Receptor
PDB id Resolution Class Description Source Keywords
1KGI 1.8 Å NON-ENZYME: TRANSPORT RAT TRANSTHYRETIN (ALSO CALLED PREALBUMIN) COMPLEX WITH 3, 3',5,5'-TETRAIODOTHYROACETIC ACID (T4AC) RATTUS NORVEGICUS PREALBUMIN TRANSPORT TETRAIODOTHYROACETIC ACID THYROID HO TRANSPORT PROTEIN
Ref.: COMPLEX OF RAT TRANSTHYRETIN WITH TETRAIODOTHYROACETIC ACID REFINED AT 2.1 AND 1.8 A RESOLUTION. ACTA BIOCHIM.POL. V. 48 877 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
T4A C:128;
D:328;
Valid;
Valid;
none;
none;
submit data
747.829 C14 H8 I4 O4 c1c(c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KGI 1.8 Å NON-ENZYME: TRANSPORT RAT TRANSTHYRETIN (ALSO CALLED PREALBUMIN) COMPLEX WITH 3, 3',5,5'-TETRAIODOTHYROACETIC ACID (T4AC) RATTUS NORVEGICUS PREALBUMIN TRANSPORT TETRAIODOTHYROACETIC ACID THYROID HO TRANSPORT PROTEIN
Ref.: COMPLEX OF RAT TRANSTHYRETIN WITH TETRAIODOTHYROACETIC ACID REFINED AT 2.1 AND 1.8 A RESOLUTION. ACTA BIOCHIM.POL. V. 48 877 2001
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 1KGJ - FL8 C16 H10 Br2 O4 CC1=C(Oc2c....
2 1KGI - T4A C14 H8 I4 O4 c1c(cc(c(c....
3 1IE4 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
70% Homology Family (156)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 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 5AKS - R3X C20 H20 O9 c1cc(ccc1/....
16 3NEE - B72 C20 H24 O4 Cc1cc(cc(c....
17 3GS7 - 8BD C11 H13 N O4 COc1ccccc1....
18 4HIQ Kd = 193 nM 16V C15 H17 F N2 O3 Cc1c(c(n[n....
19 3IMR - IW1 C14 H8 Br2 Cl2 O c1cc(c(c(c....
20 3KGU Kd = 1.2 uM GEN C15 H10 O5 c1cc(ccc1C....
21 3ESP - DZ3 C15 H13 Br2 N O3 Cc1cc(cc(c....
22 1DVU - DBF C14 H8 O5 c1cc2c3ccc....
23 3TCT Kd = 2 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
24 5E23 - L32 C15 H9 Br2 N O3 c1cc-2c(cc....
25 4QYA - LU2 C15 H10 O6 c1cc(c(cc1....
26 2FBR - 44C C30 H27 N O6 c1ccc(c(c1....
27 2F7I - 26C C13 H8 F2 O2 c1cc(c(c(c....
28 4HIS Kd = 247 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
29 5AKT - R4G C20 H20 O9 c1cc(ccc1/....
30 5L4J Kd = 52 uM 6JD C12 H10 O4 S c1cc(ccc1O....
31 5CR1 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
32 4PM1 - ESZ C18 H23 Br O2 C[C@]12CC[....
33 1DVX - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
34 1DVT - FLP C15 H13 F O2 C[C@@H](c1....
35 3IMS - IW2 C14 H10 Br2 Cl2 O c1cc(c(c(c....
36 3FC8 ic50 = 4.1 uM IFA C17 H14 F2 I N O4 COC(=O)CCN....
37 5EZP - IPJ C15 H12 O2 c1ccc(cc1)....
38 3D2T Kd = 1100 nM 1FL C13 H8 F2 O3 c1cc(c(cc1....
39 4D7B Kd = 58 nM TCW C14 H11 N O5 Cc1ccc(cc1....
40 3KGT Kd = 3.1 uM GEN C15 H10 O5 c1cc(ccc1C....
41 3CFT Kd = 64 uM 5NS C10 H9 N O3 S c1cc2c(ccc....
42 1ETA - T44 C15 H11 I4 N O4 c1c(cc(c(c....
43 4TQH - ES8 C15 H11 N O3 c1ccc2c(c1....
44 1THC - FL9 C15 H8 Br2 O6 c1c(cc2c(c....
45 5IHH Kd = 390 nM 6B5 C16 H12 O6 COc1cc(c2c....
46 4FI7 - 0UA C14 H7 Cl2 F N2 O4 S c1cc(cc(c1....
47 2QGE - MR6 C15 H13 N O Cc1cc(cc(c....
48 3IPE ic50 = 0.15 uM JZE C33 H30 Cl4 N2 O6 c1ccc(c(c1....
49 1Z7J - T4A C14 H8 I4 O4 c1c(cc(c(c....
50 4I89 - 1FL C13 H8 F2 O3 c1cc(c(cc1....
51 2B15 - DNF C6 H4 N2 O5 c1cc(c(cc1....
52 3CN1 - LJ2 C14 H10 Br2 O c1ccc(cc1)....
53 1DVZ Kd = 78 nM OFL C14 H10 F3 N O2 c1ccc(c(c1....
54 2B9A - FBC C13 H8 F2 O2 c1cc(ccc1c....
55 3NEO - G24 C24 H24 O4 Cc1cc(cc(c....
56 1TT6 - DES C18 H20 O2 CC/C(=C(/C....
57 5TZL - IIH C13 H6 Cl I2 N O2 c1cc2c(c(c....
58 4TQI - 6BD C17 H15 N O3 C[C@@H](CO....
59 3NG5 - KDH C22 H18 O11 c1c(cc(c(c....
60 3CN2 - LJ3 C12 H8 Br2 O c1ccc(cc1)....
61 4FI8 - 0UC C14 H6 Br Cl2 F N2 O4 S c1cc(c(cc1....
62 1ETB - T44 C15 H11 I4 N O4 c1c(cc(c(c....
63 4WNJ - QUE C15 H10 O7 c1cc(c(cc1....
64 5AL0 - R3S C14 H12 O6 S c1cc(ccc1/....
65 3CFN Kd = 4.3 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
66 1TLM - MIL C12 H9 N3 O CC1=C(C=C(....
67 2QGD - MR5 C13 H7 Br2 N O2 c1ccc2c(c1....
68 5L4I Kd = 0.26 uM 6J3 C13 H11 Cl N2 O2 Cc1c(cccc1....
69 4WNS - 3RL C16 H16 O3 COc1cc(cc(....
70 4YDN - 4B8 C14 H8 Cl2 N2 O3 c1cc(ccc1c....
71 3ESO - DZ2 C13 H7 Br2 Cl2 N O2 c1cc(c(cc1....
72 3GLZ - 1BD C11 H10 F3 N O3 c1ccc(c(c1....
73 2G9K - NE1 C12 H5 Cl5 O c1cc(c(c(c....
74 4TQ8 - 7BD C16 H13 N O3 c1ccc2c(c1....
75 4PME - CUR C21 H20 O6 COc1cc(ccc....
76 3NEX - G24 C24 H24 O4 Cc1cc(cc(c....
77 3GS4 - 7BD C16 H13 N O3 c1ccc2c(c1....
78 3IPB ic50 = 0.2 uM JZD C37 H38 Cl4 N2 O6 c1ccc(c(c1....
79 1F86 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
80 5E4O - L57 C15 H11 Cl2 N O3 c1ccc(cc1)....
81 1TYR Kd = 0.1 uM REA C20 H28 O2 CC1=C(C(CC....
82 1DVY - BPD C21 H12 F3 N O5 c1cc(cc(c1....
83 5HJG Kd = 20 nM XDI C15 H12 Br4 O2 CC(C)(c1cc....
84 4AC2 - 43F C14 H11 Cl3 O2 COc1cc(ccc....
85 4DEU ic50 = 12.39 uM NAR C15 H12 O5 c1cc(ccc1[....
86 4HJT - 18A C19 H21 N O2 CCC(=O)Nc1....
87 4QXV - LU2 C15 H10 O6 c1cc(c(cc1....
88 1BM7 Kd = 30 nM FLF C14 H10 F3 N O2 c1ccc(c(c1....
89 4L1S - 1W4 C25 H24 F N O2 S Cc1cc(cc(c....
90 5A6I Kd = 56 nM TCW C14 H11 N O5 Cc1ccc(cc1....
91 5L4F Kd = 1.3 uM 6J1 C7 H6 N2 O5 Cc1cc(c(c(....
92 4TQP - 48R C18 H18 N2 O4 S C[C@H](CON....
93 1U21 Kd = 5 nM P2C C13 H9 Cl2 N O5 c1ccc(c(c1....
94 2QGC - MR4 C15 H13 N O2 Cc1cc(cc(c....
95 2B77 - 3CA C13 H8 Cl2 O3 c1cc(c(cc1....
96 1E4H Kd = 3.9 nM PBR C6 H Br5 O c1(c(c(c(c....
97 3CN4 - LJ5 C13 H9 Br2 N O2 c1ccc(cc1)....
98 5JIQ - 27M C13 H10 O5 c1cc(c(cc1....
99 4KY2 - 1W3 C20 H18 O4 Cc1cc(cc(c....
100 3IMV - IW5 C14 H12 Br2 N2 c1cc(ccc1/....
101 2GAB - NE2 C12 H6 Cl4 O c1cc(c(cc1....
102 3CN0 - LJ1 C16 H16 O Cc1cc(cc(c....
103 3GS0 - 6BD C17 H15 N O3 C[C@@H](CO....
104 5E4A - 5JW C15 H9 Cl2 N O3 c1cc-2c(cc....
105 4FI6 - 0U7 C14 H7 Cl2 F N2 O3 S c1cc(cc(c1....
106 3M1O - CJZ C13 H9 Cl2 N O3 c1ccc(c(c1....
107 4L1T - 1WZ C19 H21 N O3 Cc1cc(cc(c....
108 3FCB ic50 = 4.9 uM IFB C16 H12 F2 I N O4 c1cc(c(cc1....
109 5EN3 Kd = 620 nM 7LU C15 H9 Cl O5 c1cc(c(cc1....
110 2ROX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
111 4DET ic50 = 8.26 uM KMP C15 H10 O6 c1cc(ccc1C....
112 4HJS Ki = 1.2 uM 18J C18 H21 N O3 S CCS(=O)(=O....
113 4I85 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
114 1E5A Kd = 23 nM TBP C6 H3 Br3 O c1c(cc(c(c....
115 5BOJ Kd = 100 nM 4TX C15 H22 O3 Cc1ccc(c(c....
116 3IMW - IW6 C16 H15 Br2 N O2 COc1cccc(c....
117 4WO0 - AGI C15 H10 O5 c1cc(ccc1C....
118 1TZ8 - DES C18 H20 O2 CC/C(=C(/C....
119 4ABW - 42M C14 H14 N2 O7 COc1cc(ccc....
120 2F8I - 205 C14 H7 Cl2 N O3 c1cc(c(c(c....
121 5AL8 - D75 C21 H18 O10 c1cc(ccc1C....
122 3CFQ - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
123 1DVS - STL C14 H12 O3 c1cc(ccc1C....
124 3IMT - IW3 C14 H11 Br2 N O c1cc(ccc1/....
125 2ROY - P28 C17 H15 N3 O9 CC(=O)N[C@....
126 4YDM - 4AJ C14 H8 Cl2 N2 O3 c1cc(cc(c1....
127 4PMF - CUR C21 H20 O6 COc1cc(ccc....
128 3ESN - DZ1 C15 H13 Br2 N O2 Cc1cccc(c1....
129 3B56 - DIU C7 H4 I2 O3 c1c(cc(c(c....
130 1Y1D - FHI C13 H7 F2 I O3 c1cc(c(cc1....
131 4DES ic50 = 12.16 uM 57D C15 H10 O4 c1ccc(cc1)....
132 4I87 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
133 2B14 - DNF C6 H4 N2 O5 c1cc(c(cc1....
134 4ABQ - 4V2 C8 H6 N2 O2 S c1cc(cc(c1....
135 3NES - B72 C20 H24 O4 Cc1cc(cc(c....
136 4DEW ic50 = 6.38 uM LU2 C15 H10 O6 c1cc(c(cc1....
137 4Y9E - MKT C23 H24 O6 CC(=CCc1c(....
138 4PWI - ROA C18 H16 O8 c1cc(c(cc1....
139 4PWF - PWF C18 H18 O4 COc1cc(ccc....
140 4PWK - PWK C20 H26 O4 C[C@H](Cc1....
141 4Y9F - MKT C23 H24 O6 CC(=CCc1c(....
142 4PWJ - 30Z C18 H22 O4 C[C@@H](Cc....
143 4Y9C - MKS C24 H26 O6 CC(=CCc1c(....
144 4Y9G - MKU C24 H26 O6 CC(=CCc1c2....
145 4N86 - GBJ C20 H20 O4 CC1(C=Cc2c....
146 4PWG - 0XR C11 H12 O4 CCOC(=O)/C....
147 5AYT Ki = 0.17 uM L6Y C19 H11 N O4 c1ccc(cc1)....
148 4Y9B - MKS C24 H26 O6 CC(=CCc1c(....
149 4QRF - QAP C17 H16 O4 c1ccc(cc1)....
150 4N87 - GBJ C20 H20 O4 CC1(C=Cc2c....
151 4PWH - PWH C14 H16 O4 CC(=CCOC(=....
152 1KGJ - FL8 C16 H10 Br2 O4 CC1=C(Oc2c....
153 1KGI - T4A C14 H8 I4 O4 c1c(cc(c(c....
154 1IE4 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
155 1SN5 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
156 1SN0 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
50% Homology Family (156)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 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 5AKS - R3X C20 H20 O9 c1cc(ccc1/....
16 3NEE - B72 C20 H24 O4 Cc1cc(cc(c....
17 3GS7 - 8BD C11 H13 N O4 COc1ccccc1....
18 4HIQ Kd = 193 nM 16V C15 H17 F N2 O3 Cc1c(c(n[n....
19 3IMR - IW1 C14 H8 Br2 Cl2 O c1cc(c(c(c....
20 3KGU Kd = 1.2 uM GEN C15 H10 O5 c1cc(ccc1C....
21 3ESP - DZ3 C15 H13 Br2 N O3 Cc1cc(cc(c....
22 1DVU - DBF C14 H8 O5 c1cc2c3ccc....
23 3TCT Kd = 2 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
24 5E23 - L32 C15 H9 Br2 N O3 c1cc-2c(cc....
25 4QYA - LU2 C15 H10 O6 c1cc(c(cc1....
26 2FBR - 44C C30 H27 N O6 c1ccc(c(c1....
27 2F7I - 26C C13 H8 F2 O2 c1cc(c(c(c....
28 4HIS Kd = 247 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
29 5AKT - R4G C20 H20 O9 c1cc(ccc1/....
30 5L4J Kd = 52 uM 6JD C12 H10 O4 S c1cc(ccc1O....
31 5CR1 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
32 4PM1 - ESZ C18 H23 Br O2 C[C@]12CC[....
33 1DVX - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
34 1DVT - FLP C15 H13 F O2 C[C@@H](c1....
35 3IMS - IW2 C14 H10 Br2 Cl2 O c1cc(c(c(c....
36 3FC8 ic50 = 4.1 uM IFA C17 H14 F2 I N O4 COC(=O)CCN....
37 5EZP - IPJ C15 H12 O2 c1ccc(cc1)....
38 3D2T Kd = 1100 nM 1FL C13 H8 F2 O3 c1cc(c(cc1....
39 4D7B Kd = 58 nM TCW C14 H11 N O5 Cc1ccc(cc1....
40 3KGT Kd = 3.1 uM GEN C15 H10 O5 c1cc(ccc1C....
41 3CFT Kd = 64 uM 5NS C10 H9 N O3 S c1cc2c(ccc....
42 1ETA - T44 C15 H11 I4 N O4 c1c(cc(c(c....
43 4TQH - ES8 C15 H11 N O3 c1ccc2c(c1....
44 1THC - FL9 C15 H8 Br2 O6 c1c(cc2c(c....
45 5IHH Kd = 390 nM 6B5 C16 H12 O6 COc1cc(c2c....
46 4FI7 - 0UA C14 H7 Cl2 F N2 O4 S c1cc(cc(c1....
47 2QGE - MR6 C15 H13 N O Cc1cc(cc(c....
48 3IPE ic50 = 0.15 uM JZE C33 H30 Cl4 N2 O6 c1ccc(c(c1....
49 1Z7J - T4A C14 H8 I4 O4 c1c(cc(c(c....
50 4I89 - 1FL C13 H8 F2 O3 c1cc(c(cc1....
51 2B15 - DNF C6 H4 N2 O5 c1cc(c(cc1....
52 3CN1 - LJ2 C14 H10 Br2 O c1ccc(cc1)....
53 1DVZ Kd = 78 nM OFL C14 H10 F3 N O2 c1ccc(c(c1....
54 2B9A - FBC C13 H8 F2 O2 c1cc(ccc1c....
55 3NEO - G24 C24 H24 O4 Cc1cc(cc(c....
56 1TT6 - DES C18 H20 O2 CC/C(=C(/C....
57 5TZL - IIH C13 H6 Cl I2 N O2 c1cc2c(c(c....
58 4TQI - 6BD C17 H15 N O3 C[C@@H](CO....
59 3NG5 - KDH C22 H18 O11 c1c(cc(c(c....
60 3CN2 - LJ3 C12 H8 Br2 O c1ccc(cc1)....
61 4FI8 - 0UC C14 H6 Br Cl2 F N2 O4 S c1cc(c(cc1....
62 1ETB - T44 C15 H11 I4 N O4 c1c(cc(c(c....
63 4WNJ - QUE C15 H10 O7 c1cc(c(cc1....
64 5AL0 - R3S C14 H12 O6 S c1cc(ccc1/....
65 3CFN Kd = 4.3 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
66 1TLM - MIL C12 H9 N3 O CC1=C(C=C(....
67 2QGD - MR5 C13 H7 Br2 N O2 c1ccc2c(c1....
68 5L4I Kd = 0.26 uM 6J3 C13 H11 Cl N2 O2 Cc1c(cccc1....
69 4WNS - 3RL C16 H16 O3 COc1cc(cc(....
70 4YDN - 4B8 C14 H8 Cl2 N2 O3 c1cc(ccc1c....
71 3ESO - DZ2 C13 H7 Br2 Cl2 N O2 c1cc(c(cc1....
72 3GLZ - 1BD C11 H10 F3 N O3 c1ccc(c(c1....
73 2G9K - NE1 C12 H5 Cl5 O c1cc(c(c(c....
74 4TQ8 - 7BD C16 H13 N O3 c1ccc2c(c1....
75 4PME - CUR C21 H20 O6 COc1cc(ccc....
76 3NEX - G24 C24 H24 O4 Cc1cc(cc(c....
77 3GS4 - 7BD C16 H13 N O3 c1ccc2c(c1....
78 3IPB ic50 = 0.2 uM JZD C37 H38 Cl4 N2 O6 c1ccc(c(c1....
79 1F86 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
80 5E4O - L57 C15 H11 Cl2 N O3 c1ccc(cc1)....
81 1TYR Kd = 0.1 uM REA C20 H28 O2 CC1=C(C(CC....
82 1DVY - BPD C21 H12 F3 N O5 c1cc(cc(c1....
83 5HJG Kd = 20 nM XDI C15 H12 Br4 O2 CC(C)(c1cc....
84 4AC2 - 43F C14 H11 Cl3 O2 COc1cc(ccc....
85 4DEU ic50 = 12.39 uM NAR C15 H12 O5 c1cc(ccc1[....
86 4HJT - 18A C19 H21 N O2 CCC(=O)Nc1....
87 4QXV - LU2 C15 H10 O6 c1cc(c(cc1....
88 1BM7 Kd = 30 nM FLF C14 H10 F3 N O2 c1ccc(c(c1....
89 4L1S - 1W4 C25 H24 F N O2 S Cc1cc(cc(c....
90 5A6I Kd = 56 nM TCW C14 H11 N O5 Cc1ccc(cc1....
91 5L4F Kd = 1.3 uM 6J1 C7 H6 N2 O5 Cc1cc(c(c(....
92 4TQP - 48R C18 H18 N2 O4 S C[C@H](CON....
93 1U21 Kd = 5 nM P2C C13 H9 Cl2 N O5 c1ccc(c(c1....
94 2QGC - MR4 C15 H13 N O2 Cc1cc(cc(c....
95 2B77 - 3CA C13 H8 Cl2 O3 c1cc(c(cc1....
96 1E4H Kd = 3.9 nM PBR C6 H Br5 O c1(c(c(c(c....
97 3CN4 - LJ5 C13 H9 Br2 N O2 c1ccc(cc1)....
98 5JIQ - 27M C13 H10 O5 c1cc(c(cc1....
99 4KY2 - 1W3 C20 H18 O4 Cc1cc(cc(c....
100 3IMV - IW5 C14 H12 Br2 N2 c1cc(ccc1/....
101 2GAB - NE2 C12 H6 Cl4 O c1cc(c(cc1....
102 3CN0 - LJ1 C16 H16 O Cc1cc(cc(c....
103 3GS0 - 6BD C17 H15 N O3 C[C@@H](CO....
104 5E4A - 5JW C15 H9 Cl2 N O3 c1cc-2c(cc....
105 4FI6 - 0U7 C14 H7 Cl2 F N2 O3 S c1cc(cc(c1....
106 3M1O - CJZ C13 H9 Cl2 N O3 c1ccc(c(c1....
107 4L1T - 1WZ C19 H21 N O3 Cc1cc(cc(c....
108 3FCB ic50 = 4.9 uM IFB C16 H12 F2 I N O4 c1cc(c(cc1....
109 5EN3 Kd = 620 nM 7LU C15 H9 Cl O5 c1cc(c(cc1....
110 2ROX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
111 4DET ic50 = 8.26 uM KMP C15 H10 O6 c1cc(ccc1C....
112 4HJS Ki = 1.2 uM 18J C18 H21 N O3 S CCS(=O)(=O....
113 4I85 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
114 1E5A Kd = 23 nM TBP C6 H3 Br3 O c1c(cc(c(c....
115 5BOJ Kd = 100 nM 4TX C15 H22 O3 Cc1ccc(c(c....
116 3IMW - IW6 C16 H15 Br2 N O2 COc1cccc(c....
117 4WO0 - AGI C15 H10 O5 c1cc(ccc1C....
118 1TZ8 - DES C18 H20 O2 CC/C(=C(/C....
119 4ABW - 42M C14 H14 N2 O7 COc1cc(ccc....
120 2F8I - 205 C14 H7 Cl2 N O3 c1cc(c(c(c....
121 5AL8 - D75 C21 H18 O10 c1cc(ccc1C....
122 3CFQ - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
123 1DVS - STL C14 H12 O3 c1cc(ccc1C....
124 3IMT - IW3 C14 H11 Br2 N O c1cc(ccc1/....
125 2ROY - P28 C17 H15 N3 O9 CC(=O)N[C@....
126 4YDM - 4AJ C14 H8 Cl2 N2 O3 c1cc(cc(c1....
127 4PMF - CUR C21 H20 O6 COc1cc(ccc....
128 3ESN - DZ1 C15 H13 Br2 N O2 Cc1cccc(c1....
129 3B56 - DIU C7 H4 I2 O3 c1c(cc(c(c....
130 1Y1D - FHI C13 H7 F2 I O3 c1cc(c(cc1....
131 4DES ic50 = 12.16 uM 57D C15 H10 O4 c1ccc(cc1)....
132 4I87 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
133 2B14 - DNF C6 H4 N2 O5 c1cc(c(cc1....
134 4ABQ - 4V2 C8 H6 N2 O2 S c1cc(cc(c1....
135 3NES - B72 C20 H24 O4 Cc1cc(cc(c....
136 4DEW ic50 = 6.38 uM LU2 C15 H10 O6 c1cc(c(cc1....
137 4Y9E - MKT C23 H24 O6 CC(=CCc1c(....
138 4PWI - ROA C18 H16 O8 c1cc(c(cc1....
139 4PWF - PWF C18 H18 O4 COc1cc(ccc....
140 4PWK - PWK C20 H26 O4 C[C@H](Cc1....
141 4Y9F - MKT C23 H24 O6 CC(=CCc1c(....
142 4PWJ - 30Z C18 H22 O4 C[C@@H](Cc....
143 4Y9C - MKS C24 H26 O6 CC(=CCc1c(....
144 4Y9G - MKU C24 H26 O6 CC(=CCc1c2....
145 4N86 - GBJ C20 H20 O4 CC1(C=Cc2c....
146 4PWG - 0XR C11 H12 O4 CCOC(=O)/C....
147 5AYT Ki = 0.17 uM L6Y C19 H11 N O4 c1ccc(cc1)....
148 4Y9B - MKS C24 H26 O6 CC(=CCc1c(....
149 4QRF - QAP C17 H16 O4 c1ccc(cc1)....
150 4N87 - GBJ C20 H20 O4 CC1(C=Cc2c....
151 4PWH - PWH C14 H16 O4 CC(=CCOC(=....
152 1KGJ - FL8 C16 H10 Br2 O4 CC1=C(Oc2c....
153 1KGI - T4A C14 H8 I4 O4 c1c(cc(c(c....
154 1IE4 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
155 1SN5 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
156 1SN0 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: T4A; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 T4A 1 1
2 T44 0.611111 0.736842
3 4HY 0.611111 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KGI; Ligand: T4A; 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: 1kgi.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1KGI; Ligand: T4A; Similar sites found: 253
This union binding pocket(no: 2) in the query (biounit: 1kgi.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Y7P RIP 0.00001398 0.54227 None
2 5CLO NS8 0.001174 0.4757 None
3 4Q3F TLA 0.002948 0.46077 None
4 3RF4 FUN 0.002541 0.45862 None
5 3WG3 A2G GAL NAG FUC 0.002853 0.45062 None
6 5N2D 8J8 0.00074 0.45006 None
7 4Y24 TD2 0.002719 0.4466 None
8 3OYW TDG 0.004523 0.44564 None
9 5J8O 6GZ 0.001599 0.44367 None
10 1WW5 SGA BGC 0.007118 0.43698 None
11 5NCF 8T5 0.007285 0.43489 None
12 2HZQ STR 0.01085 0.42884 None
13 4JH6 FCN 0.007805 0.42852 None
14 5TV6 PML 0.008336 0.42707 None
15 1SLT NDG GAL 0.01062 0.4193 None
16 5F6U 5VK 0.005891 0.41798 None
17 5N2F 8HW 0.002276 0.41792 None
18 3MTX PGT 0.0038 0.41588 None
19 3NX2 FER 0.01208 0.41395 None
20 2XN5 FUN 0.01297 0.41313 None
21 4QYN RTL 0.00231 0.41049 None
22 1B55 4IP 0.01165 0.40761 None
23 5DKK FMN 0.007534 0.40574 None
24 3QXV MTX 0.01342 0.40471 None
25 4QAC KK3 0.005022 0.40369 None
26 1UNB AKG 0.001405 0.40334 None
27 3ZF8 GDP 0.02093 0.40281 None
28 4XCB AKG 0.03076 0.40224 None
29 3EW2 BTN 0.02671 0.40137 None
30 2ET1 GLV 0.002164 0.46494 1.5748
31 5H2U 1N1 0.004135 0.42087 1.5748
32 4TW7 37K 0.001054 0.41685 1.5748
33 4O9S 2RY 0.001769 0.40937 1.5748
34 5LRT ADP 0.002603 0.40685 1.5748
35 3ZJX BOG 0.001009 0.48325 2.3622
36 5HWV MBN 0.00118 0.47587 2.3622
37 5T7I LAT NAG GAL 0.006943 0.4368 2.3622
38 1C1L GAL BGC 0.01221 0.42054 2.3622
39 5LUN OGA 0.0143 0.41966 2.3622
40 3A16 PXO 0.004819 0.41647 2.3622
41 2GQS C2R 0.008774 0.41341 2.3622
42 4ZSI GLP 0.008605 0.41009 2.3622
43 1Y42 TYR 0.02333 0.40854 2.3622
44 2PFC PLM 0.01341 0.40845 2.3622
45 3RDO BTN 0.01251 0.40615 2.3622
46 2QBU SAH 0.00867 0.40305 2.3622
47 4FE2 ASP 0.02869 0.40247 2.3622
48 1H4H XYP XYS XYP 0.01263 0.40241 2.3622
49 4FE2 AIR 0.02267 0.40109 2.3622
50 4DSU BZI 0.0003338 0.50921 2.6455
51 1N5S ADL 0.006988 0.41425 2.67857
52 5FU3 BGC BGC BGC 0.03532 0.40093 2.83019
53 4RYV ZEA 0.0001465 0.50902 3.14961
54 1DZK PRZ 0.0004572 0.46861 3.14961
55 3KYF 5GP 5GP 0.001195 0.46418 3.14961
56 4ITH RCM 0.0005316 0.44797 3.14961
57 4ZU4 4TG 0.002195 0.43736 3.14961
58 4BG4 ADP 0.002044 0.43462 3.14961
59 1HXD BTN 0.004503 0.41212 3.14961
60 4XLI 1N1 0.009655 0.40778 3.14961
61 1S5O 152 0.02459 0.40757 3.14961
62 2ZSC BTN 0.01514 0.40223 3.14961
63 3LGS ADE 0.009739 0.40082 3.14961
64 3LGS SAH 0.009739 0.40082 3.14961
65 4WOE ADP 0.00008617 0.54028 3.93701
66 1RYD GLC 0.0002726 0.51643 3.93701
67 5DYO FLU 0.001441 0.47523 3.93701
68 3ACL 3F1 0.001189 0.44958 3.93701
69 5H9P TD2 0.00602 0.43919 3.93701
70 2Z5Y HRM 0.005935 0.43454 3.93701
71 5JSP DQY 0.01128 0.42709 3.93701
72 5HV7 RBL 0.004592 0.42596 3.93701
73 5K21 6QF 0.007591 0.42462 3.93701
74 2FCU AKG 0.01332 0.4228 3.93701
75 4D52 GXL 0.01358 0.42204 3.93701
76 4CNO 9PY 0.0143 0.42015 3.93701
77 1M15 ARG 0.003868 0.41809 3.93701
78 1M15 ADP 0.003868 0.41809 3.93701
79 4YLZ LAT NAG GAL 0.01768 0.41592 3.93701
80 4DXD 9PC 0.004844 0.41075 3.93701
81 2ZHL NAG GAL GAL NAG 0.01358 0.40819 3.93701
82 5NFB 8VT 0.02143 0.40673 3.93701
83 2QZ3 XYP XYP XYP 0.005167 0.40629 3.93701
84 4D4U FUC GAL NDG FUC 0.01888 0.40503 3.93701
85 3TAY MN0 0.003313 0.40348 3.93701
86 1U29 I3P 0.03179 0.40149 3.93701
87 3DOO SKM 0.03056 0.40006 3.93701
88 4MOB ADP 0.0000243 0.56896 4.72441
89 2PNC CLU 0.001825 0.47273 4.72441
90 3JQ3 ADP 0.001275 0.46278 4.72441
91 3WV6 GAL BGC 0.002043 0.45415 4.72441
92 1OJJ GLC GAL 0.004292 0.44166 4.72441
93 1YFS ALA 0.01291 0.42901 4.72441
94 3RGA LSB 0.003996 0.42541 4.72441
95 4W9N TCL 0.01812 0.41428 4.72441
96 1UYY BGC BGC 0.0198 0.41227 4.72441
97 3WV6 GAL GLC 0.003499 0.40926 4.72441
98 2TPI ILE VAL 0.008637 0.40648 4.72441
99 2WPF FAD 0.04554 0.4056 4.72441
100 1JJE BYS 0.006558 0.40508 4.72441
101 5F2T PLM 0.01162 0.40408 4.72441
102 1NYW DAU 0.008462 0.40351 4.72441
103 1WBI BTN 0.01517 0.4022 4.72441
104 5J75 6GQ 0.0009394 0.459 4.92424
105 3CBC DBS 0.0003918 0.51465 5.51181
106 5V1B 8UY 0.003835 0.44935 5.51181
107 4NPL AKG 0.004924 0.44663 5.51181
108 3EFS BTN 0.001562 0.43581 5.51181
109 4BQY FNT 0.002695 0.42173 5.51181
110 4LOO SB4 0.005183 0.41646 5.51181
111 4RW3 IPD 0.01353 0.41641 5.51181
112 1CBF SAH 0.006337 0.4162 5.51181
113 1GU3 BGC BGC BGC BGC BGC 0.02567 0.40637 5.51181
114 3E8T UQ8 0.01952 0.40485 5.51181
115 3QRC SCR 0.0000365 0.54653 6.29921
116 2VDF OCT 0.00006315 0.54222 6.29921
117 4XMF HSM 0.0006381 0.48143 6.29921
118 3M3E GAL A2G NPO 0.001199 0.4745 6.29921
119 1A78 TDG 0.003251 0.44772 6.29921
120 2GC0 PAN 0.001654 0.43875 6.29921
121 3THR C2F 0.004027 0.42525 6.29921
122 2QHS OCA 0.009628 0.41952 6.29921
123 2WT9 NIO 0.01614 0.41934 6.29921
124 3NZ1 3NY 0.01631 0.41879 6.29921
125 5L2R MLA 0.01588 0.41871 6.29921
126 1I1E DM2 0.0161 0.41696 6.29921
127 3T4L ZEA 0.005555 0.41511 6.29921
128 5VAD PRO 0.008542 0.41396 6.29921
129 2HK9 SKM 0.02357 0.40924 6.29921
130 1GP6 QUE 0.004829 0.40454 6.29921
131 3Q8G PEE 0.0209 0.40279 6.29921
132 5SVV FMN 0.00792 0.40154 6.29921
133 3T2W BTN 0.02164 0.4021 6.55738
134 1H8S AIC 0.004922 0.43865 6.74603
135 1ULE GLA GAL NAG 0.0002027 0.51642 7.08661
136 4IAW LIZ 0.0002071 0.50161 7.08661
137 2RCU BUJ 0.001754 0.45114 7.08661
138 2OVW CBI 0.004966 0.44353 7.08661
139 4QCK ASD 0.004146 0.42873 7.08661
140 3KFF ZBT 0.01009 0.42753 7.08661
141 3KFF XBT 0.01009 0.42753 7.08661
142 5H9Y BGC BGC BGC BGC 0.005881 0.42159 7.08661
143 4ZH7 FUC GAL NAG GAL FUC 0.01312 0.41287 7.08661
144 4U0W 16G 0.007383 0.40955 7.08661
145 1YKD CMP 0.007792 0.40849 7.08661
146 2ZMF CMP 0.007177 0.40667 7.08661
147 3T50 FMN 0.007864 0.40492 7.08661
148 4L4V 1VY 0.01225 0.40302 7.08661
149 5H9Q TD2 0.0001289 0.51846 7.87402
150 4FFG 0U8 0.01021 0.41862 7.87402
151 2YBP 2HG 0.01653 0.4164 7.87402
152 3QSB 743 0.01127 0.41614 7.87402
153 4FFG LBS 0.01516 0.41586 7.87402
154 1V9A SAH 0.007404 0.41309 7.87402
155 4S1D 41M 0.02021 0.41181 7.87402
156 5JJU AMP 0.01238 0.41014 7.87402
157 5EWK P34 0.02512 0.40761 7.87402
158 4USF 6UI 0.003511 0.40701 7.87402
159 3H9R TAK 0.0218 0.40587 7.87402
160 2Q8E OGA 0.02891 0.4029 7.87402
161 2OS2 OGA 0.03012 0.40186 7.87402
162 5MRH Q9Z 0.0008494 0.47717 8.66142
163 5D9G GLU ASN LEU TYR PHE GLN 0.001329 0.46737 8.66142
164 2D6M LBT 0.001234 0.46672 8.66142
165 2QHV OC9 0.001906 0.45946 8.66142
166 3VKX T3 0.01543 0.41351 8.66142
167 5LFV SIA GAL NAG 0.02356 0.41344 8.66142
168 1WPY BTN 0.00139 0.40771 8.66142
169 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.004104 0.41736 8.84956
170 5F7Y GLC GAL NAG GAL FUC A2G 0.007863 0.41964 9.44882
171 4P8O 883 0.01278 0.41766 9.44882
172 2EAE FUL 0.03164 0.40168 9.44882
173 2ZBA COA 0.01405 0.40026 9.44882
174 4K55 H6P 0.0001367 0.5313 9.67742
175 4P7U 1PS 0.01249 0.42107 9.82143
176 2YMZ LAT 0.0007794 0.45774 10.2362
177 3NNT DQA 0.003893 0.43892 10.2362
178 5I8T LAC 0.0191 0.41308 10.2362
179 1NCQ W11 0.00762 0.40552 10.2362
180 3W9K MYR 0.0145 0.40313 10.2362
181 4NOS ITU 0.02567 0.40225 10.2362
182 2WZ5 MET 0.002057 0.40223 10.2362
183 2WME NAP 0.009293 0.40172 10.2362
184 1C5C TK4 0.005343 0.44389 10.6977
185 2VFT SOR 0.001782 0.45563 11.0236
186 1QKQ MAN 0.001091 0.4543 11.0236
187 5T8U LPA 0.003149 0.43877 11.0236
188 5BWD FUM 0.007739 0.43508 11.0236
189 5V3D FCN 0.009747 0.43202 11.0236
190 4EMV 0R9 0.002012 0.43097 11.0236
191 4ZTD ALA GLY ALA GLY ALA 0.01125 0.43076 11.0236
192 3KDM TES 0.00991 0.42803 11.0236
193 2HFK E4H 0.01375 0.42053 11.0236
194 1Q11 TYE 0.01449 0.41935 11.0236
195 4RF7 ARG 0.00226 0.41805 11.0236
196 4WVW SLT 0.01088 0.41126 11.0236
197 2R09 4IP 0.02286 0.40482 11.0236
198 4QDF 30Q 0.01177 0.40381 11.0236
199 1GT4 UNA 0.0003441 0.47428 11.811
200 4KBA 1QM 0.004853 0.43896 11.811
201 1LSH PLD 0.0004432 0.45205 12.5984
202 1ZNY GDP 0.005758 0.44019 12.5984
203 1K0E TRP 0.003564 0.43182 12.5984
204 3ZGJ RMN 0.009386 0.42917 12.5984
205 3H0L ADP 0.01307 0.41717 12.5984
206 3NKS ACJ 0.01155 0.40419 12.5984
207 3EPO MP5 0.01007 0.40018 12.5984
208 3SAO DBH 0.00001113 0.59679 13.3858
209 3SAO NKN 0.0004807 0.48363 13.3858
210 5X7Q GLC GLC GLC GLC GLC 0.00343 0.45796 13.3858
211 1I1Q TRP 0.002232 0.45599 13.3858
212 5XLY C2E 0.005971 0.4137 13.3858
213 4WUJ FMN 0.005291 0.4125 13.3858
214 2VWA PTY 0.02223 0.40974 13.8614
215 2V0U FMN 0.004402 0.41601 14.1732
216 4GCZ FMN 0.004793 0.41439 14.1732
217 2WKQ FMN 0.005506 0.41174 14.1732
218 5EFW FMN 0.005522 0.41168 14.1732
219 5DJT FMN 0.006862 0.40752 14.1732
220 2PR5 FMN 0.007021 0.40709 14.1732
221 2NZ2 CIR 0.02662 0.40554 14.1732
222 5DJU FMN 0.00703 0.40378 14.1732
223 4EES FMN 0.00797 0.40142 14.7826
224 4YVN EBS 0.002262 0.4629 14.9606
225 1P0Z FLC 0.004213 0.44586 14.9606
226 2R5V HHH 0.004208 0.43271 14.9606
227 5KR7 6X9 0.006472 0.42371 14.9606
228 1C1X HFA 0.013 0.4091 14.9606
229 1OFL NGK GCD 0.0009842 0.47738 15.748
230 3B6R ADP 0.001538 0.44445 15.748
231 4P7X YCP 0.008285 0.40729 15.748
232 2UYN 2KT 0.03936 0.40415 15.748
233 4IEN GDP 0.0004566 0.46864 16.5354
234 1W62 PYC 0.03219 0.40121 16.5354
235 1MFI FHC 0.0008245 0.48458 17.5439
236 2YKL NLD 0.00265 0.44237 18.1102
237 5C3R AKG 0.002616 0.42981 18.1102
238 5C3R HMU 0.002616 0.42981 18.1102
239 3LTW HLZ 0.03133 0.40363 18.8976
240 5AIG VPR 0.02526 0.40261 19.2
241 1H3F TYE 0.00657 0.43747 19.685
242 5EDE 5M6 0.02365 0.40407 19.685
243 4WN5 MVC 0.00567 0.40151 20.8696
244 2G30 ALA ALA PHE 0.00004503 0.54325 22.0472
245 5DG2 GAL GLC 0.001091 0.4519 22.0472
246 5KEW 6SB 0.02021 0.41295 22.0472
247 4H2X G5A 0.001888 0.43219 23.622
248 4H2W AMP 0.009608 0.40788 23.622
249 4H2V AMP 0.00689 0.40101 23.622
250 5KJW 53C 0.0002632 0.5159 25.1968
251 3HCH RSM 0.02481 0.40848 26.7717
252 1AUA BOG 0.01669 0.41615 27.5591
253 4L4J NAG NAG BMA MAN NAG 0.0009134 0.47715 29.1339
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