Receptor
PDB id Resolution Class Description Source Keywords
4E1M 1.9 Å EC: 2.7.7.49 CRYSTAL STRUCTURE OF HIV-1 INTEGRASE WITH A NON-CATAYLTIC SI INHIBITOR HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 HIV 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TQ2 A:301;
Valid;
none;
ic50 = 215 nM
377.476 C24 H27 N O3 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4E1M 1.9 Å EC: 2.7.7.49 CRYSTAL STRUCTURE OF HIV-1 INTEGRASE WITH A NON-CATAYLTIC SI INHIBITOR HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 HIV 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 (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4E1M ic50 = 215 nM TQ2 C24 H27 N O3 Cc1ccc(cc1....
2 5HRN - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
70% Homology Family (136)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 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 3NFA - CBJ C18 H12 Br N O6 c1cc2c(cc1....
7 3ZSZ - OM2 C22 H27 N2 O5 CC[C@H](C)....
8 4DMN ic50 = 2.3 uM 0L9 C19 H15 Br Cl N O3 Cc1c(c(c2c....
9 3L3V - SUC C12 H22 O11 C([C@@H]1[....
10 4CJL - 9PA C20 H30 N2 O5 CC(C)C[C@@....
11 3AVA ic50 = 39.7 uM ALA LEU LYS ILE ASP ASN LEU ASP n/a n/a
12 4CF0 - O5U C28 H34 N2 O7 c1ccc2c(c1....
13 4AHT - Q6T C8 H6 O4 c1cc(c2c(c....
14 4O5B - LF9 C26 H26 Cl N3 O3 Cc1c(c(c(n....
15 4CER - VL4 C27 H32 N2 O7 CN(Cc1cccc....
16 4CFA - WOP C26 H25 N3 O6 CN(Cc1ccc2....
17 4CJT - HLR C7 H6 N2 O c1ccc2c(c1....
18 4CJ3 - E4F C23 H26 N2 O5 c1ccc2c(c1....
19 4CGF - UJ6 C17 H13 N O5 c1ccc2c(c1....
20 4CJF - RVN C17 H11 N O5 c1ccc2c(c1....
21 5KGW - 7SK C24 H27 N O4 CC(C)(C)O[....
22 3ZSW - ZSW C28 H35 N2 O7 CC[C@@H](C....
23 4O55 ic50 = 5 uM LF9 C26 H26 Cl N3 O3 Cc1c(c(c(n....
24 4E1N ic50 = 19 nM TQX C26 H28 F N O4 Cc1c(cc(c2....
25 4CEO - G0T C30 H32 N2 O8 CN(Cc1cccc....
26 3NF7 ic50 = 340 uM CIW C17 H12 Cl N O5 c1cc2c(cc1....
27 3AO2 Kd = 0.17 mM AVX C11 H10 Br N3 O2 Cn1c(cc(n1....
28 3ZT4 Kd = 1375 uM ZT2 C18 H12 O5 c1ccc2c(c1....
29 4OVL - 1TD C16 H11 N O3 c1ccc2c(c1....
30 5KRS - 6XI C9 H7 N O2 S c1ccn(c1)c....
31 3AVN - SER HIS LYS ILE ASP ASN LEU ASP n/a n/a
32 4CHY - C5Q C17 H13 N O4 c1ccc2c(c1....
33 3ZSR - O3N C31 H38 N2 O7 C=CCN(Cc1c....
34 4CGI Kd = 752 uM NZL C24 H28 N2 O5 c1ccc2c(c1....
35 3VQE - FMQ C11 H11 F N2 O Cc1c(cnn1c....
36 3AVI - SER LEU LYS ILE ASP ASN MET ASP n/a n/a
37 3VQP - DBJ C9 H10 O3 c1cc(c2c(c....
38 4CK2 - NVU C9 H7 N O3 c1ccc2c(c1....
39 4CJW - CBJ C18 H12 Br N O6 c1cc2c(cc1....
40 3VQ7 - SUC C12 H22 O11 C([C@@H]1[....
41 4CES - NFW C27 H28 N2 O8 CN(Cc1cccc....
42 4CF2 - 3GM C26 H30 N2 O7 c1ccc2c(c1....
43 3AVH - ALA ARG LYS ILE ASP ASN LEU ASP n/a n/a
44 3ZSX - N44 C27 H25 N2 O5 C=CCN(Cc1c....
45 3AVC - SER ASP LYS ILE ASP ASN LEU ASP n/a n/a
46 4O0J ic50 = 13 uM LF8 C27 H30 Cl N O3 Cc1ccc(cc1....
47 3AVM - SER ARG LYS ILE ASP ASN LEU ASP n/a n/a
48 4AHU - ICO C9 H7 N O2 c1ccc2c(c1....
49 5KRT - 6W6 C9 H5 Cl2 N O2 S c1cc(n(c1C....
50 3AVB ic50 = 85.2 uM SER LEU LYS ILE ASP ASN LEU ASP n/a n/a
51 4CJR Kd = 793 uM FYM C27 H28 N2 O7 CN(Cc1cccc....
52 4AHS - AKH C9 H6 O3 c1cc2ccoc2....
53 4CIF - JDX C26 H28 N2 O5 CN(Cc1cccc....
54 3VQ6 - BCK C11 H12 N2 O Cn1c(c(cn1....
55 3ZT0 Kd = 595 nM ZT0 C26 H27 N2 O6 C[NH+](Cc1....
56 3AO5 Kd = 5.9 mM BBY C11 H10 Br N3 O2 Cn1c(cc(n1....
57 4NYF Kd = 49 nM 4BI C22 H22 Cl N O3 Cc1c(c(c2c....
58 4CK3 Kd = 268 uM K1T C19 H28 N2 O5 CC(C)C[C@@....
59 4CEE - B0T C26 H32 N2 O7 CC[C@H](C)....
60 4AH9 - 0MB C13 H16 N4 S c1ccc(cc1)....
61 4TSX Kd = 10.3 uM LF0 C25 H27 N O4 Cc1c(c(c2c....
62 4CJQ Kd = 256 uM VXO C25 H28 N2 O5 CC(C)C[C@@....
63 1HYZ ic50 = 380 uM TTO C24 H20 As O2 c1ccc(cc1)....
64 4CF1 - IY7 C27 H32 N2 O7 c1ccc2c(c1....
65 4CE9 - O3N C31 H38 N2 O7 C=CCN(Cc1c....
66 3AO4 Kd = 8.5 mM 833 C11 H11 N3 O2 Cn1c(cc(n1....
67 3ZT2 Kd = 1375 uM ZT2 C18 H12 O5 c1ccc2c(c1....
68 4CFB - OM3 C25 H31 N2 O5 C[N@H+](Cc....
69 3VQD - MOK C11 H9 N O3 Cc1c(c(no1....
70 4CHP - IMV C17 H13 N O5 c1ccc2c(c1....
71 3ZT1 - OM1 C25 H25 N2 O6 COc1ccc(cc....
72 3VQ9 - FBB C7 H5 F N2 S c1cc2c(cc1....
73 3VQC - MPK C11 H11 N O2 Cc1c(c(no1....
74 3ZSV - ZSV C32 H35 N2 O8 COc1ccc(cc....
75 4CJP - 4D2 C21 H24 N2 O5 CC(C)C[C@@....
76 4CGG - K5Q C22 H19 N O7 c1ccc2c(c1....
77 4CFC - 7NV C23 H27 N3 O6 CCCCNC(=O)....
78 4CEF - D0T C29 H30 N2 O7 CN(Cc1cccc....
79 3AO1 Kd = 5.5 mM BZX C7 H6 O3 c1cc2c(cc1....
80 3ZT3 Kd = 1435 uM ZT4 C18 H14 O5 c1ccc2c(c1....
81 4CHO - U2Z C12 H15 N3 O Cc1cc(nn1c....
82 3NF9 ic50 = 290 uM CD9 C17 H12 Cl N O5 c1cc2c(cc1....
83 1HYV ic50 > 5 mM TTA C24 H20 As c1ccc(cc1)....
84 3ZSQ Kd = 10.9 uM O4N C31 H34 N2 O6 CCC[C@@H](....
85 4CGD - 8P3 C16 H13 N O3 c1ccc2c(c1....
86 4CF9 - 5EY C22 H20 O7 c1ccc2c(c1....
87 3AVK - SER LEU LYS ILE ASP ASN GLU ASP n/a n/a
88 4CEC - 2SS C29 H34 N2 O7 C=CCN(Cc1c....
89 4CHQ - CWU C18 H16 O5 c1ccc2c(c1....
90 5HRR - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
91 4CGJ - NZL C24 H28 N2 O5 c1ccc2c(c1....
92 3VQB - FBG C9 H7 F O4 c1c(cc(c2c....
93 4GVM ic50 = 1.49 uM LF2 C22 H21 Br Cl N O3 Cc1c(c(c2c....
94 3VQQ - BTE C6 H5 N3 S c1cc(c2c(c....
95 3AVJ - ALA LEU LYS ILE ASP ASN MET ASP n/a n/a
96 4CFD - S8Y C23 H27 N3 O6 CC(C)(C)NC....
97 4JLH ic50 = 15.6 uM 0L9 C19 H15 Br Cl N O3 Cc1c(c(c2c....
98 4CJK - H39 C21 H26 N2 O5 CC(C)C[C@@....
99 4CF8 - V7H C28 H28 N2 O7 c1ccc(cc1)....
100 4CK1 - OM1 C25 H25 N2 O6 COc1ccc(cc....
101 4CHN - ONZ C10 H9 N O5 c1cc(c2c(c....
102 4OJR - 2SQ C26 H28 F N O5 Cc1c(cc(c2....
103 4ID1 - LF0 C25 H27 N O4 Cc1c(c(c2c....
104 3VQ8 - BCU C10 H12 O2 c1ccc2c(c1....
105 3OVN Kd = 2.8 mM MPV C8 H9 N3 S Cn1c(cc(n1....
106 3VQ4 - 0NX C10 H9 N O2 c1ccc(cc1)....
107 4CHZ - H75 C13 H13 Br N2 O c1cc(ccc1N....
108 1QS4 ic50 = 2.3 uM 100 C12 H8 Cl N5 O2 c1cc2c(cc1....
109 4CIG Kd = 214 uM X0P C30 H30 N2 O5 CN(Cc1cccc....
110 5HRS - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
111 3AV9 ic50 = 435 uM SER ALA LYS ILE ASP ASN LEU ASP n/a n/a
112 4CED - 9NS C29 H30 N2 O8 C=CCN(Cc1c....
113 4CEZ - O3N C31 H38 N2 O7 C=CCN(Cc1c....
114 4AHR - I2E C10 H10 O4 c1cc2c(cc1....
115 3ZSO Kd = 7.6 uM O2N C35 H34 N2 O7 COc1ccc(cc....
116 5HRP - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
117 3AO3 - BMC C12 H10 N2 O4 Cn1c(cc(n1....
118 4CJ4 Kd = 432 uM S3G C21 H24 N2 O5 CC(C)C[C@@....
119 4CJS - L0Y C26 H32 N2 O5 CN(Cc1cccc....
120 3ZCM Kd = 519 uM PX3 C28 H28 N2 O6 COc1ccc(cc....
121 3NF6 ic50 = 295 uM IMV C17 H13 N O5 c1ccc2c(c1....
122 4CEA - ZSW C28 H35 N2 O7 CC[C@@H](C....
123 4CJE - Q31 C20 H25 N3 O5 CC(C)C[C@@....
124 4CJ5 Kd = 200 uM 4VW C22 H26 N2 O5 CC(C)C[C@@....
125 3AVL ic50 = 65.8 uM ALA THR LYS ILE ASP ASN LEU ASP n/a n/a
126 4CGH - LOZ C22 H24 N2 O5 c1ccc2c(c1....
127 3NF8 - CDQ C18 H14 Cl N O5 c1cc2c(cc1....
128 3VQA - MWP C8 H7 N O2 S c1cc2c(cc1....
129 4CJV - IV2 C8 H7 Cl N2 S Cc1c(ccc2c....
130 3AVF ic50 = 295 uM ASP LEU LYS ILE ASP ASN LEU ASP n/a n/a
131 3ZSY - OM3 C25 H31 N2 O5 C[N@H+](Cc....
132 4CEQ - QCH C29 H36 N2 O7 CN(Cc1cccc....
133 3VQ5 - MMJ C12 H14 N2 S Cc1c(sc(n1....
134 4AHV - Z5P C10 H11 N3 c1ccc(c(c1....
135 4E1M ic50 = 215 nM TQ2 C24 H27 N O3 Cc1ccc(cc1....
136 5HRN - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
50% Homology Family (136)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 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 3NFA - CBJ C18 H12 Br N O6 c1cc2c(cc1....
7 3ZSZ - OM2 C22 H27 N2 O5 CC[C@H](C)....
8 4DMN ic50 = 2.3 uM 0L9 C19 H15 Br Cl N O3 Cc1c(c(c2c....
9 3L3V - SUC C12 H22 O11 C([C@@H]1[....
10 4CJL - 9PA C20 H30 N2 O5 CC(C)C[C@@....
11 3AVA ic50 = 39.7 uM ALA LEU LYS ILE ASP ASN LEU ASP n/a n/a
12 4CF0 - O5U C28 H34 N2 O7 c1ccc2c(c1....
13 4AHT - Q6T C8 H6 O4 c1cc(c2c(c....
14 4O5B - LF9 C26 H26 Cl N3 O3 Cc1c(c(c(n....
15 4CER - VL4 C27 H32 N2 O7 CN(Cc1cccc....
16 4CFA - WOP C26 H25 N3 O6 CN(Cc1ccc2....
17 4CJT - HLR C7 H6 N2 O c1ccc2c(c1....
18 4CJ3 - E4F C23 H26 N2 O5 c1ccc2c(c1....
19 4CGF - UJ6 C17 H13 N O5 c1ccc2c(c1....
20 4CJF - RVN C17 H11 N O5 c1ccc2c(c1....
21 5KGW - 7SK C24 H27 N O4 CC(C)(C)O[....
22 3ZSW - ZSW C28 H35 N2 O7 CC[C@@H](C....
23 4O55 ic50 = 5 uM LF9 C26 H26 Cl N3 O3 Cc1c(c(c(n....
24 4E1N ic50 = 19 nM TQX C26 H28 F N O4 Cc1c(cc(c2....
25 4CEO - G0T C30 H32 N2 O8 CN(Cc1cccc....
26 3NF7 ic50 = 340 uM CIW C17 H12 Cl N O5 c1cc2c(cc1....
27 3AO2 Kd = 0.17 mM AVX C11 H10 Br N3 O2 Cn1c(cc(n1....
28 3ZT4 Kd = 1375 uM ZT2 C18 H12 O5 c1ccc2c(c1....
29 4OVL - 1TD C16 H11 N O3 c1ccc2c(c1....
30 5KRS - 6XI C9 H7 N O2 S c1ccn(c1)c....
31 3AVN - SER HIS LYS ILE ASP ASN LEU ASP n/a n/a
32 4CHY - C5Q C17 H13 N O4 c1ccc2c(c1....
33 3ZSR - O3N C31 H38 N2 O7 C=CCN(Cc1c....
34 4CGI Kd = 752 uM NZL C24 H28 N2 O5 c1ccc2c(c1....
35 3VQE - FMQ C11 H11 F N2 O Cc1c(cnn1c....
36 3AVI - SER LEU LYS ILE ASP ASN MET ASP n/a n/a
37 3VQP - DBJ C9 H10 O3 c1cc(c2c(c....
38 4CK2 - NVU C9 H7 N O3 c1ccc2c(c1....
39 4CJW - CBJ C18 H12 Br N O6 c1cc2c(cc1....
40 3VQ7 - SUC C12 H22 O11 C([C@@H]1[....
41 4CES - NFW C27 H28 N2 O8 CN(Cc1cccc....
42 4CF2 - 3GM C26 H30 N2 O7 c1ccc2c(c1....
43 3AVH - ALA ARG LYS ILE ASP ASN LEU ASP n/a n/a
44 3ZSX - N44 C27 H25 N2 O5 C=CCN(Cc1c....
45 3AVC - SER ASP LYS ILE ASP ASN LEU ASP n/a n/a
46 4O0J ic50 = 13 uM LF8 C27 H30 Cl N O3 Cc1ccc(cc1....
47 3AVM - SER ARG LYS ILE ASP ASN LEU ASP n/a n/a
48 4AHU - ICO C9 H7 N O2 c1ccc2c(c1....
49 5KRT - 6W6 C9 H5 Cl2 N O2 S c1cc(n(c1C....
50 3AVB ic50 = 85.2 uM SER LEU LYS ILE ASP ASN LEU ASP n/a n/a
51 4CJR Kd = 793 uM FYM C27 H28 N2 O7 CN(Cc1cccc....
52 4AHS - AKH C9 H6 O3 c1cc2ccoc2....
53 4CIF - JDX C26 H28 N2 O5 CN(Cc1cccc....
54 3VQ6 - BCK C11 H12 N2 O Cn1c(c(cn1....
55 3ZT0 Kd = 595 nM ZT0 C26 H27 N2 O6 C[NH+](Cc1....
56 3AO5 Kd = 5.9 mM BBY C11 H10 Br N3 O2 Cn1c(cc(n1....
57 4NYF Kd = 49 nM 4BI C22 H22 Cl N O3 Cc1c(c(c2c....
58 4CK3 Kd = 268 uM K1T C19 H28 N2 O5 CC(C)C[C@@....
59 4CEE - B0T C26 H32 N2 O7 CC[C@H](C)....
60 4AH9 - 0MB C13 H16 N4 S c1ccc(cc1)....
61 4TSX Kd = 10.3 uM LF0 C25 H27 N O4 Cc1c(c(c2c....
62 4CJQ Kd = 256 uM VXO C25 H28 N2 O5 CC(C)C[C@@....
63 1HYZ ic50 = 380 uM TTO C24 H20 As O2 c1ccc(cc1)....
64 4CF1 - IY7 C27 H32 N2 O7 c1ccc2c(c1....
65 4CE9 - O3N C31 H38 N2 O7 C=CCN(Cc1c....
66 3AO4 Kd = 8.5 mM 833 C11 H11 N3 O2 Cn1c(cc(n1....
67 3ZT2 Kd = 1375 uM ZT2 C18 H12 O5 c1ccc2c(c1....
68 4CFB - OM3 C25 H31 N2 O5 C[N@H+](Cc....
69 3VQD - MOK C11 H9 N O3 Cc1c(c(no1....
70 4CHP - IMV C17 H13 N O5 c1ccc2c(c1....
71 3ZT1 - OM1 C25 H25 N2 O6 COc1ccc(cc....
72 3VQ9 - FBB C7 H5 F N2 S c1cc2c(cc1....
73 3VQC - MPK C11 H11 N O2 Cc1c(c(no1....
74 3ZSV - ZSV C32 H35 N2 O8 COc1ccc(cc....
75 4CJP - 4D2 C21 H24 N2 O5 CC(C)C[C@@....
76 4CGG - K5Q C22 H19 N O7 c1ccc2c(c1....
77 4CFC - 7NV C23 H27 N3 O6 CCCCNC(=O)....
78 4CEF - D0T C29 H30 N2 O7 CN(Cc1cccc....
79 3AO1 Kd = 5.5 mM BZX C7 H6 O3 c1cc2c(cc1....
80 3ZT3 Kd = 1435 uM ZT4 C18 H14 O5 c1ccc2c(c1....
81 4CHO - U2Z C12 H15 N3 O Cc1cc(nn1c....
82 3NF9 ic50 = 290 uM CD9 C17 H12 Cl N O5 c1cc2c(cc1....
83 1HYV ic50 > 5 mM TTA C24 H20 As c1ccc(cc1)....
84 3ZSQ Kd = 10.9 uM O4N C31 H34 N2 O6 CCC[C@@H](....
85 4CGD - 8P3 C16 H13 N O3 c1ccc2c(c1....
86 4CF9 - 5EY C22 H20 O7 c1ccc2c(c1....
87 3AVK - SER LEU LYS ILE ASP ASN GLU ASP n/a n/a
88 4CEC - 2SS C29 H34 N2 O7 C=CCN(Cc1c....
89 4CHQ - CWU C18 H16 O5 c1ccc2c(c1....
90 5HRR - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
91 4CGJ - NZL C24 H28 N2 O5 c1ccc2c(c1....
92 3VQB - FBG C9 H7 F O4 c1c(cc(c2c....
93 4GVM ic50 = 1.49 uM LF2 C22 H21 Br Cl N O3 Cc1c(c(c2c....
94 3VQQ - BTE C6 H5 N3 S c1cc(c2c(c....
95 3AVJ - ALA LEU LYS ILE ASP ASN MET ASP n/a n/a
96 4CFD - S8Y C23 H27 N3 O6 CC(C)(C)NC....
97 4JLH ic50 = 15.6 uM 0L9 C19 H15 Br Cl N O3 Cc1c(c(c2c....
98 4CJK - H39 C21 H26 N2 O5 CC(C)C[C@@....
99 4CF8 - V7H C28 H28 N2 O7 c1ccc(cc1)....
100 4CK1 - OM1 C25 H25 N2 O6 COc1ccc(cc....
101 4CHN - ONZ C10 H9 N O5 c1cc(c2c(c....
102 4OJR - 2SQ C26 H28 F N O5 Cc1c(cc(c2....
103 4ID1 - LF0 C25 H27 N O4 Cc1c(c(c2c....
104 3VQ8 - BCU C10 H12 O2 c1ccc2c(c1....
105 3OVN Kd = 2.8 mM MPV C8 H9 N3 S Cn1c(cc(n1....
106 3VQ4 - 0NX C10 H9 N O2 c1ccc(cc1)....
107 4CHZ - H75 C13 H13 Br N2 O c1cc(ccc1N....
108 1QS4 ic50 = 2.3 uM 100 C12 H8 Cl N5 O2 c1cc2c(cc1....
109 4CIG Kd = 214 uM X0P C30 H30 N2 O5 CN(Cc1cccc....
110 5HRS - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
111 3AV9 ic50 = 435 uM SER ALA LYS ILE ASP ASN LEU ASP n/a n/a
112 4CED - 9NS C29 H30 N2 O8 C=CCN(Cc1c....
113 4CEZ - O3N C31 H38 N2 O7 C=CCN(Cc1c....
114 4AHR - I2E C10 H10 O4 c1cc2c(cc1....
115 3ZSO Kd = 7.6 uM O2N C35 H34 N2 O7 COc1ccc(cc....
116 5HRP - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
117 3AO3 - BMC C12 H10 N2 O4 Cn1c(cc(n1....
118 4CJ4 Kd = 432 uM S3G C21 H24 N2 O5 CC(C)C[C@@....
119 4CJS - L0Y C26 H32 N2 O5 CN(Cc1cccc....
120 3ZCM Kd = 519 uM PX3 C28 H28 N2 O6 COc1ccc(cc....
121 3NF6 ic50 = 295 uM IMV C17 H13 N O5 c1ccc2c(c1....
122 4CEA - ZSW C28 H35 N2 O7 CC[C@@H](C....
123 4CJE - Q31 C20 H25 N3 O5 CC(C)C[C@@....
124 4CJ5 Kd = 200 uM 4VW C22 H26 N2 O5 CC(C)C[C@@....
125 3AVL ic50 = 65.8 uM ALA THR LYS ILE ASP ASN LEU ASP n/a n/a
126 4CGH - LOZ C22 H24 N2 O5 c1ccc2c(c1....
127 3NF8 - CDQ C18 H14 Cl N O5 c1cc2c(cc1....
128 3VQA - MWP C8 H7 N O2 S c1cc2c(cc1....
129 4CJV - IV2 C8 H7 Cl N2 S Cc1c(ccc2c....
130 3AVF ic50 = 295 uM ASP LEU LYS ILE ASP ASN LEU ASP n/a n/a
131 3ZSY - OM3 C25 H31 N2 O5 C[N@H+](Cc....
132 4CEQ - QCH C29 H36 N2 O7 CN(Cc1cccc....
133 3VQ5 - MMJ C12 H14 N2 S Cc1c(sc(n1....
134 4AHV - Z5P C10 H11 N3 c1ccc(c(c1....
135 4E1M ic50 = 215 nM TQ2 C24 H27 N O3 Cc1ccc(cc1....
136 5HRN - 65P C31 H32 F2 N2 O4 Cc1c(ccc2c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TQ2; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 TQ2 1 1
2 4BI 0.712329 0.897436
3 LF0 0.62069 0.795455
4 TQX 0.479592 0.7
5 LF2 0.477273 0.875
6 LF8 0.449438 0.871795
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4E1M; Ligand: TQ2; Similar sites found: 67
This union binding pocket(no: 1) in the query (biounit: 4e1m.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2F01 BTQ 0.002981 0.45899 None
2 2F01 BTN 0.02489 0.41722 None
3 1LO8 4CA 0.03509 0.40864 None
4 1JYQ MAZ PTR PTM ASN 0.02677 0.40729 None
5 4F4S EFO 0.005454 0.40104 None
6 1MVN FMN 0.01531 0.40855 1.20482
7 1MDZ PLP 0.004046 0.42618 2.40964
8 1MDZ DCS 0.004333 0.42618 2.40964
9 3BRE C2E 0.0002173 0.413 2.40964
10 2NT8 ATP 0.007335 0.41166 2.40964
11 1ITZ TPP 0.004948 0.41118 2.40964
12 1QRD FAD 0.007809 0.40328 2.40964
13 1O51 ADP 0.004647 0.41544 2.63158
14 2EI4 22B 0.004073 0.43751 3.01205
15 2CFA FAD 0.003094 0.41759 3.01205
16 4C0X AQN 0.01076 0.40735 3.01205
17 4C0X FMN 0.00801 0.40735 3.01205
18 1SS4 GSH 0.001186 0.49715 3.26797
19 1SS4 CIT 0.0304 0.44407 3.26797
20 4FDV 0UK 0.0004672 0.46499 3.34928
21 3S9K CIT 0.01613 0.42673 3.38983
22 4F8L GAL 0.005832 0.44992 3.44828
23 1O9U ADZ 0.01269 0.41538 3.61446
24 4PPU TYR 0.000751 0.41203 3.61446
25 3AHC TPP 0.001989 0.43625 4.21687
26 3F81 STT 0.008183 0.42464 4.21687
27 2XBN PMP 0.006073 0.41075 4.21687
28 1CL2 PPG 0.006089 0.40242 4.21687
29 1C1L GAL BGC 0.006004 0.41673 4.37956
30 5CSM TRP 0.0005805 0.41721 4.81928
31 1R6D NAD 0.02873 0.40806 4.81928
32 1R6D DAU 0.02772 0.40806 4.81928
33 1HDR NAD 0.0003682 0.48803 5.42169
34 1ZCH FMN 0.005279 0.40666 5.42169
35 2VBQ BSJ 0.01468 0.40519 5.45455
36 2C7G FAD 0.01854 0.41794 6.0241
37 2C7G ODP 0.03734 0.40362 6.0241
38 2Q28 TPP 0.0097 0.40254 6.0241
39 4RJK PYR 0.001272 0.48515 6.62651
40 1WTC ACP 0.001036 0.42348 6.62651
41 1VPM COA 0.004652 0.41225 6.62651
42 2AMV BIN 0.01001 0.42615 7.22892
43 1RYI GOA 0.01378 0.41513 7.22892
44 1RKD ADP 0.008584 0.41263 7.22892
45 1RKD RIB 0.008584 0.41263 7.22892
46 2NU8 COA 0.0107 0.40224 7.22892
47 3MPI FAD 0.01899 0.40154 7.22892
48 4KXV TDP DX5 0.008916 0.41854 7.83133
49 4OK9 HIS 0.001068 0.42988 8.05369
50 1QS0 TDP 0.0001515 0.46508 8.43373
51 3GB5 FMN 0.003291 0.41288 9.03614
52 1OLS TDP 0.02079 0.40822 9.03614
53 4LTN NAI 0.032 0.40237 9.03614
54 2V7T SAH 0.003781 0.4653 9.63855
55 3ZPG 5GP 0.008581 0.42364 9.63855
56 1WXI AMP 0.01029 0.41689 10.241
57 1YWQ FMN 0.0009742 0.42692 10.8434
58 2V5E SCR 0.016 0.41799 10.8911
59 3QDT A2G GAL 0.01126 0.41089 11.8881
60 2WR8 SAH 0.01978 0.40079 12.6506
61 3TCT 3MI 0.03943 0.40121 14.1732
62 1T0S BML 0.001102 0.45771 15.0602
63 1DLJ NAI 0.02419 0.40925 15.6627
64 1DLJ UGA 0.02418 0.40925 15.6627
65 1REO FAD 0.02096 0.40367 16.8675
66 1V5F FAD 0.005482 0.4746 20.4819
67 1V5F TPP 0.005482 0.4746 20.4819
Feedback