C14 H10 Br2 O c1ccc(cc1)....
78 2F8I - 205 C14 H7 Cl2 N O3 c1cc(c(c(c....
79 1DVZ Kd = 78 nM OFL C14 H10 F3 N O2 c1ccc(c(c1....
80 2B9A - FBC C13 H8 F2 O2 c1cc(ccc1c....
81 3CFQ - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
82 1DVS - STL C14 H12 O3 c1cc(ccc1C....
83 3NEO - G24 C24 H24 O4 Cc1cc(cc(c....
84 3IMT - IW3 C14 H11 Br2 N O c1cc(ccc1C....
85 2ROY - P28 C17 H15 N3 O9 CC(=O)NC(C....
86 1TT6 - DES C18 H20 O2 CCC(=C(CC)....
87 4PMF - CUR C21 H20 O6 COc1cc(ccc....
88 3ESN - DZ1 C15 H13 Br2 N O2 Cc1cccc(c1....
89 3B56 - DIU C7 H4 I2 O3 c1c(cc(c(c....
90 3NG5 - KDH C22 H18 O11 c1c(cc(c(c....
91 1Y1D - FHI C13 H7 F2 I O3 c1cc(c(cc1....
92 3CN2 - LJ3 C12 H8 Br2 O c1ccc(cc1)....
93 4DES ic50 = 12.16 uM 57D C15 H10 O4 c1ccc(cc1)....
94 4I87 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
95 4FI8 - 0UC C14 H6 Br Cl2 F N2 O4 S c1cc(c(cc1....
96 1ETB - T44 C15 H11 I4 N O4 c1c(cc(c(c....
97 2B14 - DNF C6 H4 N2 O5 c1cc(c(cc1....
98 4ABQ - 4V2 C8 H6 N2 O2 S c1cc(cc(c1....
99 3NES - B72 C20 H24 O4 Cc1cc(cc(c....
100 3CFN Kd = 4.3 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
101 4PWI - ROA C18 H16 O8 c1cc(c(cc1....
102 4PWJ - 30Z C18 H22 O4 CC(Cc1ccc(....
103 4PWF - PWF C18 H18 O4 COc1cc(ccc....
104 4PWK - PWK C20 H26 O4 CC(Cc1ccc(....
105 4N86 - GBJ C20 H20 O4 CC1(C=Cc2c....
106 4PWG - 0XR C11 H12 O4 CCOC(=O)C=....
107 4QRF - QAP C17 H16 O4 c1ccc(cc1)....
108 4N87 - GBJ C20 H20 O4 CC1(C=Cc2c....
109 4PWH - PWH C14 H16 O4 CC(=CCOC(=....
110 4DEW ic50 = 6.38 uM LU2 C15 H10 O6 c1cc(c(cc1....
111 1SN0 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
112 1SN5 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
113 1KGJ - FL8 C16 H10 Br2 O4 CC1=C(Oc2c....
114 1IE4 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
115 1KGI - T4A C14 H8 I4 O4 c1c(cc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FT1; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 FT1 1 1
2 TCL 0.652174 0.916667
3 FT3 0.596154 0.766667
4 FT2 0.555556 0.814815
5 JPA 0.492063 0.814815
6 JPM 0.483871 0.814815
7 JPJ 0.47619 0.814815
8 JPL 0.461538 0.709677
9 8PC 0.454545 0.647059
10 JPN 0.447761 0.785714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3TCT; Ligand: 3MI; Similar sites found: 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 51 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 2; Query (leader) PDB : 3TCT; Ligand: 3MI; Similar sites found: 59
This union binding pocket(no: 2) in the query (biounit: 3tct.bio1) has 53 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 2VDF OCT 0.0002101 0.53624
2 1OFL NGK GCD 0.001149 0.49848
3 4IAW LIZ 0.00138 0.48991
4 3RF4 FUN 0.002423 0.48758
5 3RF4 FUN 0.002423 0.48758
6 2G30 ALA ALA PHE 0.0004809 0.47591
7 2XG5 EC2 0.005384 0.46725
8 2XG5 EC5 0.005384 0.46725
9 4IAW LIZ 0.004656 0.46669
10 4IEN GDP 0.002329 0.46413
11 3I7V B4P 0.004723 0.45829
12 4FFG 0U8 0.008676 0.45675
13 4IEN GDP 0.003104 0.45396
14 1ULE GLA GAL NAG 0.01005 0.45086
15 4Q3F TLA 0.01619 0.45025
16 2Y91 98J 0.02396 0.44532
17 2QHV OC9 0.01317 0.44212
18 3KYG 5GP 5GP 0.006687 0.44136
19 4Q3F TLA 0.02166 0.44111
20 4M5S GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.006774 0.43744
21 4FFG LBS 0.02337 0.43655
22 1RYD GLC 0.02529 0.43589
23 3E7S AT2 0.01975 0.43505
24 4FFG LBS 0.02377 0.43428
25 4KBA 1QM 0.013 0.43424
26 4FFG 0U8 0.009111 0.43377
27 4FFG 0U8 0.00916 0.43249
28 3PA8 621 0.02498 0.43105
29 2QHS OCA 0.01808 0.43056
30 3R6K FUC GAL GLA 0.03775 0.42985
31 1Y8E SVR 0.01755 0.42879
32 2ZHL NAG GAL GAL NAG 0.02078 0.42733
33 3KYF 5GP 5GP 0.02103 0.42706
34 4KBA 1QM 0.01116 0.42685
35 4KBA 1QM 0.01116 0.42685
36 4FFG 0U8 0.01923 0.42581
37 1I7M CG 0.02339 0.42459
38 1I7M CG 0.02339 0.42459
39 2AZ5 307 0.01336 0.42303
40 3ESS 18N 0.03506 0.4226
41 2VWA PTY 0.01964 0.42239
42 2CJU PHX 0.04309 0.42058
43 3ZJX BOG 0.04985 0.41951
44 2Z77 HE7 0.008445 0.41736
45 2Z77 HE7 0.008445 0.41736
46 2Z77 HE7 0.008445 0.41736
47 4IAW LIZ 0.03242 0.41697
48 2OVW CBI 0.04443 0.41693
49 4DXD 9PC 0.01546 0.41383
50 4KBA 1QM 0.0248 0.41292
51 4BG4 ADP 0.02161 0.41279
52 3T4L ZEA 0.02545 0.4093
53 3KYG 5GP 5GP 0.02453 0.40715
54 3QSB 743 0.04962 0.40699
55 4KBA 1QM 0.03095 0.4051
56 4BG4 ADP 0.02853 0.40398
57 2XGT NSS 0.01223 0.40272
58 3UZP 0CK 0.03744 0.40102
59 1S17 GNR 0.03295 0.40096
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