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Receptor
PDB id Resolution Class Description Source Keywords
4LH5 2.19 Å EC: 2.7.7.- DUAL INHIBITION OF HIV-1 REPLICATION BY INTEGRASE-LEDGF ALLO INHIBITORS IS PREDOMINANT AT POST-INTEGRATION STAGE DURING P RODUCTION RATHER THAN AT INTEGRATION HUMAN IMMUNODEFICIENCY VIRUS 1 TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DUAL INHIBITION OF HIV-1 REPLICATION BY INTEGRASE-L ALLOSTERIC INHIBITORS IS PREDOMINANT AT THE POST-IN STAGE. RETROVIROLOGY V. 10 144 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LF0 A:301;
Valid;
none;
ic50 = 0.23 uM
405.486 C25 H27 N O4 Cc1c(...
MG A:302;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
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: LF0; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 LF0 1 1
2 TQ2 0.62069 0.795455
3 4BI 0.573034 0.729167
4 7SK 0.534653 0.814815
5 TQX 0.52381 0.88
6 LF2 0.407767 0.714286
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: 85
This union binding pocket(no: 1) in the query (biounit: 4e1n.bio1) has 92 residues
No: Leader PDB Ligand Sequence Similarity
1 6CB2 OLC None
2 4V1F BQ1 None
3 5TVI O8N None
4 4ZGM 32M None
5 1NF8 BOG None
6 4F4S EFO None
7 5UGW GSH None
8 3R7F CP None
9 5TVI MYR None
10 5E6O TRP GLU GLU LEU None
11 4WG0 CHD None
12 1HBK COA None
13 4F06 PHB 1.20482
14 5W7B MYR 1.80723
15 4RW3 TDA 1.80723
16 2JHP GUN 1.80723
17 5VJN ADE 1.80723
18 4EOY ASN ASP TRP LEU LEU PRO SER TYR 2.34375
19 2AK3 AMP 2.40964
20 5NM7 GLY 2.40964
21 2GJ5 VD3 2.46914
22 2BCG GER 3.01205
23 5X3R 7Y3 3.01205
24 4O4Z N2O 3.24675
25 4G86 BNT 3.61446
26 2HHP FLC 3.61446
27 5E70 RCD 3.61446
28 3O01 DXC 3.61446
29 5C1M OLC 3.61446
30 4TV1 36M 3.61446
31 1NU4 MLA 4.12371
32 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 4.1841
33 5XQL C2E 4.21687
34 3E70 GDP 4.81928
35 4UCC ZKW 4.81928
36 6CS8 F9Y 4.81928
37 4JCA CIT 4.81928
38 2WOR 2AN 5
39 3AI3 SOE 5.42169
40 3CV2 COA 5.42169
41 6BR8 PGV 5.42169
42 6BR8 6OU 5.42169
43 6BR9 PGV 5.42169
44 4NFE BEN 5.42169
45 3FXU TSU 5.42169
46 1E4I NFG 6.0241
47 3NB0 G6P 6.0241
48 5LX9 OLB 6.0241
49 5V4R MGT 6.17284
50 3W5N RAM 6.62651
51 4Q0A 4OA 6.62651
52 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 6.62651
53 1TV5 N8E 6.62651
54 5I8F ML1 6.66667
55 6GMN F4E 6.79012
56 3X01 AMP 7.22892
57 1ZED PNP 7.22892
58 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 7.83133
59 1XZ3 ICF 7.83133
60 4OGQ 7PH 8.43373
61 5M36 9SZ 8.43373
62 4OGQ UMQ 8.43373
63 5M37 9SZ 8.43373
64 2VWA PTY 8.91089
65 4OKD GLC GLC GLC 9.03614
66 3KP6 SAL 9.27152
67 2BHW NEX 9.63855
68 1R6N 434 9.63855
69 2GWH PCI 10.241
70 6CGN DA 10.241
71 2GBB CIT 11.5385
72 3KPE TM3 11.7647
73 3W54 RNB 12.0482
74 5XJ7 87O 12.6506
75 5Z84 CHD 13.0435
76 5ZCO CHD 13.0435
77 5W97 CHD 13.0435
78 5ZQ4 AMP 14.1026
79 5IUY BOG 14.4578
80 1N13 AG2 17.3077
81 5LWY OLB 18.6916
82 2QQC AG2 18.8679
83 2QQD AG2 18.8679
84 4RJD TFP 19.697
85 2Y69 CHD 24.2857
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
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