Receptor
PDB id Resolution Class Description Source Keywords
3VQ7 1.63 Å EC: 2.7.7.7 HIV-1 IN CORE DOMAIN IN COMPLEX WITH 4-(1H-PYRROL-1-YL)ANILI HUMAN IMMUNODEFICIENCY VIRUS 1 RNASEH DNA BINDING DNA CLEAVAGE DNA INTEGRATION TRANSFERTRANSFERASE INHIBITOR COMPLEX
Ref.: PARALLEL SCREENING OF LOW MOLECULAR WEIGHT FRAGMENT LIBRARIES: DO DIFFERENCES IN METHODOLOGY AFFECT HIT IDENTIFICATION? J BIOMOL SCREEN V. 18 147 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SNU B:304;
A:1004;
 Valid;
Valid;
 none;
none;
 submit data
158.2 C10 H10 N2 c1ccn...
SO4 A:1003;
B:303;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
CD A:1002;
B:302;
A:1001;
B:301;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
112.411 Cd [Cd+2...
GLC FRU C:1;
 Valid;
 none;
 submit data
340.281 n/a O=CC1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4E1N 2 Å EC: 2.7.7.7 CRYSTAL STRUCTURE OF HIV-1 INTEGRASE WITH A NON-CATAYLTIC SI INHIBITOR HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 HIV-1 INTEGRASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: NEW CLASS OF HIV-1 INTEGRASE (IN) INHIBITORS WITH A MODE OF ACTION. J.BIOL.CHEM. V. 287 21189 2012
Members (146)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4CJU - JNS C16 H12 O4 c1ccc(cc1)....
2 6VLM ic50 = 10 uM R2D C17 H11 Cl N2 O2 S c1ccc2c(c1....
3 4CEB Kd = 1080 uM ZSV C32 H35 N2 O8 COc1ccc(cc....
4 3AVG - ALA ASP LYS ILE ASP ASN LEU ASP n/a n/a
5 4CIE - Y7N C24 H26 N2 O5 c1ccc2c(c1....
6 4LH5 ic50 = 0.23 uM LF0 C25 H27 N O4 Cc1c(c(c2c....
7 5OI8 ic50 = 0.21 uM 9VN C24 H31 N O3 S Cc1c(c(c(s....
8 3NFA - CBJ C18 H12 Br N O6 c1cc2c(cc1....
9 3ZSZ - OM2 C22 H27 N2 O5 CC[C@H](C)....
10 4DMN ic50 = 2.3 uM 0L9 C19 H15 Br Cl N O3 Cc1c(c(c2c....
11 3L3V - GLC FRU n/a n/a
12 4CJL - 9PA C20 H30 N2 O5 CC(C)C[C@@....
13 3AVA ic50 = 39.7 uM ALA LEU LYS ILE ASP ASN LEU ASP n/a n/a
14 4CF0 - O5U C28 H34 N2 O7 c1ccc2c(c1....
15 4AHT - Q6T C8 H6 O4 c1cc(c2c(c....
16 4O5B - LF9 C26 H26 Cl N3 O3 Cc1c(c(c(n....
17 4CER - VL4 C27 H32 N2 O7 CN(Cc1cccc....
18 4CFA - WOP C26 H25 N3 O6 CN(Cc1ccc2....
19 4CJT - HLR C7 H6 N2 O c1ccc2c(c1....
20 4CJ3 - E4F C23 H26 N2 O5 c1ccc2c(c1....
21 4CGF - UJ6 C17 H13 N O5 c1ccc2c(c1....
22 4CJF - RVN C17 H11 N O5 c1ccc2c(c1....
23 5KGW - 7SK C24 H27 N O4 CC(C)(C)O[....
24 3ZSW - ZSW C28 H35 N2 O7 CC[C@@H](C....
25 4O55 ic50 = 5.03 uM LF9 C26 H26 Cl N3 O3 Cc1c(c(c(n....
26 4E1N ic50 = 19 nM TQX C26 H28 F N O4 Cc1c(cc(c2....
27 4CEO - G0T C30 H32 N2 O8 CN(Cc1cccc....
28 3NF7 ic50 = 340 uM CIW C17 H12 Cl N O5 c1cc2c(cc1....
29 3AO2 Kd = 0.17 mM AVX C11 H10 Br N3 O2 Cn1c(cc(n1....
30 3ZT4 Kd = 1375 uM ZT2 C18 H12 O5 c1ccc2c(c1....
31 4OVL - 1TD C16 H11 N O3 c1ccc2c(c1....
32 5KRS - 6XI C9 H7 N O2 S c1ccn(c1)c....
33 3AVN - SER HIS LYS ILE ASP ASN LEU ASP n/a n/a
34 4CHY - C5Q C17 H13 N O4 c1ccc2c(c1....
35 3ZSR - O3N C31 H38 N2 O7 C=CCN(Cc1c....
36 4CGI Kd = 752 uM NZL C24 H28 N2 O5 c1ccc2c(c1....
37 3VQE - FMQ C11 H11 F N2 O Cc1c(cnn1c....
38 3AVI - SER LEU LYS ILE ASP ASN MET ASP n/a n/a
39 3VQP - DBJ C9 H10 O3 c1cc(c2c(c....
40 4CK2 - NVU C9 H7 N O3 c1ccc2c(c1....
41 4CJW - CBJ C18 H12 Br N O6 c1cc2c(cc1....
42 3VQ7 - GLC FRU n/a n/a
43 6NCJ ic50 = 0.024 uM KJJ C35 H41 F N2 O4 Cc1c(cc(c2....
44 4CES - NFW C27 H28 N2 O8 CN(Cc1cccc....
45 4CF2 - 3GM C26 H30 N2 O7 c1ccc2c(c1....
46 3AVH - ALA ARG LYS ILE ASP ASN LEU ASP n/a n/a
47 3ZSX - N44 C27 H25 N2 O5 C=CCN(Cc1c....
48 3AVC - SER ASP LYS ILE ASP ASN LEU ASP n/a n/a
49 4O0J ic50 = 13 uM LF8 C27 H30 Cl N O3 Cc1ccc(cc1....
50 3AVM - SER ARG LYS ILE ASP ASN LEU ASP n/a n/a
51 4AHU - ICO C9 H7 N O2 c1ccc2c(c1....
52 5KRT - 6W6 C9 H5 Cl2 N O2 S c1cc(n(c1C....
53 3AVB ic50 = 85.2 uM SER LEU LYS ILE ASP ASN LEU ASP n/a n/a
54 4CJR Kd = 793 uM FYM C27 H28 N2 O7 CN(Cc1cccc....
55 4AHS - AKH C9 H6 O3 c1cc2ccoc2....
56 4CIF - JDX C26 H28 N2 O5 CN(Cc1cccc....
57 3VQ6 - BCK C11 H12 N2 O Cn1c(c(cn1....
58 3ZT0 Kd = 595 nM ZT0 C26 H27 N2 O6 C[NH+](Cc1....
59 3AO5 Kd = 5.9 mM BBY C11 H10 Br N3 O2 Cn1c(cc(n1....
60 4NYF Kd = 49 nM 4BI C22 H22 Cl N O3 Cc1c(c(c2c....
61 4CK3 Kd = 268 uM K1T C19 H28 N2 O5 CC(C)C[C@@....
62 4CEE - B0T C26 H32 N2 O7 CC[C@H](C)....
63 4AH9 - 0MB C13 H16 N4 S c1ccc(cc1)....
64 4TSX Kd = 10.3 uM LF0 C25 H27 N O4 Cc1c(c(c2c....
65 4CJQ Kd = 256 uM VXO C25 H28 N2 O5 CC(C)C[C@@....
66 5OI5 ic50 = 0.19 uM 9VK C24 H31 N O3 S Cc1c(c(c(s....
67 1HYZ ic50 = 380 uM TTO C24 H20 As O2 c1ccc(cc1)....
68 4CF1 - IY7 C27 H32 N2 O7 c1ccc2c(c1....
69 4CE9 - O3N C31 H38 N2 O7 C=CCN(Cc1c....
70 3AO4 Kd = 8.5 mM 833 C11 H11 N3 O2 Cn1c(cc(n1....
71 3ZT2 Kd = 1375 uM ZT2 C18 H12 O5 c1ccc2c(c1....
72 4CFB - OM3 C25 H31 N2 O5 C[N@H+](Cc....
73 3VQD - MOK C11 H9 N O3 Cc1c(c(no1....
74 4CHP - IMV C17 H13 N O5 c1ccc2c(c1....
75 3ZT1 - OM1 C25 H25 N2 O6 COc1ccc(cc....
76 3VQ9 - FBB C7 H5 F N2 S c1cc2c(cc1....
77 3VQC - MPK C11 H11 N O2 Cc1c(c(no1....
78 3ZSV - ZSV C32 H35 N2 O8 COc1ccc(cc....
79 4CJP - 4D2 C21 H24 N2 O5 CC(C)C[C@@....
80 4CGG - K5Q C22 H19 N O7 c1ccc2c(c1....
81 6NUJ - L3D C27 H26 N2 O4 Cc1c(c(c2c....
82 4CFC - 7NV C23 H27 N3 O6 CCCCNC(=O)....
83 4CEF - D0T C29 H30 N2 O7 CN(Cc1cccc....
84 3AO1 Kd = 5.5 mM BZX C7 H6 O3 c1cc2c(cc1....
85 3ZT3 Kd = 1435 uM ZT4 C18 H14 O5 c1ccc2c(c1....
86 4CHO - U2Z C12 H15 N3 O Cc1cc(nn1c....
87 3NF9 ic50 = 290 uM CD9 C17 H12 Cl N O5 c1cc2c(cc1....
88 1HYV ic50 > 5 mM TTA C24 H20 As c1ccc(cc1)....
89 3ZSQ Kd = 10.9 uM O4N C31 H34 N2 O6 CCC[C@@H](....
90 4CGD - 8P3 C16 H13 N O3 c1ccc2c(c1....
91 4CF9 - 5EY C22 H20 O7 c1ccc2c(c1....
92 3AVK - SER LEU LYS ILE ASP ASN GLU ASP n/a n/a
93 4CEC - 2SS C29 H34 N2 O7 C=CCN(Cc1c....
94 4CHQ - CWU C18 H16 O5 c1ccc2c(c1....
95 5HRR - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
96 4CGJ - NZL C24 H28 N2 O5 c1ccc2c(c1....
97 3VQB - FBG C9 H7 F O4 c1c(cc(c2c....
98 4GVM ic50 = 1.49 uM LF2 C22 H21 Br Cl N O3 Cc1c(c(c2c....
99 3VQQ - BTE C6 H5 N3 S c1cc(c2c(c....
100 3AVJ - ALA LEU LYS ILE ASP ASN MET ASP n/a n/a
101 4CFD - S8Y C23 H27 N3 O6 CC(C)(C)NC....
102 4JLH ic50 = 15.6 uM 0L9 C19 H15 Br Cl N O3 Cc1c(c(c2c....
103 4CJK - H39 C21 H26 N2 O5 CC(C)C[C@@....
104 4CF8 - V7H C28 H28 N2 O7 c1ccc(cc1)....
105 4CK1 - OM1 C25 H25 N2 O6 COc1ccc(cc....
106 4CHN - ONZ C10 H9 N O5 c1cc(c2c(c....
107 4OJR - 2SQ C26 H28 F N O5 Cc1c(cc(c2....
108 4ID1 - LF0 C25 H27 N O4 Cc1c(c(c2c....
109 6UM8 Ki = 0.17 uM QCG C29 H30 F N3 O4 Cc1c(cc(c2....
110 3VQ8 - BCU C10 H12 O2 c1ccc2c(c1....
111 6LMI - EJ9 C32 H39 N O6 S Cc1ccc(cc1....
112 3OVN Kd = 2.8 mM MPV C8 H9 N3 S Cn1c(cc(n1....
113 3VQ4 - 0NX C10 H9 N O2 c1ccc(cc1)....
114 4CHZ - H75 C13 H13 Br N2 O c1cc(ccc1N....
115 1QS4 ic50 = 2.3 uM 100 C12 H8 Cl N5 O2 c1cc2c(cc1....
116 4CIG Kd = 214 uM X0P C30 H30 N2 O5 CN(Cc1cccc....
117 6EB1 ic50 = 4.65 uM J3M C30 H29 N O4 CC(C)(C)O[....
118 5HRS - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
119 3AV9 ic50 = 435 uM SER ALA LYS ILE ASP ASN LEU ASP n/a n/a
120 4CED - 9NS C29 H30 N2 O8 C=CCN(Cc1c....
121 4CEZ - O3N C31 H38 N2 O7 C=CCN(Cc1c....
122 4AHR - I2E C10 H10 O4 c1cc2c(cc1....
123 3ZSO Kd = 7.6 uM O2N C35 H34 N2 O7 COc1ccc(cc....
124 5HRP - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
125 3AO3 - BMC C12 H10 N2 O4 Cn1c(cc(n1....
126 5OI2 ic50 = 0.17 uM 9VN C24 H31 N O3 S Cc1c(c(c(s....
127 4CJ4 Kd = 432 uM S3G C21 H24 N2 O5 CC(C)C[C@@....
128 4CJS - L0Y C26 H32 N2 O5 CN(Cc1cccc....
129 3ZCM Kd = 519 uM PX3 C28 H28 N2 O6 COc1ccc(cc....
130 3NF6 ic50 = 295 uM IMV C17 H13 N O5 c1ccc2c(c1....
131 4CEA - ZSW C28 H35 N2 O7 CC[C@@H](C....
132 4CJE - Q31 C20 H25 N3 O5 CC(C)C[C@@....
133 4CJ5 Kd = 200 uM 4VW C22 H26 N2 O5 CC(C)C[C@@....
134 3AVL ic50 = 65.8 uM ALA THR LYS ILE ASP ASN LEU ASP n/a n/a
135 4CGH - LOZ C22 H24 N2 O5 c1ccc2c(c1....
136 6LMQ - 940 C31 H38 N2 O6 S Cc1ccc(cc1....
137 3NF8 - CDQ C18 H14 Cl N O5 c1cc2c(cc1....
138 3VQA - MWP C8 H7 N O2 S c1cc2c(cc1....
139 6EB2 ic50 = 0.48 uM J3P C34 H33 N3 O4 CC(C)(C)O[....
140 4CJV - IV2 C8 H7 Cl N2 S Cc1c(ccc2c....
141 3AVF ic50 = 295 uM ASP LEU LYS ILE ASP ASN LEU ASP n/a n/a
142 5OIA ic50 = 0.17 uM 9VK C24 H31 N O3 S Cc1c(c(c(s....
143 3ZSY - OM3 C25 H31 N2 O5 C[N@H+](Cc....
144 4CEQ - QCH C29 H36 N2 O7 CN(Cc1cccc....
145 3VQ5 - MMJ C12 H14 N2 S Cc1c(sc(n1....
146 4AHV - Z5P C10 H11 N3 c1ccc(c(c1....
70% Homology Family (148)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4CJU - JNS C16 H12 O4 c1ccc(cc1)....
2 6VLM ic50 = 10 uM R2D C17 H11 Cl N2 O2 S c1ccc2c(c1....
3 4CEB Kd = 1080 uM ZSV C32 H35 N2 O8 COc1ccc(cc....
4 3AVG - ALA ASP LYS ILE ASP ASN LEU ASP n/a n/a
5 4CIE - Y7N C24 H26 N2 O5 c1ccc2c(c1....
6 4LH5 ic50 = 0.23 uM LF0 C25 H27 N O4 Cc1c(c(c2c....
7 5OI8 ic50 = 0.21 uM 9VN C24 H31 N O3 S Cc1c(c(c(s....
8 3NFA - CBJ C18 H12 Br N O6 c1cc2c(cc1....
9 3ZSZ - OM2 C22 H27 N2 O5 CC[C@H](C)....
10 4DMN ic50 = 2.3 uM 0L9 C19 H15 Br Cl N O3 Cc1c(c(c2c....
11 3L3V - GLC FRU n/a n/a
12 4CJL - 9PA C20 H30 N2 O5 CC(C)C[C@@....
13 3AVA ic50 = 39.7 uM ALA LEU LYS ILE ASP ASN LEU ASP n/a n/a
14 4CF0 - O5U C28 H34 N2 O7 c1ccc2c(c1....
15 4AHT - Q6T C8 H6 O4 c1cc(c2c(c....
16 4O5B - LF9 C26 H26 Cl N3 O3 Cc1c(c(c(n....
17 4CER - VL4 C27 H32 N2 O7 CN(Cc1cccc....
18 4CFA - WOP C26 H25 N3 O6 CN(Cc1ccc2....
19 4CJT - HLR C7 H6 N2 O c1ccc2c(c1....
20 4CJ3 - E4F C23 H26 N2 O5 c1ccc2c(c1....
21 4CGF - UJ6 C17 H13 N O5 c1ccc2c(c1....
22 4CJF - RVN C17 H11 N O5 c1ccc2c(c1....
23 5KGW - 7SK C24 H27 N O4 CC(C)(C)O[....
24 3ZSW - ZSW C28 H35 N2 O7 CC[C@@H](C....
25 4O55 ic50 = 5.03 uM LF9 C26 H26 Cl N3 O3 Cc1c(c(c(n....
26 4E1N ic50 = 19 nM TQX C26 H28 F N O4 Cc1c(cc(c2....
27 4CEO - G0T C30 H32 N2 O8 CN(Cc1cccc....
28 3NF7 ic50 = 340 uM CIW C17 H12 Cl N O5 c1cc2c(cc1....
29 3AO2 Kd = 0.17 mM AVX C11 H10 Br N3 O2 Cn1c(cc(n1....
30 3ZT4 Kd = 1375 uM ZT2 C18 H12 O5 c1ccc2c(c1....
31 4OVL - 1TD C16 H11 N O3 c1ccc2c(c1....
32 5KRS - 6XI C9 H7 N O2 S c1ccn(c1)c....
33 3AVN - SER HIS LYS ILE ASP ASN LEU ASP n/a n/a
34 4CHY - C5Q C17 H13 N O4 c1ccc2c(c1....
35 3ZSR - O3N C31 H38 N2 O7 C=CCN(Cc1c....
36 4CGI Kd = 752 uM NZL C24 H28 N2 O5 c1ccc2c(c1....
37 3VQE - FMQ C11 H11 F N2 O Cc1c(cnn1c....
38 3AVI - SER LEU LYS ILE ASP ASN MET ASP n/a n/a
39 3VQP - DBJ C9 H10 O3 c1cc(c2c(c....
40 4CK2 - NVU C9 H7 N O3 c1ccc2c(c1....
41 4CJW - CBJ C18 H12 Br N O6 c1cc2c(cc1....
42 3VQ7 - GLC FRU n/a n/a
43 6NCJ ic50 = 0.024 uM KJJ C35 H41 F N2 O4 Cc1c(cc(c2....
44 4CES - NFW C27 H28 N2 O8 CN(Cc1cccc....
45 4CF2 - 3GM C26 H30 N2 O7 c1ccc2c(c1....
46 3AVH - ALA ARG LYS ILE ASP ASN LEU ASP n/a n/a
47 3ZSX - N44 C27 H25 N2 O5 C=CCN(Cc1c....
48 3AVC - SER ASP LYS ILE ASP ASN LEU ASP n/a n/a
49 4O0J ic50 = 13 uM LF8 C27 H30 Cl N O3 Cc1ccc(cc1....
50 3AVM - SER ARG LYS ILE ASP ASN LEU ASP n/a n/a
51 4AHU - ICO C9 H7 N O2 c1ccc2c(c1....
52 5KRT - 6W6 C9 H5 Cl2 N O2 S c1cc(n(c1C....
53 3AVB ic50 = 85.2 uM SER LEU LYS ILE ASP ASN LEU ASP n/a n/a
54 4CJR Kd = 793 uM FYM C27 H28 N2 O7 CN(Cc1cccc....
55 4AHS - AKH C9 H6 O3 c1cc2ccoc2....
56 4CIF - JDX C26 H28 N2 O5 CN(Cc1cccc....
57 3VQ6 - BCK C11 H12 N2 O Cn1c(c(cn1....
58 3ZT0 Kd = 595 nM ZT0 C26 H27 N2 O6 C[NH+](Cc1....
59 3AO5 Kd = 5.9 mM BBY C11 H10 Br N3 O2 Cn1c(cc(n1....
60 4NYF Kd = 49 nM 4BI C22 H22 Cl N O3 Cc1c(c(c2c....
61 4CK3 Kd = 268 uM K1T C19 H28 N2 O5 CC(C)C[C@@....
62 4CEE - B0T C26 H32 N2 O7 CC[C@H](C)....
63 4AH9 - 0MB C13 H16 N4 S c1ccc(cc1)....
64 4TSX Kd = 10.3 uM LF0 C25 H27 N O4 Cc1c(c(c2c....
65 4CJQ Kd = 256 uM VXO C25 H28 N2 O5 CC(C)C[C@@....
66 5OI5 ic50 = 0.19 uM 9VK C24 H31 N O3 S Cc1c(c(c(s....
67 1HYZ ic50 = 380 uM TTO C24 H20 As O2 c1ccc(cc1)....
68 4CF1 - IY7 C27 H32 N2 O7 c1ccc2c(c1....
69 4CE9 - O3N C31 H38 N2 O7 C=CCN(Cc1c....
70 3AO4 Kd = 8.5 mM 833 C11 H11 N3 O2 Cn1c(cc(n1....
71 3ZT2 Kd = 1375 uM ZT2 C18 H12 O5 c1ccc2c(c1....
72 4CFB - OM3 C25 H31 N2 O5 C[N@H+](Cc....
73 3VQD - MOK C11 H9 N O3 Cc1c(c(no1....
74 4CHP - IMV C17 H13 N O5 c1ccc2c(c1....
75 3ZT1 - OM1 C25 H25 N2 O6 COc1ccc(cc....
76 3VQ9 - FBB C7 H5 F N2 S c1cc2c(cc1....
77 3VQC - MPK C11 H11 N O2 Cc1c(c(no1....
78 3ZSV - ZSV C32 H35 N2 O8 COc1ccc(cc....
79 4CJP - 4D2 C21 H24 N2 O5 CC(C)C[C@@....
80 4CGG - K5Q C22 H19 N O7 c1ccc2c(c1....
81 6NUJ - L3D C27 H26 N2 O4 Cc1c(c(c2c....
82 4CFC - 7NV C23 H27 N3 O6 CCCCNC(=O)....
83 4CEF - D0T C29 H30 N2 O7 CN(Cc1cccc....
84 3AO1 Kd = 5.5 mM BZX C7 H6 O3 c1cc2c(cc1....
85 3ZT3 Kd = 1435 uM ZT4 C18 H14 O5 c1ccc2c(c1....
86 4CHO - U2Z C12 H15 N3 O Cc1cc(nn1c....
87 3NF9 ic50 = 290 uM CD9 C17 H12 Cl N O5 c1cc2c(cc1....
88 1HYV ic50 > 5 mM TTA C24 H20 As c1ccc(cc1)....
89 3ZSQ Kd = 10.9 uM O4N C31 H34 N2 O6 CCC[C@@H](....
90 4CGD - 8P3 C16 H13 N O3 c1ccc2c(c1....
91 4CF9 - 5EY C22 H20 O7 c1ccc2c(c1....
92 3AVK - SER LEU LYS ILE ASP ASN GLU ASP n/a n/a
93 4CEC - 2SS C29 H34 N2 O7 C=CCN(Cc1c....
94 4CHQ - CWU C18 H16 O5 c1ccc2c(c1....
95 5HRR - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
96 4CGJ - NZL C24 H28 N2 O5 c1ccc2c(c1....
97 3VQB - FBG C9 H7 F O4 c1c(cc(c2c....
98 4GVM ic50 = 1.49 uM LF2 C22 H21 Br Cl N O3 Cc1c(c(c2c....
99 3VQQ - BTE C6 H5 N3 S c1cc(c2c(c....
100 3AVJ - ALA LEU LYS ILE ASP ASN MET ASP n/a n/a
101 4CFD - S8Y C23 H27 N3 O6 CC(C)(C)NC....
102 4JLH ic50 = 15.6 uM 0L9 C19 H15 Br Cl N O3 Cc1c(c(c2c....
103 4CJK - H39 C21 H26 N2 O5 CC(C)C[C@@....
104 4CF8 - V7H C28 H28 N2 O7 c1ccc(cc1)....
105 4CK1 - OM1 C25 H25 N2 O6 COc1ccc(cc....
106 4CHN - ONZ C10 H9 N O5 c1cc(c2c(c....
107 4OJR - 2SQ C26 H28 F N O5 Cc1c(cc(c2....
108 4ID1 - LF0 C25 H27 N O4 Cc1c(c(c2c....
109 6UM8 Ki = 0.17 uM QCG C29 H30 F N3 O4 Cc1c(cc(c2....
110 3VQ8 - BCU C10 H12 O2 c1ccc2c(c1....
111 6LMI - EJ9 C32 H39 N O6 S Cc1ccc(cc1....
112 3OVN Kd = 2.8 mM MPV C8 H9 N3 S Cn1c(cc(n1....
113 3VQ4 - 0NX C10 H9 N O2 c1ccc(cc1)....
114 4CHZ - H75 C13 H13 Br N2 O c1cc(ccc1N....
115 1QS4 ic50 = 2.3 uM 100 C12 H8 Cl N5 O2 c1cc2c(cc1....
116 4CIG Kd = 214 uM X0P C30 H30 N2 O5 CN(Cc1cccc....
117 6EB1 ic50 = 4.65 uM J3M C30 H29 N O4 CC(C)(C)O[....
118 5HRS - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
119 3AV9 ic50 = 435 uM SER ALA LYS ILE ASP ASN LEU ASP n/a n/a
120 4CED - 9NS C29 H30 N2 O8 C=CCN(Cc1c....
121 4CEZ - O3N C31 H38 N2 O7 C=CCN(Cc1c....
122 4AHR - I2E C10 H10 O4 c1cc2c(cc1....
123 3ZSO Kd = 7.6 uM O2N C35 H34 N2 O7 COc1ccc(cc....
124 5HRP - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
125 3AO3 - BMC C12 H10 N2 O4 Cn1c(cc(n1....
126 5OI2 ic50 = 0.17 uM 9VN C24 H31 N O3 S Cc1c(c(c(s....
127 4CJ4 Kd = 432 uM S3G C21 H24 N2 O5 CC(C)C[C@@....
128 4CJS - L0Y C26 H32 N2 O5 CN(Cc1cccc....
129 3ZCM Kd = 519 uM PX3 C28 H28 N2 O6 COc1ccc(cc....
130 3NF6 ic50 = 295 uM IMV C17 H13 N O5 c1ccc2c(c1....
131 4CEA - ZSW C28 H35 N2 O7 CC[C@@H](C....
132 4CJE - Q31 C20 H25 N3 O5 CC(C)C[C@@....
133 4CJ5 Kd = 200 uM 4VW C22 H26 N2 O5 CC(C)C[C@@....
134 3AVL ic50 = 65.8 uM ALA THR LYS ILE ASP ASN LEU ASP n/a n/a
135 4CGH - LOZ C22 H24 N2 O5 c1ccc2c(c1....
136 6LMQ - 940 C31 H38 N2 O6 S Cc1ccc(cc1....
137 3NF8 - CDQ C18 H14 Cl N O5 c1cc2c(cc1....
138 3VQA - MWP C8 H7 N O2 S c1cc2c(cc1....
139 6EB2 ic50 = 0.48 uM J3P C34 H33 N3 O4 CC(C)(C)O[....
140 4CJV - IV2 C8 H7 Cl N2 S Cc1c(ccc2c....
141 3AVF ic50 = 295 uM ASP LEU LYS ILE ASP ASN LEU ASP n/a n/a
142 5OIA ic50 = 0.17 uM 9VK C24 H31 N O3 S Cc1c(c(c(s....
143 3ZSY - OM3 C25 H31 N2 O5 C[N@H+](Cc....
144 4CEQ - QCH C29 H36 N2 O7 CN(Cc1cccc....
145 3VQ5 - MMJ C12 H14 N2 S Cc1c(sc(n1....
146 4AHV - Z5P C10 H11 N3 c1ccc(c(c1....
147 4E1M ic50 = 215 nM TQ2 C24 H27 N O3 Cc1ccc(cc1....
148 5HRN - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
50% Homology Family (148)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4CJU - JNS C16 H12 O4 c1ccc(cc1)....
2 6VLM ic50 = 10 uM R2D C17 H11 Cl N2 O2 S c1ccc2c(c1....
3 4CEB Kd = 1080 uM ZSV C32 H35 N2 O8 COc1ccc(cc....
4 3AVG - ALA ASP LYS ILE ASP ASN LEU ASP n/a n/a
5 4CIE - Y7N C24 H26 N2 O5 c1ccc2c(c1....
6 4LH5 ic50 = 0.23 uM LF0 C25 H27 N O4 Cc1c(c(c2c....
7 5OI8 ic50 = 0.21 uM 9VN C24 H31 N O3 S Cc1c(c(c(s....
8 3NFA - CBJ C18 H12 Br N O6 c1cc2c(cc1....
9 3ZSZ - OM2 C22 H27 N2 O5 CC[C@H](C)....
10 4DMN ic50 = 2.3 uM 0L9 C19 H15 Br Cl N O3 Cc1c(c(c2c....
11 3L3V - GLC FRU n/a n/a
12 4CJL - 9PA C20 H30 N2 O5 CC(C)C[C@@....
13 3AVA ic50 = 39.7 uM ALA LEU LYS ILE ASP ASN LEU ASP n/a n/a
14 4CF0 - O5U C28 H34 N2 O7 c1ccc2c(c1....
15 4AHT - Q6T C8 H6 O4 c1cc(c2c(c....
16 4O5B - LF9 C26 H26 Cl N3 O3 Cc1c(c(c(n....
17 4CER - VL4 C27 H32 N2 O7 CN(Cc1cccc....
18 4CFA - WOP C26 H25 N3 O6 CN(Cc1ccc2....
19 4CJT - HLR C7 H6 N2 O c1ccc2c(c1....
20 4CJ3 - E4F C23 H26 N2 O5 c1ccc2c(c1....
21 4CGF - UJ6 C17 H13 N O5 c1ccc2c(c1....
22 4CJF - RVN C17 H11 N O5 c1ccc2c(c1....
23 5KGW - 7SK C24 H27 N O4 CC(C)(C)O[....
24 3ZSW - ZSW C28 H35 N2 O7 CC[C@@H](C....
25 4O55 ic50 = 5.03 uM LF9 C26 H26 Cl N3 O3 Cc1c(c(c(n....
26 4E1N ic50 = 19 nM TQX C26 H28 F N O4 Cc1c(cc(c2....
27 4CEO - G0T C30 H32 N2 O8 CN(Cc1cccc....
28 3NF7 ic50 = 340 uM CIW C17 H12 Cl N O5 c1cc2c(cc1....
29 3AO2 Kd = 0.17 mM AVX C11 H10 Br N3 O2 Cn1c(cc(n1....
30 3ZT4 Kd = 1375 uM ZT2 C18 H12 O5 c1ccc2c(c1....
31 4OVL - 1TD C16 H11 N O3 c1ccc2c(c1....
32 5KRS - 6XI C9 H7 N O2 S c1ccn(c1)c....
33 3AVN - SER HIS LYS ILE ASP ASN LEU ASP n/a n/a
34 4CHY - C5Q C17 H13 N O4 c1ccc2c(c1....
35 3ZSR - O3N C31 H38 N2 O7 C=CCN(Cc1c....
36 4CGI Kd = 752 uM NZL C24 H28 N2 O5 c1ccc2c(c1....
37 3VQE - FMQ C11 H11 F N2 O Cc1c(cnn1c....
38 3AVI - SER LEU LYS ILE ASP ASN MET ASP n/a n/a
39 3VQP - DBJ C9 H10 O3 c1cc(c2c(c....
40 4CK2 - NVU C9 H7 N O3 c1ccc2c(c1....
41 4CJW - CBJ C18 H12 Br N O6 c1cc2c(cc1....
42 3VQ7 - GLC FRU n/a n/a
43 6NCJ ic50 = 0.024 uM KJJ C35 H41 F N2 O4 Cc1c(cc(c2....
44 4CES - NFW C27 H28 N2 O8 CN(Cc1cccc....
45 4CF2 - 3GM C26 H30 N2 O7 c1ccc2c(c1....
46 3AVH - ALA ARG LYS ILE ASP ASN LEU ASP n/a n/a
47 3ZSX - N44 C27 H25 N2 O5 C=CCN(Cc1c....
48 3AVC - SER ASP LYS ILE ASP ASN LEU ASP n/a n/a
49 4O0J ic50 = 13 uM LF8 C27 H30 Cl N O3 Cc1ccc(cc1....
50 3AVM - SER ARG LYS ILE ASP ASN LEU ASP n/a n/a
51 4AHU - ICO C9 H7 N O2 c1ccc2c(c1....
52 5KRT - 6W6 C9 H5 Cl2 N O2 S c1cc(n(c1C....
53 3AVB ic50 = 85.2 uM SER LEU LYS ILE ASP ASN LEU ASP n/a n/a
54 4CJR Kd = 793 uM FYM C27 H28 N2 O7 CN(Cc1cccc....
55 4AHS - AKH C9 H6 O3 c1cc2ccoc2....
56 4CIF - JDX C26 H28 N2 O5 CN(Cc1cccc....
57 3VQ6 - BCK C11 H12 N2 O Cn1c(c(cn1....
58 3ZT0 Kd = 595 nM ZT0 C26 H27 N2 O6 C[NH+](Cc1....
59 3AO5 Kd = 5.9 mM BBY C11 H10 Br N3 O2 Cn1c(cc(n1....
60 4NYF Kd = 49 nM 4BI C22 H22 Cl N O3 Cc1c(c(c2c....
61 4CK3 Kd = 268 uM K1T C19 H28 N2 O5 CC(C)C[C@@....
62 4CEE - B0T C26 H32 N2 O7 CC[C@H](C)....
63 4AH9 - 0MB C13 H16 N4 S c1ccc(cc1)....
64 4TSX Kd = 10.3 uM LF0 C25 H27 N O4 Cc1c(c(c2c....
65 4CJQ Kd = 256 uM VXO C25 H28 N2 O5 CC(C)C[C@@....
66 5OI5 ic50 = 0.19 uM 9VK C24 H31 N O3 S Cc1c(c(c(s....
67 1HYZ ic50 = 380 uM TTO C24 H20 As O2 c1ccc(cc1)....
68 4CF1 - IY7 C27 H32 N2 O7 c1ccc2c(c1....
69 4CE9 - O3N C31 H38 N2 O7 C=CCN(Cc1c....
70 3AO4 Kd = 8.5 mM 833 C11 H11 N3 O2 Cn1c(cc(n1....
71 3ZT2 Kd = 1375 uM ZT2 C18 H12 O5 c1ccc2c(c1....
72 4CFB - OM3 C25 H31 N2 O5 C[N@H+](Cc....
73 3VQD - MOK C11 H9 N O3 Cc1c(c(no1....
74 4CHP - IMV C17 H13 N O5 c1ccc2c(c1....
75 3ZT1 - OM1 C25 H25 N2 O6 COc1ccc(cc....
76 3VQ9 - FBB C7 H5 F N2 S c1cc2c(cc1....
77 3VQC - MPK C11 H11 N O2 Cc1c(c(no1....
78 3ZSV - ZSV C32 H35 N2 O8 COc1ccc(cc....
79 4CJP - 4D2 C21 H24 N2 O5 CC(C)C[C@@....
80 4CGG - K5Q C22 H19 N O7 c1ccc2c(c1....
81 6NUJ - L3D C27 H26 N2 O4 Cc1c(c(c2c....
82 4CFC - 7NV C23 H27 N3 O6 CCCCNC(=O)....
83 4CEF - D0T C29 H30 N2 O7 CN(Cc1cccc....
84 3AO1 Kd = 5.5 mM BZX C7 H6 O3 c1cc2c(cc1....
85 3ZT3 Kd = 1435 uM ZT4 C18 H14 O5 c1ccc2c(c1....
86 4CHO - U2Z C12 H15 N3 O Cc1cc(nn1c....
87 3NF9 ic50 = 290 uM CD9 C17 H12 Cl N O5 c1cc2c(cc1....
88 1HYV ic50 > 5 mM TTA C24 H20 As c1ccc(cc1)....
89 3ZSQ Kd = 10.9 uM O4N C31 H34 N2 O6 CCC[C@@H](....
90 4CGD - 8P3 C16 H13 N O3 c1ccc2c(c1....
91 4CF9 - 5EY C22 H20 O7 c1ccc2c(c1....
92 3AVK - SER LEU LYS ILE ASP ASN GLU ASP n/a n/a
93 4CEC - 2SS C29 H34 N2 O7 C=CCN(Cc1c....
94 4CHQ - CWU C18 H16 O5 c1ccc2c(c1....
95 5HRR - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
96 4CGJ - NZL C24 H28 N2 O5 c1ccc2c(c1....
97 3VQB - FBG C9 H7 F O4 c1c(cc(c2c....
98 4GVM ic50 = 1.49 uM LF2 C22 H21 Br Cl N O3 Cc1c(c(c2c....
99 3VQQ - BTE C6 H5 N3 S c1cc(c2c(c....
100 3AVJ - ALA LEU LYS ILE ASP ASN MET ASP n/a n/a
101 4CFD - S8Y C23 H27 N3 O6 CC(C)(C)NC....
102 4JLH ic50 = 15.6 uM 0L9 C19 H15 Br Cl N O3 Cc1c(c(c2c....
103 4CJK - H39 C21 H26 N2 O5 CC(C)C[C@@....
104 4CF8 - V7H C28 H28 N2 O7 c1ccc(cc1)....
105 4CK1 - OM1 C25 H25 N2 O6 COc1ccc(cc....
106 4CHN - ONZ C10 H9 N O5 c1cc(c2c(c....
107 4OJR - 2SQ C26 H28 F N O5 Cc1c(cc(c2....
108 4ID1 - LF0 C25 H27 N O4 Cc1c(c(c2c....
109 6UM8 Ki = 0.17 uM QCG C29 H30 F N3 O4 Cc1c(cc(c2....
110 3VQ8 - BCU C10 H12 O2 c1ccc2c(c1....
111 6LMI - EJ9 C32 H39 N O6 S Cc1ccc(cc1....
112 3OVN Kd = 2.8 mM MPV C8 H9 N3 S Cn1c(cc(n1....
113 3VQ4 - 0NX C10 H9 N O2 c1ccc(cc1)....
114 4CHZ - H75 C13 H13 Br N2 O c1cc(ccc1N....
115 1QS4 ic50 = 2.3 uM 100 C12 H8 Cl N5 O2 c1cc2c(cc1....
116 4CIG Kd = 214 uM X0P C30 H30 N2 O5 CN(Cc1cccc....
117 6EB1 ic50 = 4.65 uM J3M C30 H29 N O4 CC(C)(C)O[....
118 5HRS - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
119 3AV9 ic50 = 435 uM SER ALA LYS ILE ASP ASN LEU ASP n/a n/a
120 4CED - 9NS C29 H30 N2 O8 C=CCN(Cc1c....
121 4CEZ - O3N C31 H38 N2 O7 C=CCN(Cc1c....
122 4AHR - I2E C10 H10 O4 c1cc2c(cc1....
123 3ZSO Kd = 7.6 uM O2N C35 H34 N2 O7 COc1ccc(cc....
124 5HRP - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
125 3AO3 - BMC C12 H10 N2 O4 Cn1c(cc(n1....
126 5OI2 ic50 = 0.17 uM 9VN C24 H31 N O3 S Cc1c(c(c(s....
127 4CJ4 Kd = 432 uM S3G C21 H24 N2 O5 CC(C)C[C@@....
128 4CJS - L0Y C26 H32 N2 O5 CN(Cc1cccc....
129 3ZCM Kd = 519 uM PX3 C28 H28 N2 O6 COc1ccc(cc....
130 3NF6 ic50 = 295 uM IMV C17 H13 N O5 c1ccc2c(c1....
131 4CEA - ZSW C28 H35 N2 O7 CC[C@@H](C....
132 4CJE - Q31 C20 H25 N3 O5 CC(C)C[C@@....
133 4CJ5 Kd = 200 uM 4VW C22 H26 N2 O5 CC(C)C[C@@....
134 3AVL ic50 = 65.8 uM ALA THR LYS ILE ASP ASN LEU ASP n/a n/a
135 4CGH - LOZ C22 H24 N2 O5 c1ccc2c(c1....
136 6LMQ - 940 C31 H38 N2 O6 S Cc1ccc(cc1....
137 3NF8 - CDQ C18 H14 Cl N O5 c1cc2c(cc1....
138 3VQA - MWP C8 H7 N O2 S c1cc2c(cc1....
139 6EB2 ic50 = 0.48 uM J3P C34 H33 N3 O4 CC(C)(C)O[....
140 4CJV - IV2 C8 H7 Cl N2 S Cc1c(ccc2c....
141 3AVF ic50 = 295 uM ASP LEU LYS ILE ASP ASN LEU ASP n/a n/a
142 5OIA ic50 = 0.17 uM 9VK C24 H31 N O3 S Cc1c(c(c(s....
143 3ZSY - OM3 C25 H31 N2 O5 C[N@H+](Cc....
144 4CEQ - QCH C29 H36 N2 O7 CN(Cc1cccc....
145 3VQ5 - MMJ C12 H14 N2 S Cc1c(sc(n1....
146 4AHV - Z5P C10 H11 N3 c1ccc(c(c1....
147 4E1M ic50 = 215 nM TQ2 C24 H27 N O3 Cc1ccc(cc1....
148 5HRN - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SNU; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 SNU 1 1
2 F4K 0.485714 0.6875
Ligand no: 2; Ligand: GLC FRU; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC FRU 1 1
2 GLC FRU GLA 0.761905 0.972973
3 FRU GLC GLA 0.5 0.921053
4 GLC FRU GLA GLA GLA 0.492958 0.921053
5 GLC FRU GLA GLA 0.492958 0.921053
6 GLC FRU FRU FRU 0.492958 0.921053
7 ZEE UEA FRU FRU FRU 0.492958 0.921053
8 GLC FRU FRU 0.457143 0.921053
9 ARA TT7 4GL 0.445783 0.744681
Similar Ligands (3D)
Ligand no: 1; Ligand: SNU; Similar ligands found: 932
No: Ligand Similarity coefficient
1 MSR 1.0000
2 TZF 1.0000
3 C1M 1.0000
4 CPZ 1.0000
5 A5E 0.9944
6 36Y 0.9936
7 PIM 0.9819
8 PIY 0.9755
9 BNL 0.9748
10 KTJ 0.9743
11 HDH 0.9734
12 TYL 0.9722
13 1Z6 0.9704
14 0BP 0.9701
15 HNH 0.9685
16 2QC 0.9665
17 J9N 0.9662
18 5LA 0.9659
19 BZ2 0.9656
20 F4E 0.9640
21 GVY 0.9619
22 ICB 0.9614
23 92G 0.9614
24 AOT 0.9601
25 4WL 0.9590
26 CH9 0.9586
27 4ZA 0.9580
28 J9Q 0.9576
29 7VP 0.9573
30 HX4 0.9573
31 TCA 0.9559
32 4BZ 0.9558
33 HNK 0.9557
34 CWJ 0.9554
35 94W 0.9552
36 ESX 0.9552
37 M3H 0.9551
38 AN3 0.9538
39 4BY 0.9532
40 X48 0.9531
41 4P5 0.9530
42 6KT 0.9530
43 36E 0.9528
44 IWT 0.9527
45 BP7 0.9525
46 HHH 0.9512
47 97T 0.9512
48 UNJ 0.9503
49 HNL 0.9496
50 3ZB 0.9495
51 4BL 0.9494
52 2HC 0.9492
53 ANN 0.9482
54 6TZ 0.9474
55 M6H 0.9469
56 SWX 0.9467
57 80G 0.9467
58 3A9 0.9467
59 PO6 0.9466
60 JAH 0.9465
61 R20 0.9465
62 HIS 0.9465
63 5NI 0.9464
64 GVG 0.9463
65 2HU 0.9460
66 PNZ 0.9457
67 363 0.9457
68 6NI 0.9453
69 C82 0.9452
70 XCG 0.9451
71 PPY 0.9451
72 HQJ 0.9451
73 PHB 0.9450
74 1IT 0.9449
75 OTR 0.9448
76 0HO 0.9447
77 1F1 0.9446
78 GZ2 0.9446
79 HC4 0.9445
80 6NT 0.9444
81 E3X 0.9443
82 0HN 0.9442
83 4LW 0.9440
84 DE5 0.9438
85 HBD 0.9438
86 C53 0.9437
87 9CA 0.9434
88 NCT 0.9434
89 50C 0.9433
90 M45 0.9428
91 XIZ 0.9427
92 XDK 0.9426
93 L5V 0.9426
94 RA7 0.9425
95 PJW 0.9424
96 E5X 0.9423
97 N2Z 0.9423
98 MPV 0.9422
99 PH3 0.9420
100 52C 0.9416
101 3NY 0.9416
102 3VS 0.9413
103 GO2 0.9411
104 2ZM 0.9408
105 4NB 0.9402
106 HHI 0.9401
107 MQN 0.9400
108 4MA 0.9400
109 7O4 0.9398
110 BPN 0.9398
111 PAB 0.9395
112 4JQ 0.9392
113 I3E 0.9392
114 PHU 0.9390
115 9FL 0.9390
116 FBB 0.9390
117 OQC 0.9388
118 K2T 0.9388
119 ABI 0.9388
120 GWM 0.9387
121 JRB 0.9386
122 P81 0.9382
123 JDN 0.9381
124 M4T 0.9380
125 SNO 0.9379
126 6SD 0.9378
127 TYR 0.9376
128 S0E 0.9374
129 JB8 0.9374
130 1Y6 0.9373
131 BZ3 0.9372
132 AKG 0.9371
133 1A7 0.9369
134 SQ4 0.9362
135 FZM 0.9361
136 NPO 0.9361
137 OGA 0.9358
138 E1T 0.9357
139 15N 0.9357
140 BPY 0.9355
141 0TU 0.9353
142 X0U 0.9353
143 L99 0.9352
144 2F6 0.9352
145 4HB 0.9351
146 9R5 0.9348
147 2HG 0.9347
148 ESP 0.9342
149 URO 0.9341
150 LQ2 0.9340
151 PBZ 0.9338
152 826 0.9333
153 0JD 0.9331
154 AMS 0.9331
155 JF6 0.9331
156 S2G 0.9329
157 6FZ 0.9323
158 3AE 0.9322
159 VC3 0.9322
160 EN1 0.9317
161 TMG 0.9314
162 FHC 0.9313
163 FBF 0.9313
164 LR5 0.9311
165 NFA 0.9308
166 492 0.9308
167 2FY 0.9307
168 TSU 0.9306
169 AMH 0.9306
170 Z82 0.9303
171 INO 0.9303
172 L22 0.9302
173 SW7 0.9301
174 ENO 0.9301
175 1M2 0.9300
176 174 0.9300
177 TYE 0.9296
178 P72 0.9294
179 HFA 0.9293
180 N3W 0.9293
181 6FB 0.9293
182 8ZE 0.9293
183 ET2 0.9292
184 TIU 0.9292
185 S7J 0.9290
186 4V2 0.9290
187 PHE 0.9289
188 4YO 0.9286
189 5OB 0.9285
190 173 0.9283
191 ODO 0.9282
192 0NX 0.9281
193 MS9 0.9276
194 JLZ 0.9274
195 DTY 0.9272
196 J6W 0.9271
197 ESI 0.9271
198 3PF 0.9270
199 PFF 0.9270
200 4I8 0.9269
201 A29 0.9269
202 12T 0.9264
203 15E 0.9263
204 RNO 0.9258
205 DHB 0.9255
206 JAW 0.9255
207 EOU 0.9255
208 PHI 0.9254
209 K34 0.9251
210 CLW 0.9251
211 M4S 0.9250
212 D48 0.9249
213 FBS 0.9248
214 KDG 0.9248
215 L03 0.9247
216 CFI 0.9247
217 9FH 0.9246
218 36R 0.9245
219 BHO 0.9245
220 428 0.9243
221 3R4 0.9243
222 NNO 0.9242
223 TT4 0.9241
224 FCR 0.9241
225 ISZ 0.9241
226 EVF 0.9240
227 HXY 0.9239
228 AC6 0.9237
229 5QY 0.9237
230 BZE 0.9233
231 1XA 0.9231
232 SQ7 0.9230
233 3VQ 0.9229
234 ZYR 0.9225
235 YZM 0.9224
236 XIY 0.9224
237 ES2 0.9222
238 4FA 0.9220
239 YRL 0.9219
240 HIC 0.9218
241 8WO 0.9217
242 6RQ 0.9217
243 RUY 0.9217
244 ALE 0.9214
245 AEG 0.9211
246 FDR 0.9209
247 9ZE 0.9208
248 FHB 0.9208
249 A7H 0.9208
250 E7S 0.9207
251 HCI 0.9203
252 4A3 0.9201
253 4BF 0.9198
254 JG8 0.9196
255 2BG 0.9196
256 KBZ 0.9196
257 ZEC 0.9196
258 B1J 0.9193
259 5VL 0.9192
260 TPA 0.9191
261 IHB 0.9190
262 CHB 0.9190
263 BZJ 0.9189
264 LNR 0.9189
265 ODK 0.9186
266 1HN 0.9186
267 4NC 0.9183
268 S2P 0.9182
269 1L5 0.9182
270 KDV 0.9181
271 LJ3 0.9181
272 61M 0.9181
273 HL4 0.9181
274 5XC 0.9180
275 268 0.9179
276 TGX 0.9178
277 4NM 0.9177
278 GF4 0.9177
279 4J8 0.9176
280 GUA 0.9175
281 N2I 0.9172
282 3HM 0.9171
283 DHI 0.9167
284 CK2 0.9166
285 GJP 0.9163
286 4JC 0.9162
287 5VM 0.9162
288 LVD 0.9160
289 1WC 0.9160
290 XX2 0.9158
291 EXD 0.9157
292 2BX 0.9155
293 PAC 0.9153
294 1FD 0.9152
295 TIH 0.9152
296 4RU 0.9152
297 93K 0.9152
298 5TY 0.9151
299 2HO 0.9151
300 I1E 0.9151
301 SAN 0.9150
302 QIV 0.9149
303 D3G 0.9148
304 X0V 0.9148
305 A9P 0.9148
306 P9P 0.9148
307 BEA 0.9147
308 FBM 0.9146
309 G14 0.9140
310 GLN 0.9139
311 8XL 0.9139
312 BVA 0.9138
313 L13 0.9137
314 L14 0.9134
315 MAJ 0.9134
316 SN4 0.9134
317 VGD 0.9127
318 RAT 0.9126
319 1A5 0.9126
320 LR8 0.9125
321 M5E 0.9125
322 MPK 0.9125
323 G3E 0.9123
324 MYJ 0.9122
325 LFC 0.9116
326 NIZ 0.9116
327 795 0.9116
328 56D 0.9116
329 657 0.9115
330 SHI 0.9115
331 DC5 0.9113
332 DZA 0.9113
333 SLS 0.9112
334 1P8 0.9112
335 6QF 0.9110
336 OKG 0.9110
337 CXP 0.9108
338 152 0.9108
339 P9E 0.9107
340 4NZ 0.9106
341 AAS 0.9104
342 J5I 0.9104
343 NFM 0.9102
344 CCU 0.9102
345 PQM 0.9102
346 J9T 0.9101
347 CXH 0.9099
348 0F9 0.9099
349 IFP 0.9098
350 8NB 0.9096
351 SE2 0.9096
352 RKV 0.9095
353 BQ2 0.9094
354 9TW 0.9093
355 6P3 0.9092
356 259 0.9089
357 LO1 0.9089
358 DPN 0.9086
359 SYV 0.9084
360 3YP 0.9083
361 EUE 0.9083
362 92P 0.9081
363 F9P 0.9081
364 03V 0.9080
365 OK7 0.9079
366 QSB 0.9078
367 GLU 0.9077
368 2IT 0.9077
369 GGL 0.9077
370 FK8 0.9077
371 IV2 0.9077
372 GJZ 0.9076
373 ZZA 0.9074
374 CFA 0.9074
375 FUD 0.9073
376 F9Y 0.9073
377 OOG 0.9072
378 S0D 0.9072
379 K4V 0.9071
380 UA5 0.9071
381 ONR 0.9069
382 AA 0.9069
383 36M 0.9068
384 ANC 0.9067
385 MAH 0.9066
386 DHC 0.9065
387 7MW 0.9065
388 DRG 0.9064
389 4HP 0.9064
390 86J 0.9063
391 4LV 0.9062
392 B40 0.9062
393 88L 0.9059
394 TTL 0.9059
395 344 0.9056
396 JB5 0.9051
397 DHR 0.9051
398 SOR 0.9051
399 P7Y 0.9050
400 LDP 0.9049
401 4FS 0.9049
402 2HQ 0.9049
403 P80 0.9047
404 ES5 0.9046
405 H42 0.9046
406 DDU 0.9045
407 9ON 0.9044
408 27B 0.9044
409 E4P 0.9043
410 OCH 0.9043
411 8NX 0.9042
412 EQW 0.9041
413 KTA 0.9040
414 NAG 0.9039
415 HA5 0.9038
416 2K8 0.9038
417 C2Y 0.9037
418 8HC 0.9037
419 H4E 0.9031
420 4TU 0.9031
421 AEF 0.9031
422 DGL 0.9030
423 2AQ 0.9030
424 3QV 0.9029
425 COU 0.9028
426 AHN 0.9027
427 0FK 0.9026
428 HPS 0.9025
429 PKU 0.9025
430 PCS 0.9023
431 K97 0.9021
432 XDE 0.9019
433 HPP 0.9019
434 5OO 0.9019
435 DGN 0.9018
436 258 0.9018
437 39O 0.9018
438 ANF 0.9016
439 R2P 0.9015
440 AES 0.9015
441 5WZ 0.9014
442 SKM 0.9014
443 4SX 0.9013
444 2FT 0.9012
445 1VK 0.9011
446 4FH 0.9011
447 2O6 0.9010
448 IOS 0.9010
449 2FX 0.9010
450 MXD 0.9010
451 68A 0.9009
452 M5H 0.9007
453 XRG 0.9004
454 4XF 0.9003
455 HRM 0.9003
456 CTL 0.9003
457 AX7 0.9002
458 EKZ 0.9002
459 MTL 0.8999
460 GCO 0.8999
461 FMQ 0.8999
462 8D6 0.8999
463 PPT 0.8998
464 N4E 0.8997
465 BHA 0.8997
466 GDE 0.8997
467 N9J 0.8996
468 Y3L 0.8995
469 9FE 0.8991
470 HSO 0.8991
471 QUS 0.8990
472 JBZ 0.8990
473 3VX 0.8989
474 ABV 0.8988
475 A7N 0.8988
476 KLE 0.8986
477 LZ5 0.8985
478 HHS 0.8985
479 N0Z 0.8985
480 PH2 0.8985
481 QMP 0.8984
482 AM4 0.8983
483 92K 0.8982
484 PEY 0.8981
485 N91 0.8979
486 650 0.8976
487 M4E 0.8974
488 S0W 0.8972
489 54E 0.8972
490 SSC 0.8971
491 SOJ 0.8970
492 2MI 0.8970
493 2LY 0.8970
494 JA8 0.8970
495 9UL 0.8970
496 DAL DAL 0.8968
497 NF3 0.8967
498 069 0.8966
499 12Q 0.8966
500 KJH 0.8965
501 THA 0.8965
502 S8V 0.8964
503 SKF 0.8964
504 FF2 0.8963
505 FA0 0.8959
506 7W1 0.8959
507 9RW 0.8959
508 M1Z 0.8956
509 DAH 0.8956
510 SMN 0.8955
511 N8Y 0.8955
512 DHK 0.8954
513 1BN 0.8952
514 3HG 0.8951
515 BEZ 0.8951
516 3VW 0.8950
517 4AA 0.8947
518 JMG 0.8947
519 DOB 0.8947
520 4NP 0.8947
521 L15 0.8947
522 3PG 0.8945
523 SKA 0.8944
524 CS2 0.8940
525 5CU 0.8939
526 4JT 0.8938
527 1X4 0.8937
528 IAC 0.8937
529 ITE 0.8935
530 4M0 0.8933
531 PBA 0.8933
532 7MU 0.8932
533 PUE 0.8930
534 717 0.8929
535 5H6 0.8929
536 S7S 0.8927
537 3ID 0.8927
538 SHA 0.8927
539 KJU 0.8926
540 FYR 0.8924
541 5WV 0.8922
542 270 0.8921
543 Z5P 0.8920
544 0W1 0.8918
545 PZI 0.8918
546 URS 0.8916
547 CK1 0.8913
548 2PV 0.8912
549 4FF 0.8911
550 OW7 0.8910
551 2PK 0.8910
552 FAN 0.8909
553 M3E 0.8909
554 AY4 0.8909
555 Q02 0.8908
556 HNT 0.8908
557 BIK 0.8908
558 4VY 0.8907
559 KTW 0.8906
560 RBJ 0.8905
561 JAE 0.8905
562 30G 0.8903
563 4CM 0.8902
564 78Y 0.8900
565 DEZ 0.8899
566 AX3 0.8899
567 KMY 0.8898
568 VXX 0.8897
569 5QX 0.8896
570 ERZ 0.8896
571 EA1 0.8895
572 1KP 0.8895
573 NCA 0.8895
574 GZQ 0.8894
575 5NU 0.8894
576 0FN 0.8893
577 3C4 0.8893
578 5GU 0.8892
579 S7A 0.8891
580 1PS 0.8891
581 9NB 0.8890
582 PRA 0.8890
583 S60 0.8889
584 JA5 0.8889
585 8W9 0.8888
586 FQX 0.8885
587 SQV 0.8884
588 HBO 0.8882
589 PNP 0.8882
590 PRL 0.8882
591 R9Y 0.8881
592 OVM 0.8881
593 2D2 0.8879
594 LGT 0.8878
595 O45 0.8874
596 DMD 0.8872
597 LL1 0.8872
598 AZ9 0.8870
599 HQT 0.8867
600 7MX 0.8865
601 E0O 0.8864
602 KLS 0.8863
603 GLO 0.8862
604 V1T 0.8862
605 TZM 0.8861
606 0N7 0.8860
607 4Z4 0.8860
608 GNM 0.8857
609 UFV 0.8855
610 FGZ 0.8853
611 OTW 0.8852
612 DQU 0.8849
613 833 0.8849
614 R8V 0.8848
615 KYN 0.8847
616 BNF 0.8846
617 SV4 0.8845
618 5RN 0.8844
619 NDH 0.8843
620 HG3 0.8842
621 3W8 0.8842
622 AZM 0.8842
623 BEN 0.8842
624 2FQ 0.8841
625 HHR 0.8841
626 86L 0.8841
627 5TT 0.8841
628 6ME 0.8840
629 C0H 0.8838
630 8U3 0.8837
631 PD2 0.8837
632 44W 0.8835
633 FA1 0.8834
634 A5H 0.8833
635 KKN 0.8833
636 23J 0.8831
637 5RO 0.8831
638 2AL 0.8830
639 YTX 0.8828
640 KUF 0.8827
641 BRH 0.8826
642 OA1 0.8825
643 54Z 0.8824
644 BGU 0.8822
645 QBK 0.8822
646 42J 0.8822
647 B85 0.8821
648 KF5 0.8821
649 4JE 0.8819
650 49O 0.8819
651 ABF 0.8818
652 2K4 0.8818
653 DIN 0.8817
654 MP5 0.8816
655 LT2 0.8816
656 TWO 0.8815
657 XHP 0.8815
658 D2G 0.8815
659 ES7 0.8813
660 QSH 0.8813
661 ICO 0.8813
662 B62 0.8813
663 5GT 0.8812
664 5XB 0.8811
665 X11 0.8810
666 GB5 0.8808
667 TID 0.8804
668 8WT 0.8803
669 AJY 0.8803
670 F60 0.8803
671 LYS 0.8803
672 11S 0.8802
673 CXF 0.8801
674 VNL 0.8801
675 0VT 0.8801
676 BZQ 0.8800
677 MD6 0.8799
678 HBA 0.8799
679 EGR 0.8798
680 4NS 0.8798
681 JCZ 0.8797
682 H8N 0.8796
683 AL0 0.8795
684 XAZ 0.8794
685 KMH 0.8794
686 DHS 0.8793
687 14O 0.8793
688 5MI 0.8793
689 44V 0.8792
690 QX4 0.8792
691 DNF 0.8792
692 6AI 0.8792
693 5H1 0.8792
694 K7H 0.8791
695 QY9 0.8790
696 AU8 0.8790
697 8OZ 0.8790
698 4MB 0.8789
699 GP9 0.8788
700 7OD 0.8788
701 PGH 0.8787
702 GLY GLY 0.8787
703 AWE 0.8785
704 F31 0.8784
705 GAB 0.8781
706 PZM 0.8781
707 2B4 0.8780
708 ALA ALA 0.8779
709 13P 0.8779
710 QBS 0.8779
711 K3D 0.8778
712 9RH 0.8776
713 PXL 0.8775
714 A7W 0.8775
715 QBP 0.8775
716 Z70 0.8774
717 PBC 0.8774
718 OAA 0.8771
719 AMR 0.8769
720 3QM 0.8769
721 IPB 0.8768
722 2KA 0.8767
723 6HO 0.8766
724 ISN 0.8763
725 MR1 0.8762
726 LDC 0.8761
727 PRF 0.8761
728 XQ0 0.8760
729 I4B 0.8760
730 FQI 0.8758
731 MLT 0.8757
732 505 0.8754
733 E7Z 0.8752
734 0FO 0.8752
735 LEL 0.8751
736 449 0.8750
737 EE8 0.8749
738 BAM 0.8748
739 CN0 0.8747
740 RMN 0.8747
741 27K 0.8747
742 DVQ 0.8746
743 AC0 0.8745
744 P92 0.8745
745 MVN 0.8745
746 DYA 0.8743
747 5MB 0.8741
748 Z13 0.8740
749 A5Q 0.8739
750 SEP 0.8738
751 3HB 0.8737
752 1SA 0.8737
753 SME 0.8733
754 MMS 0.8732
755 RP3 0.8731
756 HJ7 0.8731
757 4FC 0.8731
758 BDP 0.8730
759 SD4 0.8730
760 H4N 0.8727
761 MSL 0.8727
762 54X 0.8726
763 HQD 0.8726
764 XRS 0.8723
765 7W4 0.8723
766 3OC 0.8722
767 FK1 0.8722
768 NIO 0.8720
769 RSO 0.8720
770 CWS 0.8719
771 A9K 0.8718
772 6PC 0.8718
773 K82 0.8718
774 GOJ 0.8717
775 ZME 0.8716
776 M2K 0.8716
777 ONH 0.8715
778 4VP 0.8714
779 N7I 0.8714
780 DHY 0.8712
781 75K 0.8712
782 CLZ 0.8711
783 YPN 0.8710
784 64Z 0.8709
785 67N 0.8708
786 ES9 0.8707
787 3J8 0.8707
788 7ZL 0.8706
789 OEG 0.8706
790 A9O 0.8705
791 0P6 0.8703
792 BTY 0.8702
793 I3A 0.8701
794 URC 0.8700
795 NDG 0.8698
796 AJV 0.8697
797 DXP 0.8697
798 5E5 0.8697
799 9H2 0.8697
800 MRW 0.8695
801 BP3 0.8694
802 PDC 0.8691
803 GTR 0.8690
804 JND 0.8687
805 H5B 0.8686
806 LMR 0.8682
807 7N0 0.8681
808 A5P 0.8680
809 ASP 0.8680
810 SAF 0.8680
811 PRZ 0.8680
812 A2G 0.8678
813 JGB 0.8676
814 M78 0.8676
815 8CM 0.8676
816 ARG 0.8673
817 TR4 0.8673
818 GCU 0.8670
819 4XV 0.8669
820 5JQ 0.8669
821 AMQ 0.8668
822 HWD 0.8667
823 NTN 0.8667
824 0UL 0.8666
825 G3P 0.8665
826 DER 0.8662
827 BBK 0.8662
828 GPJ 0.8661
829 RQD 0.8661
830 UNU 0.8661
831 0FR 0.8660
832 BZX 0.8660
833 4FE 0.8659
834 ZYX 0.8659
835 NGA 0.8657
836 4XS 0.8657
837 EWG 0.8655
838 INE 0.8654
839 3DM 0.8654
840 JTH 0.8651
841 2A9 0.8650
842 FBJ 0.8650
843 0SY 0.8650
844 K7M 0.8649
845 3AB 0.8647
846 KW8 0.8646
847 ENW 0.8645
848 G12 0.8645
849 3S5 0.8643
850 2D0 0.8642
851 YIE 0.8639
852 ASO 0.8637
853 MUK 0.8637
854 TRP 0.8634
855 RHU 0.8632
856 SSB 0.8630
857 R9J 0.8630
858 QMR 0.8630
859 DCZ 0.8630
860 ADA 0.8628
861 8MO 0.8627
862 6MW 0.8625
863 ZRK 0.8625
864 S0G 0.8624
865 3XR 0.8623
866 DNA 0.8623
867 SNV 0.8622
868 2AK 0.8621
869 0OC 0.8621
870 KOJ 0.8620
871 9GB 0.8619
872 DUR 0.8619
873 GPF 0.8617
874 TJM 0.8616
875 SOV 0.8616
876 4ME 0.8615
877 4JM 0.8614
878 FP1 0.8614
879 ES0 0.8610
880 QIC 0.8606
881 G3H 0.8605
882 OW4 0.8604
883 HSX 0.8603
884 PMF 0.8600
885 ORN 0.8599
886 CWM 0.8599
887 QWN 0.8597
888 NID 0.8597
889 GB4 0.8597
890 53C 0.8596
891 M1A 0.8595
892 NPY 0.8594
893 5HN 0.8594
894 28A 0.8589
895 DPT 0.8589
896 8TX 0.8587
897 NMM 0.8582
898 F02 0.8580
899 AAN 0.8579
900 NM2 0.8579
901 3Y7 0.8578
902 4MU 0.8578
903 8K2 0.8578
904 CSN 0.8577
905 KYA 0.8576
906 ROI 0.8576
907 TH7 0.8575
908 XBT 0.8572
909 Q88 0.8572
910 JP2 0.8571
911 VM1 0.8567
912 PEP 0.8562
913 N2Y 0.8559
914 M6N 0.8557
915 J9W 0.8555
916 QUZ 0.8554
917 COI 0.8554
918 5GV 0.8552
919 NBZ 0.8552
920 RYV 0.8550
921 14J 0.8546
922 ZXD 0.8543
923 XI7 0.8541
924 QXW 0.8541
925 ZHA 0.8537
926 FBA 0.8532
927 DQA 0.8531
928 GOE 0.8531
929 H75 0.8527
930 B57 0.8519
931 CCD 0.8518
932 DBH 0.8510
Ligand no: 2; Ligand: GLC FRU; Similar ligands found: 23
No: Ligand Similarity coefficient
1 GLC Z9N 0.9697
2 MAN MAN 0.9233
3 FRU FRU 0.9109
4 MMA MAN 0.9053
5 RRY RRJ 0.9023
6 BDF GLC 0.9009
7 FRU GLC 0.8988
8 TW7 GLC 0.8931
9 GLC GLC 0.8902
10 GLA GLC 0.8842
11 ADA AQA 0.8838
12 GLC IFM 0.8831
13 4UO 0.8776
14 GLC 7LQ 0.8767
15 GAL GLA 0.8744
16 ADA ADA 0.8733
17 GLC DMJ 0.8705
18 B1T 0.8679
19 9E3 0.8670
20 GLA GLA 0.8647
21 RR7 GLC 0.8636
22 4P8 0.8619
23 CQW 0.8506
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4E1N; Ligand: TQX; 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: 4e1n.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4E1N; Ligand: TQX; 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: 4e1n.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
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