Receptor
PDB id Resolution Class Description Source Keywords
3OVN 1.95 Å EC: 2.7.7.7 FRAGMENT-BASED APPROACH TO THE DESIGN OF LIGANDS TARGETING A SITE ON HIV-1 INTEGRASE HUMAN IMMUNODEFICIENCY VIRUS 1 DNA INTEGRATION AIDS INTEGRASE ENDONUCLEASE POLYNUCLEOTITRANSFERASE DNA BINDING VIRAL PROTEIN RNASEH FRAGMENT BVIRAL PROTEIN-TRANSFERASE INHIBITOR COMPLEX
Ref.: FRAGMENT-BASED DESIGN OF LIGANDS TARGETING A NOVEL THE INTEGRASE ENZYME OF HUMAN IMMUNODEFICIENCY VIRU CHEMMEDCHEM V. 6 258 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD A:1003;
A:1004;
B:1001;
B:1002;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
112.411 Cd [Cd+2...
MPV A:213;
B:213;
Valid;
Valid;
none;
none;
Kd = 2.8 mM
179.242 C8 H9 N3 S Cn1c(...
SO4 A:1;
B:2;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
GLC FRU C:1;
Invalid;
none;
submit data
340.281 n/a O=CC1...
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: MPV; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MPV 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: MPV; Similar ligands found: 910
No: Ligand Similarity coefficient
1 L5V 0.9704
2 4PN 0.9694
3 J9N 0.9688
4 7VP 0.9687
5 XDK 0.9681
6 6TZ 0.9656
7 IWT 0.9654
8 R20 0.9644
9 BZE 0.9634
10 PIY 0.9630
11 HQJ 0.9628
12 M3H 0.9621
13 BNL 0.9605
14 PIM 0.9597
15 HX4 0.9594
16 0BP 0.9590
17 M1Z 0.9584
18 TCA 0.9554
19 MSR 0.9549
20 L22 0.9543
21 X48 0.9536
22 CH9 0.9527
23 3PF 0.9521
24 BPY 0.9520
25 F4E 0.9502
26 PO6 0.9496
27 BZ2 0.9496
28 CPZ 0.9493
29 D3G 0.9488
30 A29 0.9473
31 5QY 0.9467
32 PPY 0.9467
33 4LW 0.9466
34 NCT 0.9464
35 D48 0.9464
36 M3E 0.9461
37 ICB 0.9442
38 GVG 0.9441
39 J5I 0.9435
40 GF4 0.9434
41 URO 0.9425
42 795 0.9424
43 TT4 0.9423
44 G3E 0.9423
45 SNU 0.9422
46 BP7 0.9421
47 M45 0.9418
48 R2P 0.9418
49 ESX 0.9416
50 6FZ 0.9413
51 4V2 0.9412
52 6RQ 0.9411
53 4WL 0.9411
54 XIZ 0.9409
55 N3W 0.9407
56 SE2 0.9403
57 A5E 0.9402
58 HIS 0.9400
59 GZL 0.9393
60 PJW 0.9393
61 LNR 0.9393
62 X0W 0.9392
63 GO2 0.9387
64 4XF 0.9386
65 E7S 0.9383
66 2HC 0.9382
67 JG8 0.9381
68 ESP 0.9379
69 AN3 0.9378
70 J9T 0.9375
71 P80 0.9374
72 L99 0.9370
73 XCG 0.9369
74 HJH 0.9368
75 K34 0.9366
76 AOT 0.9363
77 TYL 0.9351
78 1A7 0.9350
79 2F6 0.9349
80 15E 0.9348
81 4ZA 0.9348
82 EN1 0.9334
83 TMG 0.9333
84 J9Q 0.9331
85 ASC 0.9328
86 4P5 0.9325
87 069 0.9325
88 6Q3 0.9323
89 PHE 0.9321
90 TZF 0.9320
91 0NX 0.9316
92 9FL 0.9311
93 HCI 0.9310
94 NYL 0.9308
95 HHI 0.9303
96 36Y 0.9302
97 HIC 0.9299
98 97T 0.9299
99 8NB 0.9296
100 QUS 0.9295
101 CXH 0.9295
102 9CA 0.9289
103 TIH 0.9286
104 AKG 0.9286
105 1IT 0.9285
106 F2W 0.9279
107 LDP 0.9275
108 ALE 0.9272
109 FZM 0.9270
110 0HN 0.9268
111 J6W 0.9268
112 X11 0.9267
113 KTA 0.9267
114 INO 0.9267
115 HC4 0.9266
116 6NT 0.9264
117 4BL 0.9263
118 FK8 0.9261
119 0W1 0.9261
120 428 0.9261
121 YTX 0.9260
122 C1M 0.9250
123 7MU 0.9249
124 CFI 0.9249
125 M4T 0.9248
126 S2P 0.9247
127 8U3 0.9245
128 KTJ 0.9238
129 173 0.9235
130 YZM 0.9234
131 1L5 0.9233
132 F31 0.9232
133 4BY 0.9228
134 HL4 0.9228
135 PHU 0.9226
136 2ZM 0.9225
137 CK2 0.9223
138 92G 0.9223
139 8ZE 0.9222
140 492 0.9218
141 52C 0.9217
142 1F1 0.9216
143 GZ2 0.9215
144 78Y 0.9215
145 X0U 0.9214
146 1Z6 0.9212
147 3NY 0.9212
148 HNL 0.9212
149 FHC 0.9211
150 EOU 0.9210
151 VXX 0.9209
152 0HO 0.9207
153 268 0.9206
154 BZJ 0.9205
155 VNL 0.9204
156 S2G 0.9203
157 KW8 0.9203
158 FEH 0.9203
159 DE5 0.9202
160 3QV 0.9201
161 NIZ 0.9199
162 0JD 0.9193
163 RKV 0.9193
164 DHI 0.9193
165 3ZB 0.9193
166 61M 0.9191
167 15N 0.9191
168 AY4 0.9190
169 3YP 0.9188
170 L14 0.9188
171 363 0.9187
172 DHB 0.9187
173 ESI 0.9186
174 BHO 0.9183
175 E1T 0.9181
176 MXD 0.9180
177 1VK 0.9180
178 PNZ 0.9179
179 OGA 0.9178
180 5LA 0.9177
181 2HU 0.9176
182 FUD 0.9175
183 3C4 0.9172
184 RUY 0.9171
185 HNK 0.9171
186 UNJ 0.9170
187 RA7 0.9169
188 ISZ 0.9169
189 NNO 0.9168
190 0F9 0.9167
191 GVY 0.9167
192 6NI 0.9162
193 9ZE 0.9161
194 5NI 0.9160
195 CK1 0.9160
196 PRA 0.9159
197 3A9 0.9159
198 ONR 0.9157
199 NFA 0.9156
200 GJZ 0.9154
201 93K 0.9154
202 6QF 0.9151
203 ABI 0.9149
204 QSB 0.9148
205 8WO 0.9147
206 4NB 0.9147
207 HA5 0.9146
208 2BG 0.9139
209 ENO 0.9138
210 8XL 0.9136
211 3ID 0.9135
212 HNH 0.9135
213 M6H 0.9134
214 4A3 0.9134
215 FHB 0.9133
216 CHB 0.9133
217 ANC 0.9133
218 AX3 0.9132
219 JDN 0.9130
220 DHC 0.9130
221 P9P 0.9127
222 I1E 0.9127
223 DIR 0.9122
224 B40 0.9122
225 4NC 0.9122
226 JAW 0.9121
227 XIY 0.9121
228 HDH 0.9120
229 49F 0.9120
230 FBB 0.9119
231 9TW 0.9117
232 N91 0.9117
233 2HO 0.9116
234 IHB 0.9114
235 BNF 0.9114
236 3HM 0.9111
237 ANN 0.9109
238 2HG 0.9107
239 4LV 0.9106
240 H4E 0.9106
241 7O4 0.9105
242 LQ2 0.9105
243 AL0 0.9105
244 K2T 0.9105
245 3QM 0.9105
246 463 0.9105
247 LT2 0.9104
248 EYV 0.9103
249 MQN 0.9102
250 T2D 0.9102
251 PAC 0.9100
252 6FB 0.9099
253 46P 0.9098
254 258 0.9098
255 TIU 0.9098
256 39O 0.9098
257 ZYR 0.9096
258 7BC 0.9095
259 AJY 0.9095
260 KJU 0.9095
261 TPA 0.9095
262 DPN 0.9095
263 8NX 0.9094
264 P7Y 0.9093
265 K80 0.9091
266 DMD 0.9090
267 JB8 0.9089
268 GLU 0.9089
269 MYJ 0.9088
270 N2Z 0.9086
271 EXD 0.9086
272 SHI 0.9085
273 SAF 0.9083
274 HGA 0.9081
275 4FF 0.9080
276 LSQ 0.9080
277 AMH 0.9079
278 JRB 0.9075
279 344 0.9075
280 XX2 0.9075
281 D2G 0.9075
282 4JQ 0.9073
283 1KP 0.9071
284 E3X 0.9070
285 X6W 0.9069
286 1M2 0.9066
287 XDE 0.9063
288 94W 0.9063
289 BZ3 0.9061
290 OTR 0.9061
291 GLN 0.9061
292 4BF 0.9058
293 BQ2 0.9057
294 B4O 0.9056
295 3VX 0.9056
296 TYR 0.9056
297 C82 0.9054
298 F9P 0.9049
299 S0D 0.9048
300 RP3 0.9048
301 5OB 0.9047
302 SNO 0.9044
303 GUA 0.9043
304 TYE 0.9042
305 42J 0.9042
306 PFF 0.9040
307 N2I 0.9039
308 12T 0.9039
309 2D2 0.9038
310 0TU 0.9038
311 HFA 0.9037
312 L03 0.9035
313 ES2 0.9034
314 0N7 0.9032
315 B2T 0.9030
316 YPN 0.9027
317 S8V 0.9026
318 JP2 0.9026
319 FBM 0.9026
320 PZI 0.9025
321 TWO 0.9025
322 SSB 0.9024
323 5XC 0.9024
324 Y3L 0.9024
325 5VL 0.9020
326 9FE 0.9020
327 EVF 0.9020
328 PKU 0.9018
329 5RO 0.9014
330 I3E 0.9013
331 ET2 0.9013
332 H42 0.9013
333 4YO 0.9012
334 PH3 0.9010
335 6KT 0.9008
336 PBN 0.9006
337 C53 0.9005
338 2FQ 0.9005
339 N9J 0.9005
340 5GU 0.9004
341 ZXD 0.9003
342 60L 0.9003
343 P81 0.9002
344 LJ3 0.9000
345 1P8 0.9000
346 HQD 0.9000
347 HSO 0.8999
348 M3P 0.8997
349 AEH 0.8997
350 HXY 0.8997
351 MUK 0.8995
352 PBA 0.8995
353 SOR 0.8994
354 2FX 0.8993
355 AJV 0.8992
356 COU 0.8991
357 VM1 0.8990
358 2AL 0.8990
359 2HQ 0.8988
360 G14 0.8988
361 BIK 0.8986
362 4HM 0.8986
363 RAT 0.8984
364 9R5 0.8983
365 5F5 0.8982
366 8WT 0.8982
367 JF6 0.8981
368 7ME 0.8981
369 03V 0.8978
370 NPO 0.8977
371 36E 0.8977
372 TGX 0.8976
373 SYC 0.8976
374 EUG 0.8975
375 PHB 0.8975
376 OKG 0.8972
377 VGD 0.8970
378 KTW 0.8969
379 OCH 0.8969
380 CWJ 0.8967
381 2AQ 0.8967
382 2QC 0.8966
383 4HB 0.8966
384 HHH 0.8966
385 GNW 0.8966
386 MMJ 0.8964
387 4RU 0.8963
388 QIV 0.8962
389 1X4 0.8961
390 PAB 0.8961
391 JFJ 0.8960
392 92P 0.8958
393 JB5 0.8958
394 4FA 0.8955
395 B1J 0.8953
396 DAH 0.8952
397 GO8 0.8950
398 GNM 0.8949
399 259 0.8947
400 PEA 0.8946
401 YOF 0.8945
402 ZME 0.8945
403 56D 0.8944
404 DNF 0.8943
405 EWG 0.8943
406 UN1 0.8942
407 E5X 0.8938
408 1HN 0.8935
409 OK7 0.8935
410 B85 0.8934
411 GGL 0.8934
412 SV4 0.8934
413 30G 0.8932
414 QMP 0.8932
415 7UZ 0.8931
416 ES5 0.8931
417 FQX 0.8931
418 S7S 0.8930
419 4BZ 0.8930
420 BPN 0.8929
421 4FS 0.8929
422 1WC 0.8928
423 ZZA 0.8928
424 LYS 0.8928
425 SYV 0.8927
426 GJP 0.8925
427 SME 0.8924
428 A5H 0.8923
429 GLO 0.8922
430 KYN 0.8922
431 CLW 0.8921
432 9YT 0.8920
433 36R 0.8920
434 FDR 0.8919
435 KOJ 0.8917
436 HBD 0.8916
437 DIN 0.8916
438 50C 0.8916
439 BRH 0.8916
440 BVA 0.8915
441 PBZ 0.8914
442 4Z4 0.8914
443 3R4 0.8913
444 AC6 0.8913
445 GAB 0.8912
446 9UL 0.8912
447 3VQ 0.8911
448 CXF 0.8910
449 M5H 0.8909
450 X0V 0.8907
451 QY9 0.8906
452 W29 0.8905
453 E4P 0.8905
454 V1T 0.8905
455 A3M 0.8904
456 FF2 0.8904
457 QME 0.8902
458 FMQ 0.8902
459 4JT 0.8901
460 L13 0.8901
461 LEL 0.8900
462 F16 0.8899
463 C2Y 0.8898
464 2IT 0.8898
465 DGL 0.8898
466 4NM 0.8897
467 IAC 0.8897
468 ALA ALA 0.8895
469 4FH 0.8894
470 826 0.8893
471 HPS 0.8893
472 3OM 0.8892
473 3OL 0.8892
474 0XT 0.8891
475 XQ0 0.8890
476 FER 0.8890
477 AVA 0.8889
478 0VT 0.8888
479 BQ5 0.8888
480 4MU 0.8887
481 ZRK 0.8887
482 86J 0.8886
483 KMH 0.8885
484 MAJ 0.8885
485 MEQ 0.8885
486 DDU 0.8885
487 DGN 0.8885
488 SW7 0.8884
489 THA 0.8884
490 0SY 0.8883
491 1Y6 0.8882
492 GWM 0.8882
493 AA 0.8881
494 9PL 0.8880
495 5VM 0.8880
496 AZ9 0.8880
497 4MA 0.8880
498 PEY 0.8879
499 EV0 0.8879
500 S0W 0.8879
501 4HP 0.8878
502 HPP 0.8877
503 4SX 0.8876
504 ODO 0.8876
505 6ME 0.8874
506 1XA 0.8873
507 2FT 0.8873
508 SZ7 0.8872
509 N8Y 0.8872
510 SQV 0.8872
511 GYE 0.8872
512 5TY 0.8872
513 LL1 0.8871
514 KDV 0.8871
515 BEA 0.8871
516 RNO 0.8870
517 EKZ 0.8870
518 AX7 0.8870
519 DHR 0.8870
520 JCZ 0.8869
521 YRL 0.8869
522 4I8 0.8869
523 ABV 0.8868
524 A9P 0.8868
525 ODK 0.8866
526 717 0.8866
527 F4K 0.8866
528 N2M 0.8865
529 A7W 0.8864
530 3HG 0.8864
531 MAH 0.8863
532 THU 0.8863
533 Q03 0.8863
534 0LO 0.8863
535 ANF 0.8862
536 KKN 0.8862
537 K97 0.8862
538 HL5 0.8862
539 TAG 0.8862
540 SHA 0.8861
541 DHY 0.8860
542 HBO 0.8858
543 2O6 0.8857
544 DAL DAL 0.8857
545 N7I 0.8855
546 OOG 0.8855
547 JLZ 0.8855
548 SLS 0.8855
549 MMS 0.8854
550 152 0.8854
551 8HC 0.8853
552 DZA 0.8852
553 MRW 0.8852
554 ZEC 0.8849
555 SRO 0.8849
556 0FK 0.8849
557 Z70 0.8847
558 E0O 0.8846
559 XRG 0.8846
560 3Y7 0.8846
561 SKF 0.8844
562 S60 0.8840
563 3PG 0.8837
564 GOJ 0.8836
565 M5E 0.8836
566 TR4 0.8835
567 NDG 0.8835
568 ES7 0.8834
569 SKM 0.8833
570 AHN 0.8833
571 OVM 0.8832
572 5XA 0.8830
573 CIY 0.8830
574 3HB 0.8830
575 BEZ 0.8829
576 IFP 0.8829
577 MPK 0.8829
578 HRM 0.8827
579 QSH 0.8826
580 LR5 0.8825
581 505 0.8824
582 4NZ 0.8824
583 APS 0.8822
584 R9J 0.8821
585 3VS 0.8821
586 4AA 0.8820
587 68A 0.8820
588 JND 0.8819
589 V2Z 0.8819
590 AEG 0.8819
591 TYC 0.8819
592 IOS 0.8817
593 ABF 0.8816
594 JAH 0.8816
595 Z82 0.8816
596 4G2 0.8815
597 BGU 0.8815
598 3AB 0.8815
599 174 0.8813
600 CNI 0.8812
601 FBF 0.8811
602 8OZ 0.8811
603 AH9 0.8810
604 Z5P 0.8810
605 PUE 0.8810
606 OVV 0.8808
607 5HN 0.8808
608 F9Y 0.8808
609 Q06 0.8807
610 SSC 0.8806
611 7R4 0.8802
612 PRZ 0.8802
613 4CS 0.8800
614 A5P 0.8799
615 IV2 0.8797
616 OAA 0.8797
617 4ME 0.8796
618 MS9 0.8796
619 3AE 0.8796
620 KMY 0.8794
621 KUF 0.8793
622 OTW 0.8793
623 5FL 0.8791
624 80G 0.8791
625 650 0.8790
626 5WV 0.8790
627 DPT 0.8790
628 FAN 0.8789
629 7Q1 0.8786
630 2BX 0.8786
631 5F8 0.8785
632 P72 0.8785
633 STT 0.8785
634 DTY 0.8784
635 OW4 0.8783
636 53C 0.8783
637 PHI 0.8783
638 8W9 0.8782
639 TTL 0.8780
640 1PS 0.8780
641 3BZ 0.8779
642 MR1 0.8778
643 TZM 0.8778
644 2MI 0.8776
645 WCE 0.8775
646 DI6 0.8774
647 N8Z 0.8774
648 6MW 0.8773
649 S7J 0.8773
650 27B 0.8771
651 BGC 0.8771
652 SN4 0.8771
653 GDE 0.8770
654 EA1 0.8769
655 SWX 0.8769
656 TB8 0.8768
657 209 0.8766
658 JA8 0.8765
659 Q02 0.8765
660 8GL 0.8764
661 6SD 0.8764
662 XAZ 0.8763
663 MLT 0.8762
664 NAG 0.8761
665 ISN 0.8761
666 5OO 0.8761
667 ENW 0.8758
668 AMQ 0.8756
669 ARG 0.8755
670 5RN 0.8755
671 HG3 0.8755
672 EGR 0.8754
673 HNM 0.8754
674 Q04 0.8753
675 CFA 0.8752
676 4VY 0.8752
677 3NT 0.8751
678 B62 0.8751
679 5XB 0.8751
680 NDH 0.8750
681 DHS 0.8750
682 2K8 0.8749
683 45L 0.8749
684 FCD 0.8749
685 DQU 0.8748
686 PRL 0.8746
687 BRT 0.8745
688 N1E 0.8745
689 RP5 0.8743
690 5GT 0.8743
691 HSX 0.8743
692 44V 0.8742
693 13P 0.8741
694 PMF 0.8739
695 GAL 0.8737
696 9ON 0.8736
697 NMJ 0.8736
698 7WR 0.8734
699 RM1 0.8734
700 LTL 0.8733
701 6J9 0.8728
702 DRG 0.8727
703 FA1 0.8724
704 ITE 0.8723
705 EQW 0.8722
706 5TZ 0.8721
707 3J8 0.8721
708 2AK 0.8721
709 2LT 0.8721
710 DHM 0.8720
711 QX4 0.8720
712 URC 0.8720
713 FBJ 0.8720
714 EMZ 0.8720
715 SEP 0.8718
716 SD4 0.8716
717 4M0 0.8716
718 OEG 0.8715
719 HQT 0.8715
720 FTV 0.8714
721 SKA 0.8712
722 PBC 0.8711
723 MUA 0.8710
724 G12 0.8710
725 ORN 0.8710
726 AAN 0.8709
727 QBS 0.8709
728 CTL 0.8709
729 DGJ 0.8708
730 TSU 0.8708
731 NCA 0.8708
732 44W 0.8706
733 N4E 0.8706
734 XHP 0.8705
735 MVN 0.8704
736 RQD 0.8703
737 6DP 0.8702
738 CC5 0.8701
739 DHK 0.8701
740 2UZ 0.8701
741 0FO 0.8700
742 AEF 0.8700
743 K7M 0.8699
744 DOB 0.8699
745 TU0 0.8699
746 ZBT 0.8699
747 FA0 0.8698
748 BPU 0.8696
749 V55 0.8696
750 DUR 0.8696
751 LMR 0.8695
752 270 0.8695
753 ICO 0.8695
754 ZHA 0.8695
755 BHA 0.8694
756 LVD 0.8694
757 APG 0.8693
758 G3P 0.8692
759 F06 0.8692
760 AMS 0.8691
761 QBK 0.8691
762 5QX 0.8691
763 RMN 0.8691
764 HHS 0.8690
765 S0E 0.8690
766 GGB 0.8688
767 IF7 0.8687
768 49O 0.8687
769 MD6 0.8686
770 549 0.8682
771 DYA 0.8681
772 KT7 0.8680
773 FCR 0.8679
774 4XV 0.8679
775 KWB 0.8678
776 TSS 0.8678
777 NF3 0.8677
778 PLP 0.8677
779 B2J 0.8676
780 GXY 0.8675
781 12Q 0.8674
782 5JQ 0.8674
783 TOF 0.8674
784 8TX 0.8673
785 3HP 0.8672
786 JAE 0.8672
787 CCU 0.8672
788 FBS 0.8670
789 GRO 0.8670
790 KJH 0.8670
791 ONH 0.8669
792 M4E 0.8668
793 4TU 0.8668
794 2PV 0.8668
795 GLC 0.8667
796 2PK 0.8667
797 0FR 0.8667
798 7W1 0.8665
799 CCD 0.8664
800 M4S 0.8663
801 BEN 0.8663
802 OQC 0.8662
803 7W4 0.8662
804 SYM 0.8662
805 SR1 0.8661
806 F0J 0.8661
807 PH2 0.8661
808 4J8 0.8660
809 TZL 0.8659
810 36M 0.8659
811 BSA 0.8658
812 8D6 0.8658
813 7MW 0.8657
814 QWN 0.8656
815 B55 0.8655
816 D1G 0.8654
817 75K 0.8654
818 OXC 0.8653
819 G3H 0.8651
820 3HA 0.8651
821 ORO 0.8650
822 TRP 0.8650
823 BDP 0.8649
824 XXG 0.8647
825 XBT 0.8647
826 PGH 0.8645
827 QMR 0.8643
828 M6N 0.8643
829 4A5 0.8642
830 DBH 0.8642
831 FUM 0.8640
832 JR2 0.8638
833 5NU 0.8637
834 6ZX 0.8636
835 BAM 0.8636
836 5CU 0.8635
837 J9W 0.8634
838 FBW 0.8634
839 M1Q 0.8634
840 CWS 0.8632
841 54X 0.8632
842 DCZ 0.8632
843 SMN 0.8630
844 DX3 0.8630
845 BTM 0.8630
846 4JC 0.8629
847 F60 0.8629
848 JGB 0.8627
849 F1X 0.8626
850 PXL 0.8624
851 MZT 0.8623
852 4XS 0.8621
853 ROI 0.8620
854 4CM 0.8620
855 3Z8 0.8619
856 QXW 0.8618
857 7MX 0.8618
858 RSO 0.8618
859 4HC 0.8614
860 8CM 0.8613
861 AHR 0.8611
862 XIF XYP 0.8611
863 F12 0.8611
864 FP1 0.8608
865 I3A 0.8608
866 AJ2 0.8606
867 JYB 0.8606
868 1P7 0.8603
869 9RW 0.8602
870 SAN 0.8602
871 0P6 0.8600
872 AC0 0.8600
873 R8V 0.8600
874 XM0 0.8599
875 692 0.8599
876 5GV 0.8598
877 UFV 0.8598
878 261 0.8595
879 PD2 0.8594
880 11S 0.8592
881 IQ5 0.8592
882 LO1 0.8591
883 NIO 0.8590
884 14J 0.8590
885 HX2 0.8583
886 CLZ 0.8582
887 PSE 0.8581
888 7N0 0.8580
889 1Z8 0.8579
890 DEE 0.8578
891 NOJ 0.8576
892 3R6 0.8576
893 N0Z 0.8575
894 2EC 0.8570
895 MET 0.8566
896 XCZ 0.8566
897 U7E 0.8562
898 CSN 0.8562
899 OMD 0.8561
900 CCE 0.8560
901 XI7 0.8557
902 6PC 0.8553
903 NTN 0.8551
904 MLZ 0.8550
905 DE3 0.8550
906 6L6 0.8543
907 TIY 0.8537
908 JMG 0.8530
909 GB5 0.8525
910 K25 0.8514
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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