Receptor
PDB id Resolution Class Description Source Keywords
4CEA 1.8 Å EC: 2.7.7.- INTERROGATING HIV INTEGRASE FOR COMPOUNDS THAT BIND- A SAMPL CHALLENGE HUMAN IMMUNODEFICIENCY VIRUS 1 TRANSFERASE STRUCTURE BASED DRUG DESIGN
Ref.: INTERROGATING HIV INTEGRASE FOR COMPOUNDS THAT BIND SAMPL CHALLENGE. J.COMPUT.AIDED MOL.DES. V. 28 347 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:1212;
A:1213;
B:1213;
A:1212;
B:1211;
A:1211;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ZSW B:1216;
A:1217;
Valid;
Valid;
none;
none;
submit data
511.587 C28 H35 N2 O7 CC[C@...
CL A:1214;
B:1214;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
GOL B:1215;
A:1216;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ACY A:1215;
Invalid;
none;
submit data
60.052 C2 H4 O2 CC(=O...
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 (138)
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 4CES - NFW C27 H28 N2 O8 CN(Cc1cccc....
43 4CF2 - 3GM C26 H30 N2 O7 c1ccc2c(c1....
44 3AVH - ALA ARG LYS ILE ASP ASN LEU ASP n/a n/a
45 3ZSX - N44 C27 H25 N2 O5 C=CCN(Cc1c....
46 3AVC - SER ASP LYS ILE ASP ASN LEU ASP n/a n/a
47 4O0J ic50 = 13 uM LF8 C27 H30 Cl N O3 Cc1ccc(cc1....
48 3AVM - SER ARG LYS ILE ASP ASN LEU ASP n/a n/a
49 4AHU - ICO C9 H7 N O2 c1ccc2c(c1....
50 5KRT - 6W6 C9 H5 Cl2 N O2 S c1cc(n(c1C....
51 3AVB ic50 = 85.2 uM SER LEU LYS ILE ASP ASN LEU ASP n/a n/a
52 4CJR Kd = 793 uM FYM C27 H28 N2 O7 CN(Cc1cccc....
53 4AHS - AKH C9 H6 O3 c1cc2ccoc2....
54 4CIF - JDX C26 H28 N2 O5 CN(Cc1cccc....
55 3VQ6 - BCK C11 H12 N2 O Cn1c(c(cn1....
56 3ZT0 Kd = 595 nM ZT0 C26 H27 N2 O6 C[NH+](Cc1....
57 3AO5 Kd = 5.9 mM BBY C11 H10 Br N3 O2 Cn1c(cc(n1....
58 4NYF Kd = 49 nM 4BI C22 H22 Cl N O3 Cc1c(c(c2c....
59 4CK3 Kd = 268 uM K1T C19 H28 N2 O5 CC(C)C[C@@....
60 4CEE - B0T C26 H32 N2 O7 CC[C@H](C)....
61 4AH9 - 0MB C13 H16 N4 S c1ccc(cc1)....
62 4TSX Kd = 10.3 uM LF0 C25 H27 N O4 Cc1c(c(c2c....
63 4CJQ Kd = 256 uM VXO C25 H28 N2 O5 CC(C)C[C@@....
64 5OI5 ic50 = 0.19 uM 9VK C24 H31 N O3 S Cc1c(c(c(s....
65 1HYZ ic50 = 380 uM TTO C24 H20 As O2 c1ccc(cc1)....
66 4CF1 - IY7 C27 H32 N2 O7 c1ccc2c(c1....
67 4CE9 - O3N C31 H38 N2 O7 C=CCN(Cc1c....
68 3AO4 Kd = 8.5 mM 833 C11 H11 N3 O2 Cn1c(cc(n1....
69 3ZT2 Kd = 1375 uM ZT2 C18 H12 O5 c1ccc2c(c1....
70 4CFB - OM3 C25 H31 N2 O5 C[N@H+](Cc....
71 3VQD - MOK C11 H9 N O3 Cc1c(c(no1....
72 4CHP - IMV C17 H13 N O5 c1ccc2c(c1....
73 3ZT1 - OM1 C25 H25 N2 O6 COc1ccc(cc....
74 3VQ9 - FBB C7 H5 F N2 S c1cc2c(cc1....
75 3VQC - MPK C11 H11 N O2 Cc1c(c(no1....
76 3ZSV - ZSV C32 H35 N2 O8 COc1ccc(cc....
77 4CJP - 4D2 C21 H24 N2 O5 CC(C)C[C@@....
78 4CGG - K5Q C22 H19 N O7 c1ccc2c(c1....
79 4CFC - 7NV C23 H27 N3 O6 CCCCNC(=O)....
80 4CEF - D0T C29 H30 N2 O7 CN(Cc1cccc....
81 3AO1 Kd = 5.5 mM BZX C7 H6 O3 c1cc2c(cc1....
82 3ZT3 Kd = 1435 uM ZT4 C18 H14 O5 c1ccc2c(c1....
83 4CHO - U2Z C12 H15 N3 O Cc1cc(nn1c....
84 3NF9 ic50 = 290 uM CD9 C17 H12 Cl N O5 c1cc2c(cc1....
85 1HYV ic50 > 5 mM TTA C24 H20 As c1ccc(cc1)....
86 3ZSQ Kd = 10.9 uM O4N C31 H34 N2 O6 CCC[C@@H](....
87 4CGD - 8P3 C16 H13 N O3 c1ccc2c(c1....
88 4CF9 - 5EY C22 H20 O7 c1ccc2c(c1....
89 3AVK - SER LEU LYS ILE ASP ASN GLU ASP n/a n/a
90 4CEC - 2SS C29 H34 N2 O7 C=CCN(Cc1c....
91 4CHQ - CWU C18 H16 O5 c1ccc2c(c1....
92 5HRR - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
93 4CGJ - NZL C24 H28 N2 O5 c1ccc2c(c1....
94 3VQB - FBG C9 H7 F O4 c1c(cc(c2c....
95 4GVM ic50 = 1.49 uM LF2 C22 H21 Br Cl N O3 Cc1c(c(c2c....
96 3VQQ - BTE C6 H5 N3 S c1cc(c2c(c....
97 3AVJ - ALA LEU LYS ILE ASP ASN MET ASP n/a n/a
98 4CFD - S8Y C23 H27 N3 O6 CC(C)(C)NC....
99 4JLH ic50 = 15.6 uM 0L9 C19 H15 Br Cl N O3 Cc1c(c(c2c....
100 4CJK - H39 C21 H26 N2 O5 CC(C)C[C@@....
101 4CF8 - V7H C28 H28 N2 O7 c1ccc(cc1)....
102 4CK1 - OM1 C25 H25 N2 O6 COc1ccc(cc....
103 4CHN - ONZ C10 H9 N O5 c1cc(c2c(c....
104 4OJR - 2SQ C26 H28 F N O5 Cc1c(cc(c2....
105 4ID1 - LF0 C25 H27 N O4 Cc1c(c(c2c....
106 3VQ8 - BCU C10 H12 O2 c1ccc2c(c1....
107 3OVN Kd = 2.8 mM MPV C8 H9 N3 S Cn1c(cc(n1....
108 3VQ4 - 0NX C10 H9 N O2 c1ccc(cc1)....
109 4CHZ - H75 C13 H13 Br N2 O c1cc(ccc1N....
110 1QS4 ic50 = 2.3 uM 100 C12 H8 Cl N5 O2 c1cc2c(cc1....
111 4CIG Kd = 214 uM X0P C30 H30 N2 O5 CN(Cc1cccc....
112 5HRS - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
113 3AV9 ic50 = 435 uM SER ALA LYS ILE ASP ASN LEU ASP n/a n/a
114 4CED - 9NS C29 H30 N2 O8 C=CCN(Cc1c....
115 4CEZ - O3N C31 H38 N2 O7 C=CCN(Cc1c....
116 4AHR - I2E C10 H10 O4 c1cc2c(cc1....
117 3ZSO Kd = 7.6 uM O2N C35 H34 N2 O7 COc1ccc(cc....
118 5HRP - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
119 3AO3 - BMC C12 H10 N2 O4 Cn1c(cc(n1....
120 5OI2 ic50 = 0.17 uM 9VN C24 H31 N O3 S Cc1c(c(c(s....
121 4CJ4 Kd = 432 uM S3G C21 H24 N2 O5 CC(C)C[C@@....
122 4CJS - L0Y C26 H32 N2 O5 CN(Cc1cccc....
123 3ZCM Kd = 519 uM PX3 C28 H28 N2 O6 COc1ccc(cc....
124 3NF6 ic50 = 295 uM IMV C17 H13 N O5 c1ccc2c(c1....
125 4CEA - ZSW C28 H35 N2 O7 CC[C@@H](C....
126 4CJE - Q31 C20 H25 N3 O5 CC(C)C[C@@....
127 4CJ5 Kd = 200 uM 4VW C22 H26 N2 O5 CC(C)C[C@@....
128 3AVL ic50 = 65.8 uM ALA THR LYS ILE ASP ASN LEU ASP n/a n/a
129 4CGH - LOZ C22 H24 N2 O5 c1ccc2c(c1....
130 3NF8 - CDQ C18 H14 Cl N O5 c1cc2c(cc1....
131 3VQA - MWP C8 H7 N O2 S c1cc2c(cc1....
132 4CJV - IV2 C8 H7 Cl N2 S Cc1c(ccc2c....
133 3AVF ic50 = 295 uM ASP LEU LYS ILE ASP ASN LEU ASP n/a n/a
134 5OIA ic50 = 0.17 uM 9VK C24 H31 N O3 S Cc1c(c(c(s....
135 3ZSY - OM3 C25 H31 N2 O5 C[N@H+](Cc....
136 4CEQ - QCH C29 H36 N2 O7 CN(Cc1cccc....
137 3VQ5 - MMJ C12 H14 N2 S Cc1c(sc(n1....
138 4AHV - Z5P C10 H11 N3 c1ccc(c(c1....
70% Homology Family (140)
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 4CES - NFW C27 H28 N2 O8 CN(Cc1cccc....
43 4CF2 - 3GM C26 H30 N2 O7 c1ccc2c(c1....
44 3AVH - ALA ARG LYS ILE ASP ASN LEU ASP n/a n/a
45 3ZSX - N44 C27 H25 N2 O5 C=CCN(Cc1c....
46 3AVC - SER ASP LYS ILE ASP ASN LEU ASP n/a n/a
47 4O0J ic50 = 13 uM LF8 C27 H30 Cl N O3 Cc1ccc(cc1....
48 3AVM - SER ARG LYS ILE ASP ASN LEU ASP n/a n/a
49 4AHU - ICO C9 H7 N O2 c1ccc2c(c1....
50 5KRT - 6W6 C9 H5 Cl2 N O2 S c1cc(n(c1C....
51 3AVB ic50 = 85.2 uM SER LEU LYS ILE ASP ASN LEU ASP n/a n/a
52 4CJR Kd = 793 uM FYM C27 H28 N2 O7 CN(Cc1cccc....
53 4AHS - AKH C9 H6 O3 c1cc2ccoc2....
54 4CIF - JDX C26 H28 N2 O5 CN(Cc1cccc....
55 3VQ6 - BCK C11 H12 N2 O Cn1c(c(cn1....
56 3ZT0 Kd = 595 nM ZT0 C26 H27 N2 O6 C[NH+](Cc1....
57 3AO5 Kd = 5.9 mM BBY C11 H10 Br N3 O2 Cn1c(cc(n1....
58 4NYF Kd = 49 nM 4BI C22 H22 Cl N O3 Cc1c(c(c2c....
59 4CK3 Kd = 268 uM K1T C19 H28 N2 O5 CC(C)C[C@@....
60 4CEE - B0T C26 H32 N2 O7 CC[C@H](C)....
61 4AH9 - 0MB C13 H16 N4 S c1ccc(cc1)....
62 4TSX Kd = 10.3 uM LF0 C25 H27 N O4 Cc1c(c(c2c....
63 4CJQ Kd = 256 uM VXO C25 H28 N2 O5 CC(C)C[C@@....
64 5OI5 ic50 = 0.19 uM 9VK C24 H31 N O3 S Cc1c(c(c(s....
65 1HYZ ic50 = 380 uM TTO C24 H20 As O2 c1ccc(cc1)....
66 4CF1 - IY7 C27 H32 N2 O7 c1ccc2c(c1....
67 4CE9 - O3N C31 H38 N2 O7 C=CCN(Cc1c....
68 3AO4 Kd = 8.5 mM 833 C11 H11 N3 O2 Cn1c(cc(n1....
69 3ZT2 Kd = 1375 uM ZT2 C18 H12 O5 c1ccc2c(c1....
70 4CFB - OM3 C25 H31 N2 O5 C[N@H+](Cc....
71 3VQD - MOK C11 H9 N O3 Cc1c(c(no1....
72 4CHP - IMV C17 H13 N O5 c1ccc2c(c1....
73 3ZT1 - OM1 C25 H25 N2 O6 COc1ccc(cc....
74 3VQ9 - FBB C7 H5 F N2 S c1cc2c(cc1....
75 3VQC - MPK C11 H11 N O2 Cc1c(c(no1....
76 3ZSV - ZSV C32 H35 N2 O8 COc1ccc(cc....
77 4CJP - 4D2 C21 H24 N2 O5 CC(C)C[C@@....
78 4CGG - K5Q C22 H19 N O7 c1ccc2c(c1....
79 4CFC - 7NV C23 H27 N3 O6 CCCCNC(=O)....
80 4CEF - D0T C29 H30 N2 O7 CN(Cc1cccc....
81 3AO1 Kd = 5.5 mM BZX C7 H6 O3 c1cc2c(cc1....
82 3ZT3 Kd = 1435 uM ZT4 C18 H14 O5 c1ccc2c(c1....
83 4CHO - U2Z C12 H15 N3 O Cc1cc(nn1c....
84 3NF9 ic50 = 290 uM CD9 C17 H12 Cl N O5 c1cc2c(cc1....
85 1HYV ic50 > 5 mM TTA C24 H20 As c1ccc(cc1)....
86 3ZSQ Kd = 10.9 uM O4N C31 H34 N2 O6 CCC[C@@H](....
87 4CGD - 8P3 C16 H13 N O3 c1ccc2c(c1....
88 4CF9 - 5EY C22 H20 O7 c1ccc2c(c1....
89 3AVK - SER LEU LYS ILE ASP ASN GLU ASP n/a n/a
90 4CEC - 2SS C29 H34 N2 O7 C=CCN(Cc1c....
91 4CHQ - CWU C18 H16 O5 c1ccc2c(c1....
92 5HRR - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
93 4CGJ - NZL C24 H28 N2 O5 c1ccc2c(c1....
94 3VQB - FBG C9 H7 F O4 c1c(cc(c2c....
95 4GVM ic50 = 1.49 uM LF2 C22 H21 Br Cl N O3 Cc1c(c(c2c....
96 3VQQ - BTE C6 H5 N3 S c1cc(c2c(c....
97 3AVJ - ALA LEU LYS ILE ASP ASN MET ASP n/a n/a
98 4CFD - S8Y C23 H27 N3 O6 CC(C)(C)NC....
99 4JLH ic50 = 15.6 uM 0L9 C19 H15 Br Cl N O3 Cc1c(c(c2c....
100 4CJK - H39 C21 H26 N2 O5 CC(C)C[C@@....
101 4CF8 - V7H C28 H28 N2 O7 c1ccc(cc1)....
102 4CK1 - OM1 C25 H25 N2 O6 COc1ccc(cc....
103 4CHN - ONZ C10 H9 N O5 c1cc(c2c(c....
104 4OJR - 2SQ C26 H28 F N O5 Cc1c(cc(c2....
105 4ID1 - LF0 C25 H27 N O4 Cc1c(c(c2c....
106 3VQ8 - BCU C10 H12 O2 c1ccc2c(c1....
107 3OVN Kd = 2.8 mM MPV C8 H9 N3 S Cn1c(cc(n1....
108 3VQ4 - 0NX C10 H9 N O2 c1ccc(cc1)....
109 4CHZ - H75 C13 H13 Br N2 O c1cc(ccc1N....
110 1QS4 ic50 = 2.3 uM 100 C12 H8 Cl N5 O2 c1cc2c(cc1....
111 4CIG Kd = 214 uM X0P C30 H30 N2 O5 CN(Cc1cccc....
112 5HRS - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
113 3AV9 ic50 = 435 uM SER ALA LYS ILE ASP ASN LEU ASP n/a n/a
114 4CED - 9NS C29 H30 N2 O8 C=CCN(Cc1c....
115 4CEZ - O3N C31 H38 N2 O7 C=CCN(Cc1c....
116 4AHR - I2E C10 H10 O4 c1cc2c(cc1....
117 3ZSO Kd = 7.6 uM O2N C35 H34 N2 O7 COc1ccc(cc....
118 5HRP - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
119 3AO3 - BMC C12 H10 N2 O4 Cn1c(cc(n1....
120 5OI2 ic50 = 0.17 uM 9VN C24 H31 N O3 S Cc1c(c(c(s....
121 4CJ4 Kd = 432 uM S3G C21 H24 N2 O5 CC(C)C[C@@....
122 4CJS - L0Y C26 H32 N2 O5 CN(Cc1cccc....
123 3ZCM Kd = 519 uM PX3 C28 H28 N2 O6 COc1ccc(cc....
124 3NF6 ic50 = 295 uM IMV C17 H13 N O5 c1ccc2c(c1....
125 4CEA - ZSW C28 H35 N2 O7 CC[C@@H](C....
126 4CJE - Q31 C20 H25 N3 O5 CC(C)C[C@@....
127 4CJ5 Kd = 200 uM 4VW C22 H26 N2 O5 CC(C)C[C@@....
128 3AVL ic50 = 65.8 uM ALA THR LYS ILE ASP ASN LEU ASP n/a n/a
129 4CGH - LOZ C22 H24 N2 O5 c1ccc2c(c1....
130 3NF8 - CDQ C18 H14 Cl N O5 c1cc2c(cc1....
131 3VQA - MWP C8 H7 N O2 S c1cc2c(cc1....
132 4CJV - IV2 C8 H7 Cl N2 S Cc1c(ccc2c....
133 3AVF ic50 = 295 uM ASP LEU LYS ILE ASP ASN LEU ASP n/a n/a
134 5OIA ic50 = 0.17 uM 9VK C24 H31 N O3 S Cc1c(c(c(s....
135 3ZSY - OM3 C25 H31 N2 O5 C[N@H+](Cc....
136 4CEQ - QCH C29 H36 N2 O7 CN(Cc1cccc....
137 3VQ5 - MMJ C12 H14 N2 S Cc1c(sc(n1....
138 4AHV - Z5P C10 H11 N3 c1ccc(c(c1....
139 4E1M ic50 = 215 nM TQ2 C24 H27 N O3 Cc1ccc(cc1....
140 5HRN - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
50% Homology Family (140)
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 4CES - NFW C27 H28 N2 O8 CN(Cc1cccc....
43 4CF2 - 3GM C26 H30 N2 O7 c1ccc2c(c1....
44 3AVH - ALA ARG LYS ILE ASP ASN LEU ASP n/a n/a
45 3ZSX - N44 C27 H25 N2 O5 C=CCN(Cc1c....
46 3AVC - SER ASP LYS ILE ASP ASN LEU ASP n/a n/a
47 4O0J ic50 = 13 uM LF8 C27 H30 Cl N O3 Cc1ccc(cc1....
48 3AVM - SER ARG LYS ILE ASP ASN LEU ASP n/a n/a
49 4AHU - ICO C9 H7 N O2 c1ccc2c(c1....
50 5KRT - 6W6 C9 H5 Cl2 N O2 S c1cc(n(c1C....
51 3AVB ic50 = 85.2 uM SER LEU LYS ILE ASP ASN LEU ASP n/a n/a
52 4CJR Kd = 793 uM FYM C27 H28 N2 O7 CN(Cc1cccc....
53 4AHS - AKH C9 H6 O3 c1cc2ccoc2....
54 4CIF - JDX C26 H28 N2 O5 CN(Cc1cccc....
55 3VQ6 - BCK C11 H12 N2 O Cn1c(c(cn1....
56 3ZT0 Kd = 595 nM ZT0 C26 H27 N2 O6 C[NH+](Cc1....
57 3AO5 Kd = 5.9 mM BBY C11 H10 Br N3 O2 Cn1c(cc(n1....
58 4NYF Kd = 49 nM 4BI C22 H22 Cl N O3 Cc1c(c(c2c....
59 4CK3 Kd = 268 uM K1T C19 H28 N2 O5 CC(C)C[C@@....
60 4CEE - B0T C26 H32 N2 O7 CC[C@H](C)....
61 4AH9 - 0MB C13 H16 N4 S c1ccc(cc1)....
62 4TSX Kd = 10.3 uM LF0 C25 H27 N O4 Cc1c(c(c2c....
63 4CJQ Kd = 256 uM VXO C25 H28 N2 O5 CC(C)C[C@@....
64 5OI5 ic50 = 0.19 uM 9VK C24 H31 N O3 S Cc1c(c(c(s....
65 1HYZ ic50 = 380 uM TTO C24 H20 As O2 c1ccc(cc1)....
66 4CF1 - IY7 C27 H32 N2 O7 c1ccc2c(c1....
67 4CE9 - O3N C31 H38 N2 O7 C=CCN(Cc1c....
68 3AO4 Kd = 8.5 mM 833 C11 H11 N3 O2 Cn1c(cc(n1....
69 3ZT2 Kd = 1375 uM ZT2 C18 H12 O5 c1ccc2c(c1....
70 4CFB - OM3 C25 H31 N2 O5 C[N@H+](Cc....
71 3VQD - MOK C11 H9 N O3 Cc1c(c(no1....
72 4CHP - IMV C17 H13 N O5 c1ccc2c(c1....
73 3ZT1 - OM1 C25 H25 N2 O6 COc1ccc(cc....
74 3VQ9 - FBB C7 H5 F N2 S c1cc2c(cc1....
75 3VQC - MPK C11 H11 N O2 Cc1c(c(no1....
76 3ZSV - ZSV C32 H35 N2 O8 COc1ccc(cc....
77 4CJP - 4D2 C21 H24 N2 O5 CC(C)C[C@@....
78 4CGG - K5Q C22 H19 N O7 c1ccc2c(c1....
79 4CFC - 7NV C23 H27 N3 O6 CCCCNC(=O)....
80 4CEF - D0T C29 H30 N2 O7 CN(Cc1cccc....
81 3AO1 Kd = 5.5 mM BZX C7 H6 O3 c1cc2c(cc1....
82 3ZT3 Kd = 1435 uM ZT4 C18 H14 O5 c1ccc2c(c1....
83 4CHO - U2Z C12 H15 N3 O Cc1cc(nn1c....
84 3NF9 ic50 = 290 uM CD9 C17 H12 Cl N O5 c1cc2c(cc1....
85 1HYV ic50 > 5 mM TTA C24 H20 As c1ccc(cc1)....
86 3ZSQ Kd = 10.9 uM O4N C31 H34 N2 O6 CCC[C@@H](....
87 4CGD - 8P3 C16 H13 N O3 c1ccc2c(c1....
88 4CF9 - 5EY C22 H20 O7 c1ccc2c(c1....
89 3AVK - SER LEU LYS ILE ASP ASN GLU ASP n/a n/a
90 4CEC - 2SS C29 H34 N2 O7 C=CCN(Cc1c....
91 4CHQ - CWU C18 H16 O5 c1ccc2c(c1....
92 5HRR - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
93 4CGJ - NZL C24 H28 N2 O5 c1ccc2c(c1....
94 3VQB - FBG C9 H7 F O4 c1c(cc(c2c....
95 4GVM ic50 = 1.49 uM LF2 C22 H21 Br Cl N O3 Cc1c(c(c2c....
96 3VQQ - BTE C6 H5 N3 S c1cc(c2c(c....
97 3AVJ - ALA LEU LYS ILE ASP ASN MET ASP n/a n/a
98 4CFD - S8Y C23 H27 N3 O6 CC(C)(C)NC....
99 4JLH ic50 = 15.6 uM 0L9 C19 H15 Br Cl N O3 Cc1c(c(c2c....
100 4CJK - H39 C21 H26 N2 O5 CC(C)C[C@@....
101 4CF8 - V7H C28 H28 N2 O7 c1ccc(cc1)....
102 4CK1 - OM1 C25 H25 N2 O6 COc1ccc(cc....
103 4CHN - ONZ C10 H9 N O5 c1cc(c2c(c....
104 4OJR - 2SQ C26 H28 F N O5 Cc1c(cc(c2....
105 4ID1 - LF0 C25 H27 N O4 Cc1c(c(c2c....
106 3VQ8 - BCU C10 H12 O2 c1ccc2c(c1....
107 3OVN Kd = 2.8 mM MPV C8 H9 N3 S Cn1c(cc(n1....
108 3VQ4 - 0NX C10 H9 N O2 c1ccc(cc1)....
109 4CHZ - H75 C13 H13 Br N2 O c1cc(ccc1N....
110 1QS4 ic50 = 2.3 uM 100 C12 H8 Cl N5 O2 c1cc2c(cc1....
111 4CIG Kd = 214 uM X0P C30 H30 N2 O5 CN(Cc1cccc....
112 5HRS - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
113 3AV9 ic50 = 435 uM SER ALA LYS ILE ASP ASN LEU ASP n/a n/a
114 4CED - 9NS C29 H30 N2 O8 C=CCN(Cc1c....
115 4CEZ - O3N C31 H38 N2 O7 C=CCN(Cc1c....
116 4AHR - I2E C10 H10 O4 c1cc2c(cc1....
117 3ZSO Kd = 7.6 uM O2N C35 H34 N2 O7 COc1ccc(cc....
118 5HRP - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
119 3AO3 - BMC C12 H10 N2 O4 Cn1c(cc(n1....
120 5OI2 ic50 = 0.17 uM 9VN C24 H31 N O3 S Cc1c(c(c(s....
121 4CJ4 Kd = 432 uM S3G C21 H24 N2 O5 CC(C)C[C@@....
122 4CJS - L0Y C26 H32 N2 O5 CN(Cc1cccc....
123 3ZCM Kd = 519 uM PX3 C28 H28 N2 O6 COc1ccc(cc....
124 3NF6 ic50 = 295 uM IMV C17 H13 N O5 c1ccc2c(c1....
125 4CEA - ZSW C28 H35 N2 O7 CC[C@@H](C....
126 4CJE - Q31 C20 H25 N3 O5 CC(C)C[C@@....
127 4CJ5 Kd = 200 uM 4VW C22 H26 N2 O5 CC(C)C[C@@....
128 3AVL ic50 = 65.8 uM ALA THR LYS ILE ASP ASN LEU ASP n/a n/a
129 4CGH - LOZ C22 H24 N2 O5 c1ccc2c(c1....
130 3NF8 - CDQ C18 H14 Cl N O5 c1cc2c(cc1....
131 3VQA - MWP C8 H7 N O2 S c1cc2c(cc1....
132 4CJV - IV2 C8 H7 Cl N2 S Cc1c(ccc2c....
133 3AVF ic50 = 295 uM ASP LEU LYS ILE ASP ASN LEU ASP n/a n/a
134 5OIA ic50 = 0.17 uM 9VK C24 H31 N O3 S Cc1c(c(c(s....
135 3ZSY - OM3 C25 H31 N2 O5 C[N@H+](Cc....
136 4CEQ - QCH C29 H36 N2 O7 CN(Cc1cccc....
137 3VQ5 - MMJ C12 H14 N2 S Cc1c(sc(n1....
138 4AHV - Z5P C10 H11 N3 c1ccc(c(c1....
139 4E1M ic50 = 215 nM TQ2 C24 H27 N O3 Cc1ccc(cc1....
140 5HRN - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ZSW; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 ZSW 1 1
2 ZSV 0.707965 0.890625
3 B0T 0.64486 0.903226
4 2SS 0.5 0.873016
5 9NS 0.492063 0.859375
6 O3N 0.491935 0.887097
7 VL4 0.491667 0.84375
8 V7H 0.487395 0.803279
9 OM2 0.486486 0.815385
10 NFW 0.483871 0.830769
11 D0T 0.483607 0.870968
12 QCH 0.479675 0.873016
13 G0T 0.464567 0.859375
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 92 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 92 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback