Receptor
PDB id Resolution Class Description Source Keywords
3VQ4 1.9 Å EC: 2.7.7.7 FRAGMENTS BOUND TO HIV-1 INTEGRASE 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
CD A:301;
A:302;
B:302;
B:301;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
112.411 Cd [Cd+2...
0NX A:305;
B:303;
A:304;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
175.184 C10 H9 N O2 c1ccc...
SO4 A:303;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
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: 0NX; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 0NX 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 0NX; Similar ligands found: 890
No: Ligand Similarity coefficient
1 795 0.9898
2 D3G 0.9895
3 IWT 0.9871
4 RA7 0.9796
5 G14 0.9768
6 492 0.9738
7 D2G 0.9737
8 7VP 0.9737
9 ZZA 0.9718
10 3VQ 0.9701
11 J9N 0.9697
12 HX4 0.9688
13 L03 0.9680
14 F4K 0.9671
15 B1J 0.9623
16 92G 0.9605
17 4FF 0.9587
18 CPZ 0.9568
19 PUE 0.9532
20 N9J 0.9531
21 X6W 0.9529
22 ODK 0.9523
23 2D2 0.9521
24 MSR 0.9512
25 2QC 0.9499
26 MMJ 0.9494
27 JMG 0.9473
28 PPY 0.9472
29 GVY 0.9469
30 54E 0.9464
31 D1G 0.9460
32 YZM 0.9460
33 A5E 0.9457
34 363 0.9454
35 TT4 0.9454
36 4V2 0.9450
37 1A7 0.9441
38 GT4 0.9440
39 8CC 0.9438
40 3C5 0.9437
41 0K7 0.9435
42 9FH 0.9430
43 RKV 0.9430
44 L22 0.9430
45 XI7 0.9426
46 6MW 0.9424
47 VM1 0.9411
48 PCS 0.9408
49 HNH 0.9404
50 FCD 0.9395
51 7O4 0.9395
52 L1T 0.9393
53 ENO 0.9393
54 78Y 0.9390
55 GO2 0.9386
56 6FB 0.9386
57 HQJ 0.9385
58 BNL 0.9377
59 50C 0.9374
60 L5V 0.9371
61 3ZB 0.9371
62 4Z3 0.9371
63 KLE 0.9371
64 PQS 0.9365
65 FMQ 0.9364
66 TYR 0.9363
67 C53 0.9360
68 F4E 0.9360
69 XDK 0.9357
70 TZF 0.9356
71 HNL 0.9351
72 BQ2 0.9350
73 NK5 0.9349
74 4G2 0.9348
75 PH3 0.9348
76 36Y 0.9345
77 2FX 0.9345
78 LEL 0.9342
79 60L 0.9339
80 C82 0.9338
81 JAH 0.9337
82 FZM 0.9336
83 M4N 0.9335
84 28A 0.9334
85 L13 0.9327
86 HL4 0.9319
87 MPV 0.9316
88 XCG 0.9315
89 36M 0.9313
90 AOT 0.9310
91 5TZ 0.9305
92 5FL 0.9304
93 HXY 0.9303
94 5F8 0.9298
95 61M 0.9296
96 R20 0.9293
97 BZJ 0.9292
98 X0U 0.9291
99 4BY 0.9291
100 5H6 0.9291
101 D8Q 0.9291
102 0LO 0.9290
103 AWE 0.9290
104 RNO 0.9287
105 EQW 0.9285
106 SNU 0.9281
107 N4E 0.9279
108 BP7 0.9279
109 8D6 0.9279
110 5C1 0.9277
111 SWX 0.9274
112 H4E 0.9274
113 LL1 0.9271
114 TMG 0.9270
115 6N4 0.9267
116 EN1 0.9265
117 KMY 0.9264
118 SNO 0.9264
119 PIY 0.9263
120 0BP 0.9259
121 UNJ 0.9259
122 X48 0.9255
123 HRM 0.9253
124 80G 0.9250
125 4LW 0.9250
126 A7H 0.9250
127 CK2 0.9250
128 YE6 0.9248
129 5LA 0.9246
130 BVA 0.9245
131 GF4 0.9243
132 PO6 0.9243
133 3VS 0.9238
134 15E 0.9238
135 P7V 0.9235
136 OQC 0.9235
137 JCZ 0.9232
138 BPY 0.9228
139 2F6 0.9228
140 S7S 0.9227
141 A6W 0.9226
142 KW8 0.9226
143 CH9 0.9226
144 1L5 0.9225
145 A7Q 0.9224
146 DTY 0.9221
147 L15 0.9221
148 J6W 0.9220
149 LZ5 0.9219
150 HIC 0.9216
151 A9B 0.9216
152 28B 0.9215
153 C1M 0.9213
154 E7S 0.9213
155 4I8 0.9210
156 GOE 0.9208
157 EGR 0.9206
158 TJM 0.9203
159 N1E 0.9201
160 BVS 0.9199
161 KLS 0.9195
162 4BL 0.9195
163 GZ2 0.9194
164 3GV 0.9193
165 AUV 0.9192
166 6KT 0.9192
167 P80 0.9191
168 KTJ 0.9188
169 6ZX 0.9183
170 A98 0.9183
171 A5H 0.9182
172 3QV 0.9179
173 2PV 0.9179
174 CXH 0.9178
175 HFA 0.9176
176 ESX 0.9175
177 QIV 0.9175
178 AVA 0.9173
179 PIM 0.9173
180 56D 0.9173
181 4LV 0.9172
182 PQM 0.9171
183 4XF 0.9171
184 5F5 0.9170
185 8NB 0.9169
186 PBN 0.9167
187 TCA 0.9162
188 46P 0.9162
189 QME 0.9159
190 PHE 0.9157
191 TYL 0.9156
192 EYJ 0.9155
193 NFA 0.9153
194 3YP 0.9153
195 TCR 0.9148
196 1Z6 0.9146
197 ALE 0.9145
198 XDE 0.9145
199 D9Z 0.9144
200 6SD 0.9143
201 EYV 0.9143
202 FHC 0.9143
203 MD6 0.9142
204 Y3L 0.9141
205 IQQ 0.9141
206 Q4G 0.9139
207 KYN 0.9139
208 K3D 0.9139
209 3H2 0.9138
210 DPN 0.9137
211 PFF 0.9137
212 XIZ 0.9137
213 L5D 0.9136
214 4BF 0.9136
215 1XS 0.9133
216 E3X 0.9131
217 M3H 0.9129
218 PJW 0.9128
219 4AU 0.9127
220 K7H 0.9126
221 SOJ 0.9123
222 0UL 0.9122
223 CK1 0.9120
224 EWG 0.9120
225 ESP 0.9117
226 3XH 0.9115
227 PRL 0.9115
228 GB5 0.9115
229 SQV 0.9114
230 HHH 0.9112
231 7KE 0.9108
232 C0H 0.9108
233 I2E 0.9107
234 LO1 0.9106
235 94W 0.9104
236 TB8 0.9104
237 PNZ 0.9103
238 BZ2 0.9103
239 6HO 0.9103
240 FF2 0.9103
241 TIH 0.9101
242 833 0.9100
243 N9M 0.9099
244 HNM 0.9098
245 BZE 0.9097
246 LFQ 0.9095
247 549 0.9095
248 27K 0.9091
249 EE8 0.9091
250 A29 0.9090
251 ANN 0.9089
252 7R4 0.9085
253 428 0.9080
254 N2I 0.9079
255 I3E 0.9079
256 TRP 0.9078
257 7MW 0.9076
258 6TZ 0.9075
259 TYC 0.9075
260 T2D 0.9073
261 5O6 0.9073
262 5B2 0.9072
263 HCI 0.9071
264 S0D 0.9071
265 HNK 0.9071
266 B21 0.9071
267 AN3 0.9071
268 2PK 0.9069
269 K80 0.9068
270 M45 0.9067
271 JSX 0.9066
272 S1D 0.9064
273 VBC 0.9063
274 M6H 0.9059
275 HC4 0.9058
276 GVG 0.9056
277 HNT 0.9055
278 4HB 0.9052
279 4BX 0.9051
280 7OD 0.9051
281 V2Z 0.9049
282 9R5 0.9049
283 S7A 0.9048
284 DEW 0.9046
285 DHC 0.9045
286 K48 0.9045
287 ICB 0.9044
288 14W 0.9044
289 6FZ 0.9042
290 BZQ 0.9042
291 M5E 0.9041
292 LVD 0.9041
293 1F1 0.9040
294 JRB 0.9040
295 8YH 0.9038
296 GNW 0.9036
297 3R4 0.9035
298 L99 0.9034
299 JF6 0.9034
300 NCT 0.9032
301 HIS 0.9030
302 ERZ 0.9029
303 P81 0.9028
304 M83 0.9027
305 4YO 0.9026
306 HJH 0.9026
307 FHV 0.9026
308 CWJ 0.9024
309 0JD 0.9024
310 FDR 0.9021
311 6FG 0.9020
312 6L6 0.9020
313 1PS 0.9017
314 1M2 0.9013
315 KDV 0.9013
316 BIK 0.9011
317 LQ2 0.9010
318 3VW 0.9009
319 HDH 0.9008
320 2HC 0.9007
321 FC2 0.9007
322 FK8 0.9006
323 5E5 0.9006
324 UN3 0.9005
325 M3E 0.9001
326 9FL 0.9000
327 SNV 0.9000
328 P7Y 0.9000
329 SX2 0.8999
330 QUS 0.8998
331 M5H 0.8997
332 AES 0.8996
333 E5X 0.8995
334 0SY 0.8994
335 AJG 0.8994
336 TIA 0.8993
337 LJ3 0.8992
338 ZRK 0.8992
339 72D 0.8992
340 8ZE 0.8991
341 1ZC 0.8990
342 5GV 0.8988
343 6P3 0.8988
344 ZME 0.8985
345 BSA 0.8984
346 EQA 0.8981
347 3W8 0.8980
348 K4V 0.8980
349 Z70 0.8979
350 LGT 0.8976
351 EOU 0.8976
352 JX7 0.8976
353 BPN 0.8975
354 52C 0.8975
355 LLH 0.8974
356 9UL 0.8973
357 5TT 0.8973
358 2BG 0.8973
359 HSO 0.8973
360 PQT 0.8972
361 A7K 0.8971
362 344 0.8970
363 4JQ 0.8969
364 6C8 0.8968
365 V1T 0.8967
366 JF5 0.8966
367 P4L 0.8963
368 AH9 0.8961
369 7MX 0.8961
370 1VK 0.8960
371 9BF 0.8959
372 VC3 0.8958
373 1AJ 0.8958
374 TGX 0.8956
375 TOH 0.8956
376 JA5 0.8956
377 N3W 0.8955
378 J9Q 0.8955
379 5GT 0.8953
380 1A5 0.8950
381 1ER 0.8950
382 EVF 0.8950
383 9NB 0.8949
384 9ZE 0.8949
385 IPO 0.8949
386 ZEC 0.8949
387 5XC 0.8947
388 N91 0.8946
389 R2P 0.8946
390 SKF 0.8945
391 OHJ 0.8943
392 R9Y 0.8943
393 4NB 0.8943
394 IAC 0.8943
395 TYE 0.8942
396 FQX 0.8942
397 A5Q 0.8941
398 SB7 0.8940
399 WVV 0.8940
400 LSQ 0.8939
401 0W1 0.8938
402 XIY 0.8938
403 UA5 0.8937
404 KDG 0.8937
405 SSY 0.8936
406 LR8 0.8935
407 3VX 0.8934
408 N2Z 0.8934
409 9CA 0.8933
410 0HO 0.8931
411 DZA 0.8930
412 ITE 0.8930
413 49P 0.8930
414 IQ5 0.8928
415 IOP 0.8927
416 8XL 0.8926
417 U7E 0.8926
418 4FP 0.8926
419 A7N 0.8924
420 5VL 0.8924
421 OTR 0.8924
422 MQN 0.8922
423 BGU 0.8922
424 DDU 0.8922
425 6Q3 0.8921
426 P93 0.8920
427 K97 0.8920
428 2JX 0.8919
429 J1K 0.8919
430 FTV 0.8918
431 LNR 0.8917
432 0HN 0.8914
433 DE5 0.8912
434 1KN 0.8912
435 5GU 0.8912
436 F16 0.8911
437 1IT 0.8911
438 36E 0.8911
439 4CF 0.8909
440 EUE 0.8909
441 ARG 0.8909
442 TR4 0.8908
443 S0E 0.8907
444 4WL 0.8907
445 ESI 0.8907
446 HJ7 0.8906
447 SLS 0.8905
448 E1T 0.8905
449 JGB 0.8904
450 30G 0.8903
451 15N 0.8901
452 ENW 0.8900
453 6C9 0.8898
454 2LW 0.8898
455 5TY 0.8898
456 1HR 0.8896
457 AKG 0.8896
458 YPN 0.8894
459 DAH 0.8894
460 6NT 0.8892
461 X11 0.8892
462 97T 0.8891
463 VFM 0.8890
464 GJP 0.8890
465 AMR 0.8888
466 STX 0.8887
467 GOJ 0.8886
468 0OY 0.8885
469 SOV 0.8883
470 SOR 0.8883
471 4NS 0.8882
472 AZM 0.8882
473 ISZ 0.8882
474 II4 0.8882
475 FUD 0.8881
476 SQ4 0.8878
477 7UZ 0.8876
478 ATX 0.8876
479 C4E 0.8875
480 HX8 0.8874
481 4Z9 0.8874
482 CS2 0.8874
483 3W6 0.8873
484 3W3 0.8873
485 4NM 0.8873
486 E4P 0.8873
487 S2P 0.8872
488 J9T 0.8871
489 THU 0.8869
490 4TB 0.8868
491 ES2 0.8868
492 KTW 0.8868
493 2BX 0.8867
494 JPQ 0.8867
495 259 0.8867
496 PBA 0.8866
497 A6Z 0.8865
498 KWV 0.8865
499 RQD 0.8864
500 37E 0.8863
501 F63 0.8862
502 S0A 0.8862
503 5VU 0.8862
504 0TU 0.8861
505 ONR 0.8860
506 B40 0.8860
507 RP3 0.8859
508 AJ1 0.8859
509 XRX 0.8859
510 88L 0.8859
511 S7D 0.8858
512 KCH 0.8857
513 RCV 0.8854
514 JG8 0.8854
515 6J5 0.8854
516 1BN 0.8852
517 5QY 0.8850
518 4BZ 0.8850
519 8NX 0.8849
520 GCO 0.8849
521 GB4 0.8849
522 5OO 0.8848
523 BHO 0.8847
524 PH2 0.8846
525 2P3 0.8846
526 6C5 0.8846
527 2ZM 0.8845
528 AVX 0.8843
529 Q06 0.8843
530 2J1 0.8842
531 4P5 0.8842
532 1SF 0.8841
533 NFZ 0.8841
534 EAT 0.8841
535 KWB 0.8840
536 AHN 0.8839
537 ZHA 0.8839
538 7FU 0.8838
539 EV2 0.8838
540 OA1 0.8838
541 5TO 0.8837
542 KJU 0.8837
543 SRO 0.8837
544 L2K 0.8836
545 1X4 0.8834
546 0FR 0.8833
547 FYR 0.8833
548 HBO 0.8832
549 68B 0.8831
550 27B 0.8830
551 VXX 0.8830
552 K34 0.8830
553 92P 0.8829
554 E9S 0.8828
555 JB8 0.8828
556 2GQ 0.8828
557 ANC 0.8826
558 GJZ 0.8825
559 0ON 0.8824
560 VFG 0.8824
561 CNI 0.8824
562 M1Z 0.8823
563 6NI 0.8823
564 CSN 0.8822
565 NIR 0.8822
566 2O8 0.8822
567 JWS 0.8821
568 D1Y 0.8821
569 3D8 0.8820
570 E1P 0.8819
571 S0W 0.8818
572 TXW 0.8817
573 FCW 0.8817
574 5RP 0.8816
575 8WO 0.8814
576 URO 0.8814
577 GGB 0.8813
578 DXK 0.8812
579 PRO GLY 0.8811
580 0F9 0.8810
581 DUR 0.8809
582 NAG 0.8809
583 S2G 0.8809
584 4ZA 0.8808
585 4MB 0.8808
586 1FE 0.8807
587 4Z1 0.8807
588 ZEA 0.8806
589 OGA 0.8806
590 6QF 0.8805
591 268 0.8804
592 X6P 0.8803
593 NYL 0.8803
594 F2W 0.8802
595 VGS 0.8800
596 GO8 0.8799
597 CFI 0.8799
598 650 0.8798
599 HL6 0.8797
600 3NY 0.8796
601 Q04 0.8795
602 PKU 0.8795
603 6C4 0.8794
604 J38 0.8794
605 0OO 0.8794
606 0OK 0.8792
607 68A 0.8791
608 4VY 0.8791
609 7MU 0.8790
610 4RU 0.8790
611 JBZ 0.8789
612 613 0.8789
613 MMS 0.8788
614 3PF 0.8788
615 HHI 0.8788
616 4NP 0.8787
617 CLW 0.8786
618 535 0.8785
619 D25 0.8784
620 IOS 0.8784
621 JAW 0.8783
622 8W9 0.8783
623 CIR 0.8782
624 CFA 0.8782
625 K2T 0.8781
626 SJK 0.8780
627 F40 0.8779
628 52F 0.8778
629 7ZL 0.8778
630 L14 0.8778
631 3A9 0.8777
632 9JT 0.8776
633 XOG 0.8776
634 SSC 0.8776
635 JDN 0.8775
636 B41 0.8774
637 DHI 0.8773
638 1P8 0.8773
639 OOG 0.8773
640 DAR 0.8772
641 TZM 0.8771
642 HPP 0.8771
643 MXD 0.8770
644 2UB 0.8770
645 A51 0.8769
646 PTB 0.8767
647 11X 0.8766
648 YTX 0.8766
649 ING 0.8765
650 PHI 0.8764
651 API 0.8764
652 152 0.8764
653 069 0.8763
654 SZ7 0.8763
655 RUY 0.8762
656 GRQ 0.8760
657 2K8 0.8759
658 5NI 0.8758
659 GXD 0.8758
660 4ZF 0.8757
661 OW7 0.8757
662 W29 0.8755
663 OJD 0.8754
664 S60 0.8753
665 AMH 0.8752
666 HHS 0.8752
667 MAJ 0.8752
668 FER 0.8751
669 KW7 0.8750
670 MS0 0.8750
671 5DS 0.8749
672 7QS 0.8749
673 4NZ 0.8747
674 EXD 0.8746
675 PIQ 0.8746
676 1OS 0.8745
677 2B4 0.8745
678 1WC 0.8744
679 6RQ 0.8744
680 HHR 0.8744
681 4JE 0.8744
682 MTL 0.8744
683 TPA 0.8743
684 RD4 0.8743
685 JP2 0.8742
686 RSV 0.8742
687 DRG 0.8742
688 12T 0.8742
689 EZL 0.8739
690 HA5 0.8739
691 0FK 0.8738
692 LOT 0.8738
693 ABI 0.8737
694 2HU 0.8737
695 90G 0.8737
696 AJY 0.8737
697 0DF 0.8737
698 2HG 0.8736
699 WCU 0.8736
700 3N1 0.8735
701 N7I 0.8735
702 C9M 0.8734
703 P9E 0.8733
704 JF8 0.8733
705 HH6 0.8731
706 N2M 0.8728
707 NIZ 0.8727
708 GWM 0.8726
709 2UZ 0.8725
710 5WK 0.8725
711 7QD 0.8724
712 64Z 0.8723
713 ZYQ 0.8723
714 X1R 0.8723
715 THA 0.8723
716 H42 0.8723
717 YIE 0.8722
718 TEG 0.8721
719 DVQ 0.8721
720 FBF 0.8721
721 FBB 0.8720
722 S7V 0.8720
723 2HQ 0.8720
724 D48 0.8719
725 1HN 0.8719
726 Z13 0.8718
727 YE7 0.8718
728 EGV 0.8716
729 PNP 0.8716
730 1XA 0.8715
731 173 0.8715
732 SYV 0.8712
733 Y4L 0.8712
734 NE2 0.8712
735 ODO 0.8711
736 U2Z 0.8711
737 JVD 0.8710
738 N0Z 0.8710
739 IS2 0.8709
740 ZYR 0.8707
741 Q9T 0.8706
742 NY4 0.8705
743 B4O 0.8704
744 FBM 0.8704
745 GNM 0.8703
746 GLO 0.8702
747 657 0.8701
748 3QO 0.8699
749 GAE 0.8698
750 4AF 0.8695
751 TID 0.8694
752 47V 0.8692
753 IYR 0.8691
754 S8G 0.8690
755 F9Y 0.8690
756 55D 0.8686
757 S0F 0.8686
758 7Q1 0.8685
759 2FQ 0.8685
760 CBE 0.8683
761 0OL 0.8682
762 ANF 0.8680
763 1FD 0.8680
764 RVE 0.8679
765 PZ8 0.8675
766 LR5 0.8675
767 RYV 0.8675
768 0XR 0.8675
769 5WZ 0.8674
770 CIY 0.8674
771 4MP 0.8674
772 78U 0.8671
773 TSS 0.8671
774 H75 0.8670
775 36R 0.8670
776 M4S 0.8669
777 E79 0.8668
778 1EB 0.8668
779 2O6 0.8667
780 BNF 0.8665
781 KPV 0.8665
782 UN1 0.8664
783 F18 0.8664
784 SSB 0.8662
785 GZL 0.8662
786 OLU 0.8661
787 9CE 0.8660
788 PEY 0.8659
789 OCA 0.8659
790 7EH 0.8658
791 QMP 0.8657
792 AG2 0.8654
793 5SP 0.8652
794 F02 0.8652
795 011 0.8651
796 GLY GLY GLY 0.8650
797 F1X 0.8650
798 ONH 0.8649
799 6H2 0.8649
800 SN4 0.8648
801 R9J 0.8647
802 SAF 0.8647
803 GXG 0.8646
804 SHI 0.8643
805 4CM 0.8643
806 SQ7 0.8641
807 F9P 0.8639
808 K82 0.8638
809 N8Y 0.8637
810 LYS 0.8637
811 AA 0.8636
812 2JM 0.8636
813 LDC 0.8635
814 GLU 0.8635
815 A5P 0.8632
816 GZV 0.8632
817 RBV 0.8631
818 AOY 0.8631
819 6XA 0.8630
820 CKA 0.8630
821 MJW 0.8629
822 PHU 0.8628
823 8HC 0.8627
824 NGA 0.8625
825 DEZ 0.8624
826 R52 0.8623
827 JB5 0.8621
828 F31 0.8620
829 LR2 0.8620
830 HBI 0.8619
831 BL0 0.8618
832 WV7 0.8617
833 CC5 0.8614
834 GLN 0.8614
835 N8Z 0.8614
836 BZ3 0.8609
837 ENV 0.8602
838 J5I 0.8601
839 3AE 0.8600
840 ACA 0.8600
841 7UC 0.8600
842 G3E 0.8600
843 0XT 0.8599
844 MR6 0.8597
845 GVA 0.8596
846 WS7 0.8596
847 U13 0.8596
848 SE2 0.8594
849 OVM 0.8591
850 VGD 0.8590
851 JFS 0.8589
852 AEG 0.8588
853 9FE 0.8586
854 7L4 0.8584
855 2UD 0.8580
856 NDD 0.8579
857 6J9 0.8574
858 XDL XYP 0.8573
859 DPT 0.8572
860 ES5 0.8572
861 3SU 0.8570
862 8V8 0.8570
863 RYY 0.8570
864 4CN 0.8568
865 26P 0.8567
866 ZYX 0.8566
867 A18 0.8566
868 FZ0 0.8565
869 ET2 0.8562
870 2JJ 0.8558
871 39O 0.8557
872 9KZ 0.8556
873 CUQ 0.8554
874 54X 0.8549
875 MAH 0.8547
876 TZP 0.8545
877 DER 0.8545
878 1OT 0.8541
879 AM4 0.8540
880 03V 0.8539
881 MF3 0.8534
882 6DH 0.8533
883 JF2 0.8530
884 ENG 0.8524
885 JGY 0.8523
886 OCZ 0.8523
887 5WN 0.8521
888 DJN 0.8517
889 3XR 0.8516
890 DXP 0.8507
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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