Receptor
PDB id Resolution Class Description Source Keywords
3AVJ 1.7 Å EC: 2.7.7.- CRYSTAL STRUCTURES OF NOVEL ALLOSTERIC PEPTIDE INHIBITORS OF INTEGRASE IN THE LEDGF BINDING SITE HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEIN-PROTEIN INTERACTIONS HIV RECOMBINATION-INHIBITOR C
Ref.: CRYSTAL STRUCTURES OF NOVEL ALLOSTERIC PEPTIDE INHI HIV INTEGRASE IDENTIFY NEW INTERACTIONS AT THE LEDG SITE. CHEMBIOCHEM V. 12 2311 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY A:3;
B:2;
B:214;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
60.052 C2 H4 O2 CC(=O...
ALA LEU LYS ILE ASP ASN MET ASP D:1;
F:1;
Valid;
Valid;
none;
none;
submit data
903.069 n/a S(CCC...
CL A:213;
B:213;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
SO4 A:2;
A:4;
A:5;
A:7;
B:1;
B:3;
B:6;
B:8;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
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.- 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 (142)
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 4CEB Kd = 1080 uM ZSV C32 H35 N2 O8 COc1ccc(cc....
3 3AVG - ALA ASP LYS ILE ASP ASN LEU ASP n/a n/a
4 4CIE - Y7N C24 H26 N2 O5 c1ccc2c(c1....
5 4LH5 ic50 = 0.23 uM LF0 C25 H27 N O4 Cc1c(c(c2c....
6 5OI8 ic50 = 0.21 uM 9VN C24 H31 N O3 S Cc1c(c(c(s....
7 3NFA - CBJ C18 H12 Br N O6 c1cc2c(cc1....
8 3ZSZ - OM2 C22 H27 N2 O5 CC[C@H](C)....
9 4DMN ic50 = 2.3 uM 0L9 C19 H15 Br Cl N O3 Cc1c(c(c2c....
10 3L3V - SUC C12 H22 O11 C([C@@H]1[....
11 4CJL - 9PA C20 H30 N2 O5 CC(C)C[C@@....
12 3AVA ic50 = 39.7 uM ALA LEU LYS ILE ASP ASN LEU ASP n/a n/a
13 4CF0 - O5U C28 H34 N2 O7 c1ccc2c(c1....
14 4AHT - Q6T C8 H6 O4 c1cc(c2c(c....
15 4O5B - LF9 C26 H26 Cl N3 O3 Cc1c(c(c(n....
16 4CER - VL4 C27 H32 N2 O7 CN(Cc1cccc....
17 4CFA - WOP C26 H25 N3 O6 CN(Cc1ccc2....
18 4CJT - HLR C7 H6 N2 O c1ccc2c(c1....
19 4CJ3 - E4F C23 H26 N2 O5 c1ccc2c(c1....
20 4CGF - UJ6 C17 H13 N O5 c1ccc2c(c1....
21 4CJF - RVN C17 H11 N O5 c1ccc2c(c1....
22 5KGW - 7SK C24 H27 N O4 CC(C)(C)O[....
23 3ZSW - ZSW C28 H35 N2 O7 CC[C@@H](C....
24 4O55 ic50 = 5 uM LF9 C26 H26 Cl N3 O3 Cc1c(c(c(n....
25 4E1N ic50 = 19 nM TQX C26 H28 F N O4 Cc1c(cc(c2....
26 4CEO - G0T C30 H32 N2 O8 CN(Cc1cccc....
27 3NF7 ic50 = 340 uM CIW C17 H12 Cl N O5 c1cc2c(cc1....
28 3AO2 Kd = 0.17 mM AVX C11 H10 Br N3 O2 Cn1c(cc(n1....
29 3ZT4 Kd = 1375 uM ZT2 C18 H12 O5 c1ccc2c(c1....
30 4OVL - 1TD C16 H11 N O3 c1ccc2c(c1....
31 5KRS - 6XI C9 H7 N O2 S c1ccn(c1)c....
32 3AVN - SER HIS LYS ILE ASP ASN LEU ASP n/a n/a
33 4CHY - C5Q C17 H13 N O4 c1ccc2c(c1....
34 3ZSR - O3N C31 H38 N2 O7 C=CCN(Cc1c....
35 4CGI Kd = 752 uM NZL C24 H28 N2 O5 c1ccc2c(c1....
36 3VQE - FMQ C11 H11 F N2 O Cc1c(cnn1c....
37 3AVI - SER LEU LYS ILE ASP ASN MET ASP n/a n/a
38 3VQP - DBJ C9 H10 O3 c1cc(c2c(c....
39 4CK2 - NVU C9 H7 N O3 c1ccc2c(c1....
40 4CJW - CBJ C18 H12 Br N O6 c1cc2c(cc1....
41 3VQ7 - SUC C12 H22 O11 C([C@@H]1[....
42 6NCJ ic50 = 0.024 uM KJJ C35 H41 F N2 O4 Cc1c(cc(c2....
43 4CES - NFW C27 H28 N2 O8 CN(Cc1cccc....
44 4CF2 - 3GM C26 H30 N2 O7 c1ccc2c(c1....
45 3AVH - ALA ARG LYS ILE ASP ASN LEU ASP n/a n/a
46 3ZSX - N44 C27 H25 N2 O5 C=CCN(Cc1c....
47 3AVC - SER ASP LYS ILE ASP ASN LEU ASP n/a n/a
48 4O0J ic50 = 13 uM LF8 C27 H30 Cl N O3 Cc1ccc(cc1....
49 3AVM - SER ARG LYS ILE ASP ASN LEU ASP n/a n/a
50 4AHU - ICO C9 H7 N O2 c1ccc2c(c1....
51 5KRT - 6W6 C9 H5 Cl2 N O2 S c1cc(n(c1C....
52 3AVB ic50 = 85.2 uM SER LEU LYS ILE ASP ASN LEU ASP n/a n/a
53 4CJR Kd = 793 uM FYM C27 H28 N2 O7 CN(Cc1cccc....
54 4AHS - AKH C9 H6 O3 c1cc2ccoc2....
55 4CIF - JDX C26 H28 N2 O5 CN(Cc1cccc....
56 3VQ6 - BCK C11 H12 N2 O Cn1c(c(cn1....
57 3ZT0 Kd = 595 nM ZT0 C26 H27 N2 O6 C[NH+](Cc1....
58 3AO5 Kd = 5.9 mM BBY C11 H10 Br N3 O2 Cn1c(cc(n1....
59 4NYF Kd = 49 nM 4BI C22 H22 Cl N O3 Cc1c(c(c2c....
60 4CK3 Kd = 268 uM K1T C19 H28 N2 O5 CC(C)C[C@@....
61 4CEE - B0T C26 H32 N2 O7 CC[C@H](C)....
62 4AH9 - 0MB C13 H16 N4 S c1ccc(cc1)....
63 4TSX Kd = 10.3 uM LF0 C25 H27 N O4 Cc1c(c(c2c....
64 4CJQ Kd = 256 uM VXO C25 H28 N2 O5 CC(C)C[C@@....
65 5OI5 ic50 = 0.19 uM 9VK C24 H31 N O3 S Cc1c(c(c(s....
66 1HYZ ic50 = 380 uM TTO C24 H20 As O2 c1ccc(cc1)....
67 4CF1 - IY7 C27 H32 N2 O7 c1ccc2c(c1....
68 4CE9 - O3N C31 H38 N2 O7 C=CCN(Cc1c....
69 3AO4 Kd = 8.5 mM 833 C11 H11 N3 O2 Cn1c(cc(n1....
70 3ZT2 Kd = 1375 uM ZT2 C18 H12 O5 c1ccc2c(c1....
71 4CFB - OM3 C25 H31 N2 O5 C[N@H+](Cc....
72 3VQD - MOK C11 H9 N O3 Cc1c(c(no1....
73 4CHP - IMV C17 H13 N O5 c1ccc2c(c1....
74 3ZT1 - OM1 C25 H25 N2 O6 COc1ccc(cc....
75 3VQ9 - FBB C7 H5 F N2 S c1cc2c(cc1....
76 3VQC - MPK C11 H11 N O2 Cc1c(c(no1....
77 3ZSV - ZSV C32 H35 N2 O8 COc1ccc(cc....
78 4CJP - 4D2 C21 H24 N2 O5 CC(C)C[C@@....
79 4CGG - K5Q C22 H19 N O7 c1ccc2c(c1....
80 6NUJ - L3D C27 H26 N2 O4 Cc1c(c(c2c....
81 4CFC - 7NV C23 H27 N3 O6 CCCCNC(=O)....
82 4CEF - D0T C29 H30 N2 O7 CN(Cc1cccc....
83 3AO1 Kd = 5.5 mM BZX C7 H6 O3 c1cc2c(cc1....
84 3ZT3 Kd = 1435 uM ZT4 C18 H14 O5 c1ccc2c(c1....
85 4CHO - U2Z C12 H15 N3 O Cc1cc(nn1c....
86 3NF9 ic50 = 290 uM CD9 C17 H12 Cl N O5 c1cc2c(cc1....
87 1HYV ic50 > 5 mM TTA C24 H20 As c1ccc(cc1)....
88 3ZSQ Kd = 10.9 uM O4N C31 H34 N2 O6 CCC[C@@H](....
89 4CGD - 8P3 C16 H13 N O3 c1ccc2c(c1....
90 4CF9 - 5EY C22 H20 O7 c1ccc2c(c1....
91 3AVK - SER LEU LYS ILE ASP ASN GLU ASP n/a n/a
92 4CEC - 2SS C29 H34 N2 O7 C=CCN(Cc1c....
93 4CHQ - CWU C18 H16 O5 c1ccc2c(c1....
94 5HRR - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
95 4CGJ - NZL C24 H28 N2 O5 c1ccc2c(c1....
96 3VQB - FBG C9 H7 F O4 c1c(cc(c2c....
97 4GVM ic50 = 1.49 uM LF2 C22 H21 Br Cl N O3 Cc1c(c(c2c....
98 3VQQ - BTE C6 H5 N3 S c1cc(c2c(c....
99 3AVJ - ALA LEU LYS ILE ASP ASN MET ASP n/a n/a
100 4CFD - S8Y C23 H27 N3 O6 CC(C)(C)NC....
101 4JLH ic50 = 15.6 uM 0L9 C19 H15 Br Cl N O3 Cc1c(c(c2c....
102 4CJK - H39 C21 H26 N2 O5 CC(C)C[C@@....
103 4CF8 - V7H C28 H28 N2 O7 c1ccc(cc1)....
104 4CK1 - OM1 C25 H25 N2 O6 COc1ccc(cc....
105 4CHN - ONZ C10 H9 N O5 c1cc(c2c(c....
106 4OJR - 2SQ C26 H28 F N O5 Cc1c(cc(c2....
107 4ID1 - LF0 C25 H27 N O4 Cc1c(c(c2c....
108 3VQ8 - BCU C10 H12 O2 c1ccc2c(c1....
109 3OVN Kd = 2.8 mM MPV C8 H9 N3 S Cn1c(cc(n1....
110 3VQ4 - 0NX C10 H9 N O2 c1ccc(cc1)....
111 4CHZ - H75 C13 H13 Br N2 O c1cc(ccc1N....
112 1QS4 ic50 = 2.3 uM 100 C12 H8 Cl N5 O2 c1cc2c(cc1....
113 4CIG Kd = 214 uM X0P C30 H30 N2 O5 CN(Cc1cccc....
114 6EB1 ic50 = 4.65 uM J3M C30 H29 N O4 CC(C)(C)O[....
115 5HRS - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
116 3AV9 ic50 = 435 uM SER ALA LYS ILE ASP ASN LEU ASP n/a n/a
117 4CED - 9NS C29 H30 N2 O8 C=CCN(Cc1c....
118 4CEZ - O3N C31 H38 N2 O7 C=CCN(Cc1c....
119 4AHR - I2E C10 H10 O4 c1cc2c(cc1....
120 3ZSO Kd = 7.6 uM O2N C35 H34 N2 O7 COc1ccc(cc....
121 5HRP - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
122 3AO3 - BMC C12 H10 N2 O4 Cn1c(cc(n1....
123 5OI2 ic50 = 0.17 uM 9VN C24 H31 N O3 S Cc1c(c(c(s....
124 4CJ4 Kd = 432 uM S3G C21 H24 N2 O5 CC(C)C[C@@....
125 4CJS - L0Y C26 H32 N2 O5 CN(Cc1cccc....
126 3ZCM Kd = 519 uM PX3 C28 H28 N2 O6 COc1ccc(cc....
127 3NF6 ic50 = 295 uM IMV C17 H13 N O5 c1ccc2c(c1....
128 4CEA - ZSW C28 H35 N2 O7 CC[C@@H](C....
129 4CJE - Q31 C20 H25 N3 O5 CC(C)C[C@@....
130 4CJ5 Kd = 200 uM 4VW C22 H26 N2 O5 CC(C)C[C@@....
131 3AVL ic50 = 65.8 uM ALA THR LYS ILE ASP ASN LEU ASP n/a n/a
132 4CGH - LOZ C22 H24 N2 O5 c1ccc2c(c1....
133 3NF8 - CDQ C18 H14 Cl N O5 c1cc2c(cc1....
134 3VQA - MWP C8 H7 N O2 S c1cc2c(cc1....
135 6EB2 ic50 = 0.48 uM J3P C34 H33 N3 O4 CC(C)(C)O[....
136 4CJV - IV2 C8 H7 Cl N2 S Cc1c(ccc2c....
137 3AVF ic50 = 295 uM ASP LEU LYS ILE ASP ASN LEU ASP n/a n/a
138 5OIA ic50 = 0.17 uM 9VK C24 H31 N O3 S Cc1c(c(c(s....
139 3ZSY - OM3 C25 H31 N2 O5 C[N@H+](Cc....
140 4CEQ - QCH C29 H36 N2 O7 CN(Cc1cccc....
141 3VQ5 - MMJ C12 H14 N2 S Cc1c(sc(n1....
142 4AHV - Z5P C10 H11 N3 c1ccc(c(c1....
70% Homology Family (144)
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 4CEB Kd = 1080 uM ZSV C32 H35 N2 O8 COc1ccc(cc....
3 3AVG - ALA ASP LYS ILE ASP ASN LEU ASP n/a n/a
4 4CIE - Y7N C24 H26 N2 O5 c1ccc2c(c1....
5 4LH5 ic50 = 0.23 uM LF0 C25 H27 N O4 Cc1c(c(c2c....
6 5OI8 ic50 = 0.21 uM 9VN C24 H31 N O3 S Cc1c(c(c(s....
7 3NFA - CBJ C18 H12 Br N O6 c1cc2c(cc1....
8 3ZSZ - OM2 C22 H27 N2 O5 CC[C@H](C)....
9 4DMN ic50 = 2.3 uM 0L9 C19 H15 Br Cl N O3 Cc1c(c(c2c....
10 3L3V - SUC C12 H22 O11 C([C@@H]1[....
11 4CJL - 9PA C20 H30 N2 O5 CC(C)C[C@@....
12 3AVA ic50 = 39.7 uM ALA LEU LYS ILE ASP ASN LEU ASP n/a n/a
13 4CF0 - O5U C28 H34 N2 O7 c1ccc2c(c1....
14 4AHT - Q6T C8 H6 O4 c1cc(c2c(c....
15 4O5B - LF9 C26 H26 Cl N3 O3 Cc1c(c(c(n....
16 4CER - VL4 C27 H32 N2 O7 CN(Cc1cccc....
17 4CFA - WOP C26 H25 N3 O6 CN(Cc1ccc2....
18 4CJT - HLR C7 H6 N2 O c1ccc2c(c1....
19 4CJ3 - E4F C23 H26 N2 O5 c1ccc2c(c1....
20 4CGF - UJ6 C17 H13 N O5 c1ccc2c(c1....
21 4CJF - RVN C17 H11 N O5 c1ccc2c(c1....
22 5KGW - 7SK C24 H27 N O4 CC(C)(C)O[....
23 3ZSW - ZSW C28 H35 N2 O7 CC[C@@H](C....
24 4O55 ic50 = 5 uM LF9 C26 H26 Cl N3 O3 Cc1c(c(c(n....
25 4E1N ic50 = 19 nM TQX C26 H28 F N O4 Cc1c(cc(c2....
26 4CEO - G0T C30 H32 N2 O8 CN(Cc1cccc....
27 3NF7 ic50 = 340 uM CIW C17 H12 Cl N O5 c1cc2c(cc1....
28 3AO2 Kd = 0.17 mM AVX C11 H10 Br N3 O2 Cn1c(cc(n1....
29 3ZT4 Kd = 1375 uM ZT2 C18 H12 O5 c1ccc2c(c1....
30 4OVL - 1TD C16 H11 N O3 c1ccc2c(c1....
31 5KRS - 6XI C9 H7 N O2 S c1ccn(c1)c....
32 3AVN - SER HIS LYS ILE ASP ASN LEU ASP n/a n/a
33 4CHY - C5Q C17 H13 N O4 c1ccc2c(c1....
34 3ZSR - O3N C31 H38 N2 O7 C=CCN(Cc1c....
35 4CGI Kd = 752 uM NZL C24 H28 N2 O5 c1ccc2c(c1....
36 3VQE - FMQ C11 H11 F N2 O Cc1c(cnn1c....
37 3AVI - SER LEU LYS ILE ASP ASN MET ASP n/a n/a
38 3VQP - DBJ C9 H10 O3 c1cc(c2c(c....
39 4CK2 - NVU C9 H7 N O3 c1ccc2c(c1....
40 4CJW - CBJ C18 H12 Br N O6 c1cc2c(cc1....
41 3VQ7 - SUC C12 H22 O11 C([C@@H]1[....
42 6NCJ ic50 = 0.024 uM KJJ C35 H41 F N2 O4 Cc1c(cc(c2....
43 4CES - NFW C27 H28 N2 O8 CN(Cc1cccc....
44 4CF2 - 3GM C26 H30 N2 O7 c1ccc2c(c1....
45 3AVH - ALA ARG LYS ILE ASP ASN LEU ASP n/a n/a
46 3ZSX - N44 C27 H25 N2 O5 C=CCN(Cc1c....
47 3AVC - SER ASP LYS ILE ASP ASN LEU ASP n/a n/a
48 4O0J ic50 = 13 uM LF8 C27 H30 Cl N O3 Cc1ccc(cc1....
49 3AVM - SER ARG LYS ILE ASP ASN LEU ASP n/a n/a
50 4AHU - ICO C9 H7 N O2 c1ccc2c(c1....
51 5KRT - 6W6 C9 H5 Cl2 N O2 S c1cc(n(c1C....
52 3AVB ic50 = 85.2 uM SER LEU LYS ILE ASP ASN LEU ASP n/a n/a
53 4CJR Kd = 793 uM FYM C27 H28 N2 O7 CN(Cc1cccc....
54 4AHS - AKH C9 H6 O3 c1cc2ccoc2....
55 4CIF - JDX C26 H28 N2 O5 CN(Cc1cccc....
56 3VQ6 - BCK C11 H12 N2 O Cn1c(c(cn1....
57 3ZT0 Kd = 595 nM ZT0 C26 H27 N2 O6 C[NH+](Cc1....
58 3AO5 Kd = 5.9 mM BBY C11 H10 Br N3 O2 Cn1c(cc(n1....
59 4NYF Kd = 49 nM 4BI C22 H22 Cl N O3 Cc1c(c(c2c....
60 4CK3 Kd = 268 uM K1T C19 H28 N2 O5 CC(C)C[C@@....
61 4CEE - B0T C26 H32 N2 O7 CC[C@H](C)....
62 4AH9 - 0MB C13 H16 N4 S c1ccc(cc1)....
63 4TSX Kd = 10.3 uM LF0 C25 H27 N O4 Cc1c(c(c2c....
64 4CJQ Kd = 256 uM VXO C25 H28 N2 O5 CC(C)C[C@@....
65 5OI5 ic50 = 0.19 uM 9VK C24 H31 N O3 S Cc1c(c(c(s....
66 1HYZ ic50 = 380 uM TTO C24 H20 As O2 c1ccc(cc1)....
67 4CF1 - IY7 C27 H32 N2 O7 c1ccc2c(c1....
68 4CE9 - O3N C31 H38 N2 O7 C=CCN(Cc1c....
69 3AO4 Kd = 8.5 mM 833 C11 H11 N3 O2 Cn1c(cc(n1....
70 3ZT2 Kd = 1375 uM ZT2 C18 H12 O5 c1ccc2c(c1....
71 4CFB - OM3 C25 H31 N2 O5 C[N@H+](Cc....
72 3VQD - MOK C11 H9 N O3 Cc1c(c(no1....
73 4CHP - IMV C17 H13 N O5 c1ccc2c(c1....
74 3ZT1 - OM1 C25 H25 N2 O6 COc1ccc(cc....
75 3VQ9 - FBB C7 H5 F N2 S c1cc2c(cc1....
76 3VQC - MPK C11 H11 N O2 Cc1c(c(no1....
77 3ZSV - ZSV C32 H35 N2 O8 COc1ccc(cc....
78 4CJP - 4D2 C21 H24 N2 O5 CC(C)C[C@@....
79 4CGG - K5Q C22 H19 N O7 c1ccc2c(c1....
80 6NUJ - L3D C27 H26 N2 O4 Cc1c(c(c2c....
81 4CFC - 7NV C23 H27 N3 O6 CCCCNC(=O)....
82 4CEF - D0T C29 H30 N2 O7 CN(Cc1cccc....
83 3AO1 Kd = 5.5 mM BZX C7 H6 O3 c1cc2c(cc1....
84 3ZT3 Kd = 1435 uM ZT4 C18 H14 O5 c1ccc2c(c1....
85 4CHO - U2Z C12 H15 N3 O Cc1cc(nn1c....
86 3NF9 ic50 = 290 uM CD9 C17 H12 Cl N O5 c1cc2c(cc1....
87 1HYV ic50 > 5 mM TTA C24 H20 As c1ccc(cc1)....
88 3ZSQ Kd = 10.9 uM O4N C31 H34 N2 O6 CCC[C@@H](....
89 4CGD - 8P3 C16 H13 N O3 c1ccc2c(c1....
90 4CF9 - 5EY C22 H20 O7 c1ccc2c(c1....
91 3AVK - SER LEU LYS ILE ASP ASN GLU ASP n/a n/a
92 4CEC - 2SS C29 H34 N2 O7 C=CCN(Cc1c....
93 4CHQ - CWU C18 H16 O5 c1ccc2c(c1....
94 5HRR - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
95 4CGJ - NZL C24 H28 N2 O5 c1ccc2c(c1....
96 3VQB - FBG C9 H7 F O4 c1c(cc(c2c....
97 4GVM ic50 = 1.49 uM LF2 C22 H21 Br Cl N O3 Cc1c(c(c2c....
98 3VQQ - BTE C6 H5 N3 S c1cc(c2c(c....
99 3AVJ - ALA LEU LYS ILE ASP ASN MET ASP n/a n/a
100 4CFD - S8Y C23 H27 N3 O6 CC(C)(C)NC....
101 4JLH ic50 = 15.6 uM 0L9 C19 H15 Br Cl N O3 Cc1c(c(c2c....
102 4CJK - H39 C21 H26 N2 O5 CC(C)C[C@@....
103 4CF8 - V7H C28 H28 N2 O7 c1ccc(cc1)....
104 4CK1 - OM1 C25 H25 N2 O6 COc1ccc(cc....
105 4CHN - ONZ C10 H9 N O5 c1cc(c2c(c....
106 4OJR - 2SQ C26 H28 F N O5 Cc1c(cc(c2....
107 4ID1 - LF0 C25 H27 N O4 Cc1c(c(c2c....
108 3VQ8 - BCU C10 H12 O2 c1ccc2c(c1....
109 3OVN Kd = 2.8 mM MPV C8 H9 N3 S Cn1c(cc(n1....
110 3VQ4 - 0NX C10 H9 N O2 c1ccc(cc1)....
111 4CHZ - H75 C13 H13 Br N2 O c1cc(ccc1N....
112 1QS4 ic50 = 2.3 uM 100 C12 H8 Cl N5 O2 c1cc2c(cc1....
113 4CIG Kd = 214 uM X0P C30 H30 N2 O5 CN(Cc1cccc....
114 6EB1 ic50 = 4.65 uM J3M C30 H29 N O4 CC(C)(C)O[....
115 5HRS - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
116 3AV9 ic50 = 435 uM SER ALA LYS ILE ASP ASN LEU ASP n/a n/a
117 4CED - 9NS C29 H30 N2 O8 C=CCN(Cc1c....
118 4CEZ - O3N C31 H38 N2 O7 C=CCN(Cc1c....
119 4AHR - I2E C10 H10 O4 c1cc2c(cc1....
120 3ZSO Kd = 7.6 uM O2N C35 H34 N2 O7 COc1ccc(cc....
121 5HRP - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
122 3AO3 - BMC C12 H10 N2 O4 Cn1c(cc(n1....
123 5OI2 ic50 = 0.17 uM 9VN C24 H31 N O3 S Cc1c(c(c(s....
124 4CJ4 Kd = 432 uM S3G C21 H24 N2 O5 CC(C)C[C@@....
125 4CJS - L0Y C26 H32 N2 O5 CN(Cc1cccc....
126 3ZCM Kd = 519 uM PX3 C28 H28 N2 O6 COc1ccc(cc....
127 3NF6 ic50 = 295 uM IMV C17 H13 N O5 c1ccc2c(c1....
128 4CEA - ZSW C28 H35 N2 O7 CC[C@@H](C....
129 4CJE - Q31 C20 H25 N3 O5 CC(C)C[C@@....
130 4CJ5 Kd = 200 uM 4VW C22 H26 N2 O5 CC(C)C[C@@....
131 3AVL ic50 = 65.8 uM ALA THR LYS ILE ASP ASN LEU ASP n/a n/a
132 4CGH - LOZ C22 H24 N2 O5 c1ccc2c(c1....
133 3NF8 - CDQ C18 H14 Cl N O5 c1cc2c(cc1....
134 3VQA - MWP C8 H7 N O2 S c1cc2c(cc1....
135 6EB2 ic50 = 0.48 uM J3P C34 H33 N3 O4 CC(C)(C)O[....
136 4CJV - IV2 C8 H7 Cl N2 S Cc1c(ccc2c....
137 3AVF ic50 = 295 uM ASP LEU LYS ILE ASP ASN LEU ASP n/a n/a
138 5OIA ic50 = 0.17 uM 9VK C24 H31 N O3 S Cc1c(c(c(s....
139 3ZSY - OM3 C25 H31 N2 O5 C[N@H+](Cc....
140 4CEQ - QCH C29 H36 N2 O7 CN(Cc1cccc....
141 3VQ5 - MMJ C12 H14 N2 S Cc1c(sc(n1....
142 4AHV - Z5P C10 H11 N3 c1ccc(c(c1....
143 4E1M ic50 = 215 nM TQ2 C24 H27 N O3 Cc1ccc(cc1....
144 5HRN - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
50% Homology Family (144)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 4CJU - JNS C16 H12 O4 c1ccc(cc1)....
2 4CEB Kd = 1080 uM ZSV C32 H35 N2 O8 COc1ccc(cc....
3 3AVG - ALA ASP LYS ILE ASP ASN LEU ASP n/a n/a
4 4CIE - Y7N C24 H26 N2 O5 c1ccc2c(c1....
5 4LH5 ic50 = 0.23 uM LF0 C25 H27 N O4 Cc1c(c(c2c....
6 5OI8 ic50 = 0.21 uM 9VN C24 H31 N O3 S Cc1c(c(c(s....
7 3NFA - CBJ C18 H12 Br N O6 c1cc2c(cc1....
8 3ZSZ - OM2 C22 H27 N2 O5 CC[C@H](C)....
9 4DMN ic50 = 2.3 uM 0L9 C19 H15 Br Cl N O3 Cc1c(c(c2c....
10 3L3V - SUC C12 H22 O11 C([C@@H]1[....
11 4CJL - 9PA C20 H30 N2 O5 CC(C)C[C@@....
12 3AVA ic50 = 39.7 uM ALA LEU LYS ILE ASP ASN LEU ASP n/a n/a
13 4CF0 - O5U C28 H34 N2 O7 c1ccc2c(c1....
14 4AHT - Q6T C8 H6 O4 c1cc(c2c(c....
15 4O5B - LF9 C26 H26 Cl N3 O3 Cc1c(c(c(n....
16 4CER - VL4 C27 H32 N2 O7 CN(Cc1cccc....
17 4CFA - WOP C26 H25 N3 O6 CN(Cc1ccc2....
18 4CJT - HLR C7 H6 N2 O c1ccc2c(c1....
19 4CJ3 - E4F C23 H26 N2 O5 c1ccc2c(c1....
20 4CGF - UJ6 C17 H13 N O5 c1ccc2c(c1....
21 4CJF - RVN C17 H11 N O5 c1ccc2c(c1....
22 5KGW - 7SK C24 H27 N O4 CC(C)(C)O[....
23 3ZSW - ZSW C28 H35 N2 O7 CC[C@@H](C....
24 4O55 ic50 = 5 uM LF9 C26 H26 Cl N3 O3 Cc1c(c(c(n....
25 4E1N ic50 = 19 nM TQX C26 H28 F N O4 Cc1c(cc(c2....
26 4CEO - G0T C30 H32 N2 O8 CN(Cc1cccc....
27 3NF7 ic50 = 340 uM CIW C17 H12 Cl N O5 c1cc2c(cc1....
28 3AO2 Kd = 0.17 mM AVX C11 H10 Br N3 O2 Cn1c(cc(n1....
29 3ZT4 Kd = 1375 uM ZT2 C18 H12 O5 c1ccc2c(c1....
30 4OVL - 1TD C16 H11 N O3 c1ccc2c(c1....
31 5KRS - 6XI C9 H7 N O2 S c1ccn(c1)c....
32 3AVN - SER HIS LYS ILE ASP ASN LEU ASP n/a n/a
33 4CHY - C5Q C17 H13 N O4 c1ccc2c(c1....
34 3ZSR - O3N C31 H38 N2 O7 C=CCN(Cc1c....
35 4CGI Kd = 752 uM NZL C24 H28 N2 O5 c1ccc2c(c1....
36 3VQE - FMQ C11 H11 F N2 O Cc1c(cnn1c....
37 3AVI - SER LEU LYS ILE ASP ASN MET ASP n/a n/a
38 3VQP - DBJ C9 H10 O3 c1cc(c2c(c....
39 4CK2 - NVU C9 H7 N O3 c1ccc2c(c1....
40 4CJW - CBJ C18 H12 Br N O6 c1cc2c(cc1....
41 3VQ7 - SUC C12 H22 O11 C([C@@H]1[....
42 6NCJ ic50 = 0.024 uM KJJ C35 H41 F N2 O4 Cc1c(cc(c2....
43 4CES - NFW C27 H28 N2 O8 CN(Cc1cccc....
44 4CF2 - 3GM C26 H30 N2 O7 c1ccc2c(c1....
45 3AVH - ALA ARG LYS ILE ASP ASN LEU ASP n/a n/a
46 3ZSX - N44 C27 H25 N2 O5 C=CCN(Cc1c....
47 3AVC - SER ASP LYS ILE ASP ASN LEU ASP n/a n/a
48 4O0J ic50 = 13 uM LF8 C27 H30 Cl N O3 Cc1ccc(cc1....
49 3AVM - SER ARG LYS ILE ASP ASN LEU ASP n/a n/a
50 4AHU - ICO C9 H7 N O2 c1ccc2c(c1....
51 5KRT - 6W6 C9 H5 Cl2 N O2 S c1cc(n(c1C....
52 3AVB ic50 = 85.2 uM SER LEU LYS ILE ASP ASN LEU ASP n/a n/a
53 4CJR Kd = 793 uM FYM C27 H28 N2 O7 CN(Cc1cccc....
54 4AHS - AKH C9 H6 O3 c1cc2ccoc2....
55 4CIF - JDX C26 H28 N2 O5 CN(Cc1cccc....
56 3VQ6 - BCK C11 H12 N2 O Cn1c(c(cn1....
57 3ZT0 Kd = 595 nM ZT0 C26 H27 N2 O6 C[NH+](Cc1....
58 3AO5 Kd = 5.9 mM BBY C11 H10 Br N3 O2 Cn1c(cc(n1....
59 4NYF Kd = 49 nM 4BI C22 H22 Cl N O3 Cc1c(c(c2c....
60 4CK3 Kd = 268 uM K1T C19 H28 N2 O5 CC(C)C[C@@....
61 4CEE - B0T C26 H32 N2 O7 CC[C@H](C)....
62 4AH9 - 0MB C13 H16 N4 S c1ccc(cc1)....
63 4TSX Kd = 10.3 uM LF0 C25 H27 N O4 Cc1c(c(c2c....
64 4CJQ Kd = 256 uM VXO C25 H28 N2 O5 CC(C)C[C@@....
65 5OI5 ic50 = 0.19 uM 9VK C24 H31 N O3 S Cc1c(c(c(s....
66 1HYZ ic50 = 380 uM TTO C24 H20 As O2 c1ccc(cc1)....
67 4CF1 - IY7 C27 H32 N2 O7 c1ccc2c(c1....
68 4CE9 - O3N C31 H38 N2 O7 C=CCN(Cc1c....
69 3AO4 Kd = 8.5 mM 833 C11 H11 N3 O2 Cn1c(cc(n1....
70 3ZT2 Kd = 1375 uM ZT2 C18 H12 O5 c1ccc2c(c1....
71 4CFB - OM3 C25 H31 N2 O5 C[N@H+](Cc....
72 3VQD - MOK C11 H9 N O3 Cc1c(c(no1....
73 4CHP - IMV C17 H13 N O5 c1ccc2c(c1....
74 3ZT1 - OM1 C25 H25 N2 O6 COc1ccc(cc....
75 3VQ9 - FBB C7 H5 F N2 S c1cc2c(cc1....
76 3VQC - MPK C11 H11 N O2 Cc1c(c(no1....
77 3ZSV - ZSV C32 H35 N2 O8 COc1ccc(cc....
78 4CJP - 4D2 C21 H24 N2 O5 CC(C)C[C@@....
79 4CGG - K5Q C22 H19 N O7 c1ccc2c(c1....
80 6NUJ - L3D C27 H26 N2 O4 Cc1c(c(c2c....
81 4CFC - 7NV C23 H27 N3 O6 CCCCNC(=O)....
82 4CEF - D0T C29 H30 N2 O7 CN(Cc1cccc....
83 3AO1 Kd = 5.5 mM BZX C7 H6 O3 c1cc2c(cc1....
84 3ZT3 Kd = 1435 uM ZT4 C18 H14 O5 c1ccc2c(c1....
85 4CHO - U2Z C12 H15 N3 O Cc1cc(nn1c....
86 3NF9 ic50 = 290 uM CD9 C17 H12 Cl N O5 c1cc2c(cc1....
87 1HYV ic50 > 5 mM TTA C24 H20 As c1ccc(cc1)....
88 3ZSQ Kd = 10.9 uM O4N C31 H34 N2 O6 CCC[C@@H](....
89 4CGD - 8P3 C16 H13 N O3 c1ccc2c(c1....
90 4CF9 - 5EY C22 H20 O7 c1ccc2c(c1....
91 3AVK - SER LEU LYS ILE ASP ASN GLU ASP n/a n/a
92 4CEC - 2SS C29 H34 N2 O7 C=CCN(Cc1c....
93 4CHQ - CWU C18 H16 O5 c1ccc2c(c1....
94 5HRR - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
95 4CGJ - NZL C24 H28 N2 O5 c1ccc2c(c1....
96 3VQB - FBG C9 H7 F O4 c1c(cc(c2c....
97 4GVM ic50 = 1.49 uM LF2 C22 H21 Br Cl N O3 Cc1c(c(c2c....
98 3VQQ - BTE C6 H5 N3 S c1cc(c2c(c....
99 3AVJ - ALA LEU LYS ILE ASP ASN MET ASP n/a n/a
100 4CFD - S8Y C23 H27 N3 O6 CC(C)(C)NC....
101 4JLH ic50 = 15.6 uM 0L9 C19 H15 Br Cl N O3 Cc1c(c(c2c....
102 4CJK - H39 C21 H26 N2 O5 CC(C)C[C@@....
103 4CF8 - V7H C28 H28 N2 O7 c1ccc(cc1)....
104 4CK1 - OM1 C25 H25 N2 O6 COc1ccc(cc....
105 4CHN - ONZ C10 H9 N O5 c1cc(c2c(c....
106 4OJR - 2SQ C26 H28 F N O5 Cc1c(cc(c2....
107 4ID1 - LF0 C25 H27 N O4 Cc1c(c(c2c....
108 3VQ8 - BCU C10 H12 O2 c1ccc2c(c1....
109 3OVN Kd = 2.8 mM MPV C8 H9 N3 S Cn1c(cc(n1....
110 3VQ4 - 0NX C10 H9 N O2 c1ccc(cc1)....
111 4CHZ - H75 C13 H13 Br N2 O c1cc(ccc1N....
112 1QS4 ic50 = 2.3 uM 100 C12 H8 Cl N5 O2 c1cc2c(cc1....
113 4CIG Kd = 214 uM X0P C30 H30 N2 O5 CN(Cc1cccc....
114 6EB1 ic50 = 4.65 uM J3M C30 H29 N O4 CC(C)(C)O[....
115 5HRS - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
116 3AV9 ic50 = 435 uM SER ALA LYS ILE ASP ASN LEU ASP n/a n/a
117 4CED - 9NS C29 H30 N2 O8 C=CCN(Cc1c....
118 4CEZ - O3N C31 H38 N2 O7 C=CCN(Cc1c....
119 4AHR - I2E C10 H10 O4 c1cc2c(cc1....
120 3ZSO Kd = 7.6 uM O2N C35 H34 N2 O7 COc1ccc(cc....
121 5HRP - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
122 3AO3 - BMC C12 H10 N2 O4 Cn1c(cc(n1....
123 5OI2 ic50 = 0.17 uM 9VN C24 H31 N O3 S Cc1c(c(c(s....
124 4CJ4 Kd = 432 uM S3G C21 H24 N2 O5 CC(C)C[C@@....
125 4CJS - L0Y C26 H32 N2 O5 CN(Cc1cccc....
126 3ZCM Kd = 519 uM PX3 C28 H28 N2 O6 COc1ccc(cc....
127 3NF6 ic50 = 295 uM IMV C17 H13 N O5 c1ccc2c(c1....
128 4CEA - ZSW C28 H35 N2 O7 CC[C@@H](C....
129 4CJE - Q31 C20 H25 N3 O5 CC(C)C[C@@....
130 4CJ5 Kd = 200 uM 4VW C22 H26 N2 O5 CC(C)C[C@@....
131 3AVL ic50 = 65.8 uM ALA THR LYS ILE ASP ASN LEU ASP n/a n/a
132 4CGH - LOZ C22 H24 N2 O5 c1ccc2c(c1....
133 3NF8 - CDQ C18 H14 Cl N O5 c1cc2c(cc1....
134 3VQA - MWP C8 H7 N O2 S c1cc2c(cc1....
135 6EB2 ic50 = 0.48 uM J3P C34 H33 N3 O4 CC(C)(C)O[....
136 4CJV - IV2 C8 H7 Cl N2 S Cc1c(ccc2c....
137 3AVF ic50 = 295 uM ASP LEU LYS ILE ASP ASN LEU ASP n/a n/a
138 5OIA ic50 = 0.17 uM 9VK C24 H31 N O3 S Cc1c(c(c(s....
139 3ZSY - OM3 C25 H31 N2 O5 C[N@H+](Cc....
140 4CEQ - QCH C29 H36 N2 O7 CN(Cc1cccc....
141 3VQ5 - MMJ C12 H14 N2 S Cc1c(sc(n1....
142 4AHV - Z5P C10 H11 N3 c1ccc(c(c1....
143 4E1M ic50 = 215 nM TQ2 C24 H27 N O3 Cc1ccc(cc1....
144 5HRN - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALA LEU LYS ILE ASP ASN MET ASP; Similar ligands found: 71
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA LEU LYS ILE ASP ASN MET ASP 1 1
2 ALA LEU LYS ILE ASP ASN LEU ASP 0.861702 0.92
3 SER LEU LYS ILE ASP ASN MET ASP 0.861386 0.943396
4 ALA ASP LYS ILE ASP ASN LEU ASP 0.831579 0.92
5 ASP LEU LYS ILE ASP ASN LEU ASP 0.77 0.92
6 ALA THR LYS ILE ASP ASN LEU ASP 0.747573 0.867925
7 SER LEU LYS ILE ASP ASN LEU ASP 0.737864 0.867925
8 SER ASP LYS ILE ASP ASN LEU ASP 0.728155 0.867925
9 ALA ARG LYS ILE ASP ASN LEU ASP 0.724771 0.807018
10 SER LEU LYS ILE ASP ASN GLU ASP 0.712963 0.867925
11 SER ALA LYS ILE ASP ASN LEU ASP 0.688073 0.867925
12 SER ARG LYS ILE ASP ASN LEU ASP 0.641026 0.766667
13 SER HIS LYS ILE ASP ASN LEU ASP 0.604839 0.741935
14 GLU LEU ASN ARG LYS MET ILE TYR MET 0.535714 0.765625
15 ILE LEU ASN ALA MET ILE ALA LYS ILE 0.512605 0.94
16 SER LEU LEU LYS LYS LEU LEU ASP 0.5 0.796296
17 GLN ILE LYS VAL ARG VAL ASP MET VAL 0.5 0.807018
18 ILE LEU ASN ALA MET ILE THR LYS ILE 0.492063 0.90566
19 ALA LEU ASP LYS TRP GLN ASN 0.491803 0.7
20 ILE LEU ASN ALA MET ILE VAL LYS ILE 0.484127 0.94
21 SER LEU LYS LEU MET THR THR VAL 0.482456 0.851852
22 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.481481 0.867925
23 ILE LEU MET GLU HIS ILE HIS LYS LEU 0.481203 0.783333
24 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.474138 0.867925
25 GLU LEU LYS ARG LYS MET ILE TYR MET 0.471429 0.71875
26 MET PHE SER ILE ASP ASN ILE LEU ALA 0.470149 0.839286
27 VAL LEU GLU ASP ARG ILE 0.46729 0.74
28 ALA SER ASN GLU ASP MET GLU THR MET 0.457627 0.851852
29 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.452381 0.851852
30 LEU PRO PHE ASP LYS THR THR ILE MET 0.449664 0.705882
31 GLU ILE ILE ASN PHE GLU LYS LEU 0.44697 0.814815
32 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.444444 0.793103
33 VAL ASP ASP ASP MET 0.444444 0.82
34 GLU THR LEU LEU ASP LEU ASP PHE LEU GLU 0.441441 0.735849
35 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.44 0.656716
36 THR PRO TYR ASP ILE ASN GLN MET LEU 0.44 0.710145
37 THR LYS THR ALA THR ILE ASN ALA SER 0.439024 0.814815
38 LYS ARG GLU ALA ILE VAL LYS ALA ASP GLU 0.439024 0.823529
39 ALA LYS ALA ILE ALA 0.435185 0.74
40 THR PRO GLN ASP LEU ASN THR MET LEU 0.434783 0.738462
41 PRO LYS THR PRO LYS LYS ALA LYS LYS LEU 0.434343 0.72549
42 ASN LEU LEU GLN LYS LYS 0.433628 0.803922
43 SER ILE ILE ASN PHE GLU LYS LEU 0.432836 0.803571
44 VAL THR THR ASP ILE GLN VAL LYS VAL 0.432 0.830189
45 ALA ILE GLU THR ASA 0.431193 0.716981
46 ASP GLU LEU GLU ILE LYS ALA TYR 0.42963 0.741379
47 CYS GLY ASP LEU LEU ASN LEU ASP LEU GLY 0.424528 0.803922
48 ALA SER ASN GLU ASN MET GLU THR MET 0.423729 0.851852
49 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.423313 0.720588
50 FME TYR PHE ILE ASN ILE LEU THR LEU 0.421429 0.766667
51 LYS MET ASP SEP PHE LEU ASP MET GLN LEU 0.42069 0.734375
52 LEU PRO PHE ASP LYS SER THR ILE MET 0.420382 0.695652
53 ALA THR ILE MET MET GLN ARG GLY 0.417391 0.78
54 LYS ALA LEU TYR ASN PHE ALA THR MET 0.413793 0.816667
55 TYR ASP GLN ILE IL0 ILE GLU 0.412698 0.672727
56 LYS ALA VAL TYR ASN LEU ALA THR MET 0.412587 0.844828
57 ALA ARG LYS LEU ASP 0.412281 0.719298
58 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.412162 0.677419
59 ASN ARG LEU ILE LEU THR GLY 0.411765 0.732143
60 LYS ASN LEU 0.411765 0.86
61 LEU LYS THR LYS LEU LEU 0.410714 0.759259
62 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.410596 0.661538
63 LYS VAL ILE THR PHE ILE ASP LEU 0.410448 0.785714
64 ALA LEU ASP LYS TRP ASP 0.407692 0.716667
65 GLU GLU GLU ASP GLY TPO MET LYS ARG ASN 0.405797 0.671642
66 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.405405 0.641791
67 LYS THR LYS LEU LEU 0.405405 0.759259
68 ALA PRO ALA LEU ARG VAL VAL LYS 0.403361 0.684211
69 THR PHE ALY SER ILE MET LYS 0.402778 0.762712
70 ASP GLU THR ASN LEU 0.401709 0.754717
71 TYR ASP GLN ILE LEU 0.401639 0.666667
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 97 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 97 residues
No: Leader PDB Ligand Sequence Similarity
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