Receptor
PDB id Resolution Class Description Source Keywords
6suh 1.26 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN TRANSTHYRETIN IN COMPLEX WITH 3-O METHYLTOLCAPONE, A TOLCAPONE ANALOGUE HOMO SAPIENS AMYLOIDOSIS TETRAMER BINDING PROTEIN TRANSPORT PROTEIN
Ref.: INTERACTIONS OF TOLCAPONE ANALOGUES AS STABILIZERS AMYLOIDOGENIC PROTEIN TRANSTHYRETIN. BIOORG.CHEM. V. 103 04144 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LVE A:201;
B:201;
 Valid;
Valid;
 none;
none;
 submit data
287.267 C15 H13 N O5 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6SUG 1.21 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF TRANSTHYRETIN IN COMPLEX WITH 3-DEOXYTO TOLCAPONE ANALOGUE HOMO SAPIENS AMYLOIDOSIS TETRAMER BINDING PROTEIN TRANSPORT PROTEIN
Ref.: INTERACTIONS OF TOLCAPONE ANALOGUES AS STABILIZERS AMYLOIDOGENIC PROTEIN TRANSTHYRETIN. BIOORG.CHEM. V. 103 04144 2020
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4PWI - ROA C18 H16 O8 c1cc(c(cc1....
2 6IMY - AJU C17 H24 O8 c1cc2c(cc1....
3 4PWF - PWF C18 H18 O4 COc1cc(ccc....
4 6R66 - JTN C16 H11 Cl2 F O2 c1cc(c(cc1....
5 4PWK - PWK C20 H26 O4 C[C@H](Cc1....
6 6R67 - JTE C17 H17 F O2 Cc1cc(cc(c....
7 4Y9F - MKT C23 H24 O6 CC(=CCc1c(....
8 6SUG - LVB C14 H11 N O4 Cc1ccc(cc1....
9 6SUH - LVE C15 H13 N O5 Cc1ccc(cc1....
10 4PWJ - 30Z C18 H22 O4 C[C@@H](Cc....
11 4Y9C - MKS C24 H26 O6 CC(=CCc1c(....
12 4Y9G - MKU C24 H26 O6 CC(=CCc1c2....
13 4N86 - GBJ C20 H20 O4 CC1(C=Cc2c....
14 4PWG - 0XR C11 H12 O4 CCOC(=O)/C....
70% Homology Family (176)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 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 6TI9 - ND5 C10 H9 Br2 N O4 c1c(cc(c(c....
6 4HJU - 16L C19 H19 N O2 Cc1cc(cc(c....
7 2FLM - 6CA C32 H31 N O6 c1ccc(c(c1....
8 5AKV - G7G C21 H18 O11 c1cc(ccc1C....
9 3IMU - IW4 C14 H12 Br2 N2 c1cc(cc(c1....
10 4ABU ic50 = 0.52 uM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
11 2G5U Kd = 3.2 nM PCQ C12 H6 Cl4 O2 c1c(cc(c(c....
12 4DER Kd = 0.49 uM AGI C15 H10 O5 c1cc(ccc1C....
13 3CN3 - LJ4 C12 H8 Br2 O2 c1ccc(cc1)....
14 5L4M Kd = 4.6 uM SBK C7 H4 Cl3 N O3 c1c(c(nc(c....
15 1THA - T33 C15 H13 I2 N O4 c1cc(c(cc1....
16 6GRP Kd = 3.34 uM F4Z C5 H2 Cl3 N O c1c(c(nc(c....
17 5AKS - R3X C20 H20 O9 c1cc(ccc1/....
18 3NEE - B72 C20 H24 O4 Cc1cc(cc(c....
19 3GS7 - 8BD C11 H13 N O4 COc1ccccc1....
20 4HIQ Kd = 6.2 nM 16V C15 H17 F N2 O3 Cc1c(c(n[n....
21 3IMR - IW1 C14 H8 Br2 Cl2 O c1cc(c(c(c....
22 3KGU Kd = 1.2 uM GEN C15 H10 O5 c1cc(ccc1C....
23 3ESP - DZ3 C15 H13 Br2 N O3 Cc1cc(cc(c....
24 1DVU - DBF C14 H8 O5 c1cc2c3ccc....
25 3TCT Kd = 3 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
26 5E23 - L32 C15 H9 Br2 N O3 c1cc-2c(cc....
27 4QYA - LU2 C15 H10 O6 c1cc(c(cc1....
28 2FBR - 44C C30 H27 N O6 c1ccc(c(c1....
29 2F7I - 26C C13 H8 F2 O2 c1cc(c(c(c....
30 4HIS Kd = 8.1 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
31 5AKT - R4G C20 H20 O9 c1cc(ccc1/....
32 5L4J Kd = 52 uM 6JD C12 H10 O4 S c1cc(ccc1O....
33 5CR1 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
34 4PM1 - ESZ C18 H23 Br O2 C[C@]12CC[....
35 1DVX - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
36 1DVT - FLP C15 H13 F O2 C[C@@H](c1....
37 3IMS - IW2 C14 H10 Br2 Cl2 O c1cc(c(c(c....
38 3FC8 ic50 = 4.1 uM IFA C17 H14 F2 I N O4 COC(=O)CCN....
39 5EZP - IPJ C15 H12 O2 c1ccc(cc1)....
40 3D2T Kd = 75 nM 1FL C13 H8 F2 O3 c1cc(c(cc1....
41 4D7B Kd = 21 nM TCW C14 H11 N O5 Cc1ccc(cc1....
42 6TXV Kd = 3.1 uM TCW C14 H11 N O5 Cc1ccc(cc1....
43 3KGT Kd = 3.1 uM GEN C15 H10 O5 c1cc(ccc1C....
44 3CFT Kd = 64 uM 5NS C10 H9 N O3 S c1cc2c(ccc....
45 1ETA - T44 C15 H11 I4 N O4 c1c(cc(c(c....
46 4TQH - ES8 C15 H11 N O3 c1ccc2c(c1....
47 1THC - FL9 C15 H8 Br2 O6 c1c(cc2c(c....
48 5IHH Kd = 390 nM 6B5 C16 H12 O6 COc1cc(c2c....
49 4FI7 - 0UA C14 H7 Cl2 F N2 O4 S c1cc(cc(c1....
50 2QGE - MR6 C15 H13 N O Cc1cc(cc(c....
51 3IPE ic50 = 0.15 uM JZE C33 H30 Cl4 N2 O6 c1ccc(c(c1....
52 1Z7J - T4A C14 H8 I4 O4 c1c(cc(c(c....
53 4I89 - 1FL C13 H8 F2 O3 c1cc(c(cc1....
54 2B15 - DNF C6 H4 N2 O5 c1cc(c(cc1....
55 3CN1 - LJ2 C14 H10 Br2 O c1ccc(cc1)....
56 6GR7 Kd = 3.19 uM F52 C8 H5 Cl3 O3 c1c(c(cc(c....
57 1DVZ Kd = 78 nM OFL C14 H10 F3 N O2 c1ccc(c(c1....
58 2B9A - FBC C13 H8 F2 O2 c1cc(ccc1c....
59 3NEO - G24 C24 H24 O4 Cc1cc(cc(c....
60 1TT6 - DES C18 H20 O2 CC/C(=C(/C....
61 5TZL - IIH C13 H6 Cl I2 N O2 c1cc2c(c(c....
62 4TQI - 6BD C17 H15 N O3 C[C@@H](CO....
63 3NG5 - KDH C22 H18 O11 c1c(cc(c(c....
64 3CN2 - LJ3 C12 H8 Br2 O c1ccc(cc1)....
65 4FI8 - 0UC C14 H6 Br Cl2 F N2 O4 S c1cc(c(cc1....
66 1ETB - T44 C15 H11 I4 N O4 c1c(cc(c(c....
67 4WNJ - QUE C15 H10 O7 c1cc(c(cc1....
68 5AL0 - R3S C14 H12 O6 S c1cc(ccc1/....
69 3CFN Kd = 4.3 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
70 1TLM - MIL C12 H9 N3 O CC1=C(C=C(....
71 2QGD - MR5 C13 H7 Br2 N O2 c1ccc2c(c1....
72 5L4I Kd = 0.26 uM 6J3 C13 H11 Cl N2 O2 Cc1c(cccc1....
73 4WNS - 3RL C16 H16 O3 COc1cc(cc(....
74 4YDN - 4B8 C14 H8 Cl2 N2 O3 c1cc(ccc1c....
75 3ESO - DZ2 C13 H7 Br2 Cl2 N O2 c1cc(c(cc1....
76 3GLZ - 1BD C11 H10 F3 N O3 c1ccc(c(c1....
77 2G9K - NE1 C12 H5 Cl5 O c1cc(c(c(c....
78 4TQ8 - 7BD C16 H13 N O3 c1ccc2c(c1....
79 4PME - CUR C21 H20 O6 COc1cc(ccc....
80 3NEX - G24 C24 H24 O4 Cc1cc(cc(c....
81 3GS4 - 7BD C16 H13 N O3 c1ccc2c(c1....
82 3IPB ic50 = 0.2 uM JZD C37 H38 Cl4 N2 O6 c1ccc(c(c1....
83 1F86 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
84 5E4O - L57 C15 H11 Cl2 N O3 c1ccc(cc1)....
85 1TYR Kd = 0.1 uM 9CR C20 H28 O2 CC1=C(C(CC....
86 1DVY - BPD C21 H12 F3 N O5 c1cc(cc(c1....
87 5HJG Kd = 20 nM XDI C15 H12 Br4 O2 CC(C)(c1cc....
88 4AC2 - 43F C14 H11 Cl3 O2 COc1cc(ccc....
89 6XTK Kd = 0.029 uM TCW C14 H11 N O5 Cc1ccc(cc1....
90 4DEU Kd = 2.29 uM NAR C15 H12 O5 c1cc(ccc1[....
91 4HJT - 18A C19 H21 N O2 CCC(=O)Nc1....
92 4QXV - LU2 C15 H10 O6 c1cc(c(cc1....
93 1BM7 Kd = 30 nM FLF C14 H10 F3 N O2 c1ccc(c(c1....
94 4L1S - 1W4 C25 H24 F N O2 S Cc1cc(cc(c....
95 5A6I Kd = 56 nM TCW C14 H11 N O5 Cc1ccc(cc1....
96 5L4F Kd = 1.3 uM 6J1 C7 H6 N2 O5 Cc1cc(c(c(....
97 4TQP - 48R C18 H18 N2 O4 S C[C@H](CON....
98 1U21 Kd = 5 nM P2C C13 H9 Cl2 N O5 c1ccc(c(c1....
99 2QGC - MR4 C15 H13 N O2 Cc1cc(cc(c....
100 2B77 - 3CA C13 H8 Cl2 O3 c1cc(c(cc1....
101 1E4H Kd = 3.9 nM PBR C6 H Br5 O c1(c(c(c(c....
102 3CN4 - LJ5 C13 H9 Br2 N O2 c1ccc(cc1)....
103 5JIQ - 27M C13 H10 O5 c1cc(c(cc1....
104 4KY2 - 1W3 C20 H18 O4 Cc1cc(cc(c....
105 3IMV - IW5 C14 H12 Br2 N2 c1cc(ccc1/....
106 6TXW Kd = 0.11 uM TCW C14 H11 N O5 Cc1ccc(cc1....
107 2GAB - NE2 C12 H6 Cl4 O c1cc(c(cc1....
108 3CN0 - LJ1 C16 H16 O Cc1cc(cc(c....
109 3GS0 - 6BD C17 H15 N O3 C[C@@H](CO....
110 5E4A - 5JW C15 H9 Cl2 N O3 c1cc-2c(cc....
111 4FI6 - 0U7 C14 H7 Cl2 F N2 O3 S c1cc(cc(c1....
112 3M1O - CJZ C13 H9 Cl2 N O3 c1ccc(c(c1....
113 4L1T - 1WZ C19 H21 N O3 Cc1cc(cc(c....
114 3FCB ic50 = 4.9 uM IFB C16 H12 F2 I N O4 c1cc(c(cc1....
115 5EN3 Kd = 620 nM 7LU C15 H9 Cl O5 c1cc(c(cc1....
116 2ROX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
117 4DET Kd = 2.1 uM KMP C15 H10 O6 c1cc(ccc1C....
118 4HJS Ki = 1.2 uM 18J C18 H21 N O3 S CCS(=O)(=O....
119 4I85 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
120 1E5A Kd = 23 nM TBP C6 H3 Br3 O c1c(cc(c(c....
121 5BOJ Kd = 100 nM 4TX C15 H22 O3 Cc1ccc(c(c....
122 7ACU ic50 = 4.3 uM R75 C17 H12 Br2 O3 CCc1c(c2cc....
123 3IMW - IW6 C16 H15 Br2 N O2 COc1cccc(c....
124 4WO0 - AGI C15 H10 O5 c1cc(ccc1C....
125 1TZ8 - DES C18 H20 O2 CC/C(=C(/C....
126 4ABW - 42M C14 H14 N2 O7 COc1cc(ccc....
127 6R6I - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
128 2F8I - 205 C14 H7 Cl2 N O3 c1cc(c(c(c....
129 5AL8 - D75 C21 H18 O10 c1cc(ccc1C....
130 3CFQ - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
131 1DVS - STL C14 H12 O3 c1cc(ccc1C....
132 5AYT Ki = 0.17 uM L6Y C19 H11 N O4 c1ccc(cc1)....
133 3IMT - IW3 C14 H11 Br2 N O c1cc(ccc1/....
134 2ROY - P28 C17 H15 N3 O9 CC(=O)N[C@....
135 4YDM - 4AJ C14 H8 Cl2 N2 O3 c1cc(cc(c1....
136 4PMF - CUR C21 H20 O6 COc1cc(ccc....
137 3ESN - DZ1 C15 H13 Br2 N O2 Cc1cccc(c1....
138 3B56 - DIU C7 H4 I2 O3 c1c(cc(c(c....
139 4Y9B - MKS C24 H26 O6 CC(=CCc1c(....
140 1Y1D - FHI C13 H7 F2 I O3 c1cc(c(cc1....
141 4QRF - QAP C17 H16 O4 c1ccc(cc1)....
142 6R68 - JTK C15 H11 Cl2 F O2 C[C@H](c1c....
143 4DES Kd = 1.4 uM 57D C15 H10 O4 c1ccc(cc1)....
144 4I87 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
145 4N87 - GBJ C20 H20 O4 CC1(C=Cc2c....
146 4PWH - PWH C14 H16 O4 CC(=CCOC(=....
147 2B14 - DNF C6 H4 N2 O5 c1cc(c(cc1....
148 4ABQ - 4V2 C8 H6 N2 O2 S c1cc(cc(c1....
149 3NES - B72 C20 H24 O4 Cc1cc(cc(c....
150 4DEW Kd = 0.1 uM LU2 C15 H10 O6 c1cc(c(cc1....
151 4Y9E - MKT C23 H24 O6 CC(=CCc1c(....
152 6GNR Kd = 3.61 uM 6J3 C13 H11 Cl N2 O2 Cc1c(cccc1....
153 1SN5 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
154 1SN0 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
155 6GNM Kd = 54.61 uM 27M C13 H10 O5 c1cc(c(cc1....
156 6GOO Kd = 2.16 uM 8PF C8 H F15 O2 C(=O)(C(C(....
157 6GNP Kd = 28.41 uM F4Z C5 H2 Cl3 N O c1c(c(nc(c....
158 6GNW Kd = 10.2 uM F52 C8 H5 Cl3 O3 c1c(c(cc(c....
159 6GON Kd = 2.16 uM 8PF C8 H F15 O2 C(=O)(C(C(....
160 4PWI - ROA C18 H16 O8 c1cc(c(cc1....
161 6IMY - AJU C17 H24 O8 c1cc2c(cc1....
162 4PWF - PWF C18 H18 O4 COc1cc(ccc....
163 6R66 - JTN C16 H11 Cl2 F O2 c1cc(c(cc1....
164 4PWK - PWK C20 H26 O4 C[C@H](Cc1....
165 6R67 - JTE C17 H17 F O2 Cc1cc(cc(c....
166 4Y9F - MKT C23 H24 O6 CC(=CCc1c(....
167 6SUG - LVB C14 H11 N O4 Cc1ccc(cc1....
168 6SUH - LVE C15 H13 N O5 Cc1ccc(cc1....
169 4PWJ - 30Z C18 H22 O4 C[C@@H](Cc....
170 4Y9C - MKS C24 H26 O6 CC(=CCc1c(....
171 4Y9G - MKU C24 H26 O6 CC(=CCc1c2....
172 4N86 - GBJ C20 H20 O4 CC1(C=Cc2c....
173 4PWG - 0XR C11 H12 O4 CCOC(=O)/C....
174 1KGJ - FL8 C16 H10 Br2 O4 CC1=C(Oc2c....
175 1KGI - T4A C14 H8 I4 O4 c1c(cc(c(c....
176 1IE4 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
50% Homology Family (177)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 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 6TI9 - ND5 C10 H9 Br2 N O4 c1c(cc(c(c....
6 4HJU - 16L C19 H19 N O2 Cc1cc(cc(c....
7 2FLM - 6CA C32 H31 N O6 c1ccc(c(c1....
8 5AKV - G7G C21 H18 O11 c1cc(ccc1C....
9 3IMU - IW4 C14 H12 Br2 N2 c1cc(cc(c1....
10 4ABU ic50 = 0.52 uM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
11 2G5U Kd = 3.2 nM PCQ C12 H6 Cl4 O2 c1c(cc(c(c....
12 4DER Kd = 0.49 uM AGI C15 H10 O5 c1cc(ccc1C....
13 3CN3 - LJ4 C12 H8 Br2 O2 c1ccc(cc1)....
14 5L4M Kd = 4.6 uM SBK C7 H4 Cl3 N O3 c1c(c(nc(c....
15 1THA - T33 C15 H13 I2 N O4 c1cc(c(cc1....
16 6GRP Kd = 3.34 uM F4Z C5 H2 Cl3 N O c1c(c(nc(c....
17 5AKS - R3X C20 H20 O9 c1cc(ccc1/....
18 3NEE - B72 C20 H24 O4 Cc1cc(cc(c....
19 3GS7 - 8BD C11 H13 N O4 COc1ccccc1....
20 4HIQ Kd = 6.2 nM 16V C15 H17 F N2 O3 Cc1c(c(n[n....
21 3IMR - IW1 C14 H8 Br2 Cl2 O c1cc(c(c(c....
22 3KGU Kd = 1.2 uM GEN C15 H10 O5 c1cc(ccc1C....
23 3ESP - DZ3 C15 H13 Br2 N O3 Cc1cc(cc(c....
24 1DVU - DBF C14 H8 O5 c1cc2c3ccc....
25 3TCT Kd = 3 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
26 5E23 - L32 C15 H9 Br2 N O3 c1cc-2c(cc....
27 4QYA - LU2 C15 H10 O6 c1cc(c(cc1....
28 2FBR - 44C C30 H27 N O6 c1ccc(c(c1....
29 2F7I - 26C C13 H8 F2 O2 c1cc(c(c(c....
30 4HIS Kd = 8.1 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
31 5AKT - R4G C20 H20 O9 c1cc(ccc1/....
32 5L4J Kd = 52 uM 6JD C12 H10 O4 S c1cc(ccc1O....
33 5CR1 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
34 4PM1 - ESZ C18 H23 Br O2 C[C@]12CC[....
35 1DVX - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
36 1DVT - FLP C15 H13 F O2 C[C@@H](c1....
37 3IMS - IW2 C14 H10 Br2 Cl2 O c1cc(c(c(c....
38 3FC8 ic50 = 4.1 uM IFA C17 H14 F2 I N O4 COC(=O)CCN....
39 5EZP - IPJ C15 H12 O2 c1ccc(cc1)....
40 3D2T Kd = 75 nM 1FL C13 H8 F2 O3 c1cc(c(cc1....
41 4D7B Kd = 21 nM TCW C14 H11 N O5 Cc1ccc(cc1....
42 6TXV Kd = 3.1 uM TCW C14 H11 N O5 Cc1ccc(cc1....
43 3KGT Kd = 3.1 uM GEN C15 H10 O5 c1cc(ccc1C....
44 3CFT Kd = 64 uM 5NS C10 H9 N O3 S c1cc2c(ccc....
45 1ETA - T44 C15 H11 I4 N O4 c1c(cc(c(c....
46 4TQH - ES8 C15 H11 N O3 c1ccc2c(c1....
47 1THC - FL9 C15 H8 Br2 O6 c1c(cc2c(c....
48 5IHH Kd = 390 nM 6B5 C16 H12 O6 COc1cc(c2c....
49 4FI7 - 0UA C14 H7 Cl2 F N2 O4 S c1cc(cc(c1....
50 2QGE - MR6 C15 H13 N O Cc1cc(cc(c....
51 3IPE ic50 = 0.15 uM JZE C33 H30 Cl4 N2 O6 c1ccc(c(c1....
52 1Z7J - T4A C14 H8 I4 O4 c1c(cc(c(c....
53 4I89 - 1FL C13 H8 F2 O3 c1cc(c(cc1....
54 2B15 - DNF C6 H4 N2 O5 c1cc(c(cc1....
55 3CN1 - LJ2 C14 H10 Br2 O c1ccc(cc1)....
56 6GR7 Kd = 3.19 uM F52 C8 H5 Cl3 O3 c1c(c(cc(c....
57 1DVZ Kd = 78 nM OFL C14 H10 F3 N O2 c1ccc(c(c1....
58 2B9A - FBC C13 H8 F2 O2 c1cc(ccc1c....
59 3NEO - G24 C24 H24 O4 Cc1cc(cc(c....
60 1TT6 - DES C18 H20 O2 CC/C(=C(/C....
61 5TZL - IIH C13 H6 Cl I2 N O2 c1cc2c(c(c....
62 4TQI - 6BD C17 H15 N O3 C[C@@H](CO....
63 3NG5 - KDH C22 H18 O11 c1c(cc(c(c....
64 3CN2 - LJ3 C12 H8 Br2 O c1ccc(cc1)....
65 4FI8 - 0UC C14 H6 Br Cl2 F N2 O4 S c1cc(c(cc1....
66 1ETB - T44 C15 H11 I4 N O4 c1c(cc(c(c....
67 4WNJ - QUE C15 H10 O7 c1cc(c(cc1....
68 5AL0 - R3S C14 H12 O6 S c1cc(ccc1/....
69 3CFN Kd = 4.3 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
70 1TLM - MIL C12 H9 N3 O CC1=C(C=C(....
71 2QGD - MR5 C13 H7 Br2 N O2 c1ccc2c(c1....
72 5L4I Kd = 0.26 uM 6J3 C13 H11 Cl N2 O2 Cc1c(cccc1....
73 4WNS - 3RL C16 H16 O3 COc1cc(cc(....
74 4YDN - 4B8 C14 H8 Cl2 N2 O3 c1cc(ccc1c....
75 3ESO - DZ2 C13 H7 Br2 Cl2 N O2 c1cc(c(cc1....
76 3GLZ - 1BD C11 H10 F3 N O3 c1ccc(c(c1....
77 2G9K - NE1 C12 H5 Cl5 O c1cc(c(c(c....
78 4TQ8 - 7BD C16 H13 N O3 c1ccc2c(c1....
79 4PME - CUR C21 H20 O6 COc1cc(ccc....
80 3NEX - G24 C24 H24 O4 Cc1cc(cc(c....
81 3GS4 - 7BD C16 H13 N O3 c1ccc2c(c1....
82 3IPB ic50 = 0.2 uM JZD C37 H38 Cl4 N2 O6 c1ccc(c(c1....
83 1F86 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
84 5E4O - L57 C15 H11 Cl2 N O3 c1ccc(cc1)....
85 1TYR Kd = 0.1 uM 9CR C20 H28 O2 CC1=C(C(CC....
86 1DVY - BPD C21 H12 F3 N O5 c1cc(cc(c1....
87 5HJG Kd = 20 nM XDI C15 H12 Br4 O2 CC(C)(c1cc....
88 4AC2 - 43F C14 H11 Cl3 O2 COc1cc(ccc....
89 6XTK Kd = 0.029 uM TCW C14 H11 N O5 Cc1ccc(cc1....
90 4DEU Kd = 2.29 uM NAR C15 H12 O5 c1cc(ccc1[....
91 4HJT - 18A C19 H21 N O2 CCC(=O)Nc1....
92 4QXV - LU2 C15 H10 O6 c1cc(c(cc1....
93 1BM7 Kd = 30 nM FLF C14 H10 F3 N O2 c1ccc(c(c1....
94 4L1S - 1W4 C25 H24 F N O2 S Cc1cc(cc(c....
95 5A6I Kd = 56 nM TCW C14 H11 N O5 Cc1ccc(cc1....
96 5L4F Kd = 1.3 uM 6J1 C7 H6 N2 O5 Cc1cc(c(c(....
97 4TQP - 48R C18 H18 N2 O4 S C[C@H](CON....
98 1U21 Kd = 5 nM P2C C13 H9 Cl2 N O5 c1ccc(c(c1....
99 2QGC - MR4 C15 H13 N O2 Cc1cc(cc(c....
100 2B77 - 3CA C13 H8 Cl2 O3 c1cc(c(cc1....
101 1E4H Kd = 3.9 nM PBR C6 H Br5 O c1(c(c(c(c....
102 3CN4 - LJ5 C13 H9 Br2 N O2 c1ccc(cc1)....
103 5JIQ - 27M C13 H10 O5 c1cc(c(cc1....
104 4KY2 - 1W3 C20 H18 O4 Cc1cc(cc(c....
105 3IMV - IW5 C14 H12 Br2 N2 c1cc(ccc1/....
106 6TXW Kd = 0.11 uM TCW C14 H11 N O5 Cc1ccc(cc1....
107 2GAB - NE2 C12 H6 Cl4 O c1cc(c(cc1....
108 3CN0 - LJ1 C16 H16 O Cc1cc(cc(c....
109 3GS0 - 6BD C17 H15 N O3 C[C@@H](CO....
110 5E4A - 5JW C15 H9 Cl2 N O3 c1cc-2c(cc....
111 4FI6 - 0U7 C14 H7 Cl2 F N2 O3 S c1cc(cc(c1....
112 3M1O - CJZ C13 H9 Cl2 N O3 c1ccc(c(c1....
113 4L1T - 1WZ C19 H21 N O3 Cc1cc(cc(c....
114 3FCB ic50 = 4.9 uM IFB C16 H12 F2 I N O4 c1cc(c(cc1....
115 5EN3 Kd = 620 nM 7LU C15 H9 Cl O5 c1cc(c(cc1....
116 2ROX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
117 4DET Kd = 2.1 uM KMP C15 H10 O6 c1cc(ccc1C....
118 4HJS Ki = 1.2 uM 18J C18 H21 N O3 S CCS(=O)(=O....
119 4I85 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
120 1E5A Kd = 23 nM TBP C6 H3 Br3 O c1c(cc(c(c....
121 5BOJ Kd = 100 nM 4TX C15 H22 O3 Cc1ccc(c(c....
122 7ACU ic50 = 4.3 uM R75 C17 H12 Br2 O3 CCc1c(c2cc....
123 3IMW - IW6 C16 H15 Br2 N O2 COc1cccc(c....
124 4WO0 - AGI C15 H10 O5 c1cc(ccc1C....
125 1TZ8 - DES C18 H20 O2 CC/C(=C(/C....
126 4ABW - 42M C14 H14 N2 O7 COc1cc(ccc....
127 6R6I - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
128 2F8I - 205 C14 H7 Cl2 N O3 c1cc(c(c(c....
129 5AL8 - D75 C21 H18 O10 c1cc(ccc1C....
130 3CFQ - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
131 1DVS - STL C14 H12 O3 c1cc(ccc1C....
132 5AYT Ki = 0.17 uM L6Y C19 H11 N O4 c1ccc(cc1)....
133 3IMT - IW3 C14 H11 Br2 N O c1cc(ccc1/....
134 2ROY - P28 C17 H15 N3 O9 CC(=O)N[C@....
135 4YDM - 4AJ C14 H8 Cl2 N2 O3 c1cc(cc(c1....
136 4PMF - CUR C21 H20 O6 COc1cc(ccc....
137 3ESN - DZ1 C15 H13 Br2 N O2 Cc1cccc(c1....
138 3B56 - DIU C7 H4 I2 O3 c1c(cc(c(c....
139 4Y9B - MKS C24 H26 O6 CC(=CCc1c(....
140 1Y1D - FHI C13 H7 F2 I O3 c1cc(c(cc1....
141 4QRF - QAP C17 H16 O4 c1ccc(cc1)....
142 6R68 - JTK C15 H11 Cl2 F O2 C[C@H](c1c....
143 4DES Kd = 1.4 uM 57D C15 H10 O4 c1ccc(cc1)....
144 4I87 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
145 4N87 - GBJ C20 H20 O4 CC1(C=Cc2c....
146 4PWH - PWH C14 H16 O4 CC(=CCOC(=....
147 2B14 - DNF C6 H4 N2 O5 c1cc(c(cc1....
148 4ABQ - 4V2 C8 H6 N2 O2 S c1cc(cc(c1....
149 3NES - B72 C20 H24 O4 Cc1cc(cc(c....
150 4DEW Kd = 0.1 uM LU2 C15 H10 O6 c1cc(c(cc1....
151 4Y9E - MKT C23 H24 O6 CC(=CCc1c(....
152 6GNO Kd = 0.18 uM XDI C15 H12 Br4 O2 CC(C)(c1cc....
153 6GNR Kd = 3.61 uM 6J3 C13 H11 Cl N2 O2 Cc1c(cccc1....
154 1SN5 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
155 1SN0 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
156 6GNM Kd = 54.61 uM 27M C13 H10 O5 c1cc(c(cc1....
157 6GOO Kd = 2.16 uM 8PF C8 H F15 O2 C(=O)(C(C(....
158 6GNP Kd = 28.41 uM F4Z C5 H2 Cl3 N O c1c(c(nc(c....
159 6GNW Kd = 10.2 uM F52 C8 H5 Cl3 O3 c1c(c(cc(c....
160 6GON Kd = 2.16 uM 8PF C8 H F15 O2 C(=O)(C(C(....
161 4PWI - ROA C18 H16 O8 c1cc(c(cc1....
162 6IMY - AJU C17 H24 O8 c1cc2c(cc1....
163 4PWF - PWF C18 H18 O4 COc1cc(ccc....
164 6R66 - JTN C16 H11 Cl2 F O2 c1cc(c(cc1....
165 4PWK - PWK C20 H26 O4 C[C@H](Cc1....
166 6R67 - JTE C17 H17 F O2 Cc1cc(cc(c....
167 4Y9F - MKT C23 H24 O6 CC(=CCc1c(....
168 6SUG - LVB C14 H11 N O4 Cc1ccc(cc1....
169 6SUH - LVE C15 H13 N O5 Cc1ccc(cc1....
170 4PWJ - 30Z C18 H22 O4 C[C@@H](Cc....
171 4Y9C - MKS C24 H26 O6 CC(=CCc1c(....
172 4Y9G - MKU C24 H26 O6 CC(=CCc1c2....
173 4N86 - GBJ C20 H20 O4 CC1(C=Cc2c....
174 4PWG - 0XR C11 H12 O4 CCOC(=O)/C....
175 1KGJ - FL8 C16 H10 Br2 O4 CC1=C(Oc2c....
176 1KGI - T4A C14 H8 I4 O4 c1c(cc(c(c....
177 1IE4 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LVE; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 LVE 1 1
2 TCW 0.62963 0.895833
3 LVB 0.526316 0.891304
Similar Ligands (3D)
Ligand no: 1; Ligand: LVE; Similar ligands found: 111
No: Ligand Similarity coefficient
1 P1Y 0.9229
2 TOP 0.9203
3 ON1 0.9192
4 4P8 0.9163
5 X8I 0.9152
6 HZ8 0.9120
7 QC1 0.9101
8 2J6 0.9067
9 M77 0.9052
10 BFS 0.9014
11 TQ4 0.8998
12 C3G 0.8996
13 AEY 0.8993
14 E6Q 0.8990
15 LRT 0.8972
16 2H4 0.8965
17 FE5 0.8954
18 4JV 0.8938
19 738 0.8936
20 YEX 0.8923
21 X8E 0.8919
22 5PK 0.8906
23 TQ1 0.8902
24 21E 0.8900
25 FYJ 0.8896
26 FVV 0.8890
27 G1N 0.8889
28 INI 0.8872
29 FLF 0.8869
30 1JF 0.8864
31 WL3 0.8845
32 3WK 0.8844
33 LI4 0.8844
34 LJ4 0.8835
35 HAJ 0.8824
36 4L2 0.8822
37 XDH 0.8818
38 KS5 0.8818
39 GJW 0.8817
40 3WJ 0.8813
41 IXG 0.8811
42 YJX 0.8807
43 TYP 0.8795
44 D64 0.8794
45 CU5 0.8793
46 HA6 0.8789
47 BK2 0.8788
48 AUE 0.8787
49 ATU 0.8785
50 581 0.8781
51 AX4 0.8775
52 AUG 0.8766
53 AP6 0.8764
54 GEN 0.8761
55 VHD 0.8761
56 5XL 0.8759
57 GI2 0.8759
58 DE7 0.8754
59 C0Y 0.8753
60 5AV 0.8744
61 LZC 0.8741
62 3N3 0.8736
63 NIP 0.8733
64 UO1 0.8730
65 147 0.8727
66 CX5 0.8726
67 68C 0.8723
68 XDI 0.8722
69 E44 0.8714
70 E3Y 0.8713
71 4VT 0.8710
72 ZKW 0.8705
73 PNJ 0.8695
74 YK9 0.8681
75 1GM 0.8676
76 BIE 0.8674
77 FY8 0.8674
78 BL7 0.8672
79 LFK 0.8672
80 5XK 0.8671
81 VGG 0.8668
82 789 0.8667
83 B2L 0.8664
84 5XM 0.8659
85 IXM 0.8651
86 5F7 0.8648
87 7PS 0.8643
88 Q5M 0.8630
89 0QX 0.8622
90 LJ5 0.8620
91 7M9 0.8618
92 555 0.8612
93 EMU 0.8608
94 6WL 0.8604
95 M3F 0.8597
96 697 0.8593
97 LU2 0.8586
98 WCU 0.8583
99 T61 0.8577
100 KTV 0.8577
101 Q2S 0.8565
102 NAR 0.8564
103 5R9 0.8560
104 6DQ 0.8560
105 AB3 0.8554
106 74Z 0.8553
107 8WB 0.8549
108 H4B 0.8541
109 HBI 0.8537
110 Z15 0.8534
111 MQS 0.8524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6SUG; Ligand: LVB; 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: 6sug.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6SUG; Ligand: LVB; 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: 6sug.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6SUG; Ligand: LVB; 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: 6sug.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6SUG; Ligand: LVB; 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: 6sug.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback