Receptor
PDB id Resolution Class Description Source Keywords
3AO4 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
833 A:1;
B:1;
 Valid;
Valid;
 none;
none;
 Kd = 8.5 mM
217.224 C11 H11 N3 O2 Cn1c(...
CD A:1001;
A:1002;
B:1003;
B:1004;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
112.411 Cd [Cd+2...
CL A:501;
B:502;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
SO4 A:752;
A:753;
B:751;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4E1N 2 Å EC: 2.7.7.7 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: 833; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 833 1 1
2 BMC 0.603448 0.759259
3 AVX 0.467742 0.90566
Similar Ligands (3D)
Ligand no: 1; Ligand: 833; Similar ligands found: 798
No: Ligand Similarity coefficient
1 JCZ 0.9756
2 0UL 0.9645
3 S0D 0.9592
4 C4E 0.9585
5 363 0.9576
6 5B2 0.9570
7 5E5 0.9553
8 FCW 0.9534
9 QME 0.9514
10 4CN 0.9507
11 XCG 0.9504
12 9JT 0.9503
13 0OK 0.9498
14 2JX 0.9491
15 FZM 0.9484
16 0SY 0.9475
17 6SD 0.9471
18 JMG 0.9470
19 PIQ 0.9467
20 7EH 0.9467
21 ZZA 0.9464
22 F40 0.9462
23 6H2 0.9461
24 ZRK 0.9455
25 MR6 0.9451
26 0DF 0.9443
27 G14 0.9434
28 2QV 0.9426
29 4AU 0.9426
30 LZ5 0.9418
31 5F1 0.9413
32 BBY 0.9401
33 BP7 0.9401
34 6P3 0.9398
35 TMG 0.9397
36 PQM 0.9389
37 2P3 0.9388
38 EAT 0.9383
39 5AD 0.9377
40 3VQ 0.9374
41 FYR 0.9372
42 OLU 0.9368
43 TRP 0.9366
44 3D8 0.9366
45 X48 0.9365
46 4GU 0.9365
47 2QU 0.9362
48 LR2 0.9359
49 4FF 0.9357
50 5ER 0.9354
51 2D2 0.9352
52 6DQ 0.9346
53 Q4G 0.9336
54 L5D 0.9335
55 IQQ 0.9330
56 TID 0.9327
57 3VS 0.9324
58 X2M 0.9324
59 PRL 0.9321
60 5TZ 0.9319
61 FHV 0.9316
62 2PV 0.9316
63 28A 0.9316
64 LL1 0.9315
65 1XS 0.9314
66 78Y 0.9313
67 PQS 0.9311
68 L2K 0.9310
69 11X 0.9309
70 6FB 0.9306
71 NKI 0.9306
72 3D1 0.9305
73 5VU 0.9301
74 4G2 0.9300
75 II4 0.9298
76 8D6 0.9296
77 1HP 0.9296
78 I2E 0.9296
79 XYP XYP 0.9293
80 2PK 0.9290
81 RSV 0.9284
82 A73 0.9282
83 P4L 0.9282
84 0FR 0.9279
85 47V 0.9277
86 VC3 0.9276
87 25F 0.9276
88 DXK 0.9275
89 IOP 0.9268
90 9CE 0.9267
91 EV2 0.9267
92 3F4 0.9266
93 1V1 0.9265
94 9FH 0.9262
95 FY8 0.9260
96 RGK 0.9259
97 6MW 0.9258
98 SWX 0.9251
99 5F8 0.9245
100 RKV 0.9244
101 7L4 0.9244
102 XYS XYS 0.9242
103 5H6 0.9239
104 20D 0.9238
105 M83 0.9238
106 DFL 0.9237
107 SZ5 0.9235
108 5FL 0.9234
109 CC5 0.9234
110 8CC 0.9233
111 ZRL 0.9230
112 68B 0.9230
113 4FC 0.9229
114 A51 0.9225
115 ARJ 0.9220
116 KLS 0.9219
117 MR5 0.9218
118 ODK 0.9215
119 A5H 0.9215
120 FBC 0.9214
121 KF5 0.9211
122 92G 0.9210
123 M4N 0.9209
124 XYP XDN 0.9209
125 F18 0.9208
126 1ZC 0.9207
127 C0H 0.9206
128 XIF XYP 0.9202
129 5S9 0.9201
130 XIL 0.9201
131 TJM 0.9199
132 5FD 0.9198
133 5NN 0.9198
134 RE4 0.9196
135 4Z9 0.9196
136 FCD 0.9196
137 AOY 0.9192
138 3GX 0.9192
139 C53 0.9191
140 HRM 0.9189
141 XDN XYP 0.9188
142 NOC 0.9188
143 XYP XIF 0.9187
144 ADN 0.9186
145 YE6 0.9185
146 MR4 0.9184
147 XI7 0.9184
148 XDL XYP 0.9182
149 HH6 0.9182
150 0XR 0.9181
151 ERZ 0.9181
152 A9B 0.9181
153 WLH 0.9180
154 IDZ 0.9180
155 5TO 0.9174
156 4I8 0.9174
157 CBE 0.9173
158 4ZF 0.9170
159 2GQ 0.9170
160 0K7 0.9167
161 Q0K 0.9167
162 6QT 0.9165
163 0ON 0.9164
164 PUE 0.9161
165 Q2S 0.9160
166 LUM 0.9160
167 7FZ 0.9152
168 QIV 0.9151
169 EQW 0.9151
170 LTN 0.9150
171 6C8 0.9145
172 1FE 0.9143
173 6C9 0.9143
174 2FX 0.9143
175 E3X 0.9141
176 H75 0.9141
177 NE2 0.9139
178 3IP 0.9138
179 TPM 0.9138
180 KWB 0.9137
181 FT6 0.9133
182 AVA 0.9133
183 XEV 0.9133
184 G2V 0.9129
185 245 0.9129
186 28B 0.9127
187 IMH 0.9126
188 Y3L 0.9126
189 DHC 0.9121
190 FQX 0.9120
191 A6W 0.9120
192 YE7 0.9120
193 NIY 0.9120
194 DAH 0.9117
195 4UM 0.9116
196 LI7 0.9113
197 D26 0.9112
198 5V7 0.9111
199 AP6 0.9110
200 GVY 0.9109
201 D25 0.9107
202 0NX 0.9100
203 P2L 0.9099
204 1AJ 0.9097
205 WA1 0.9097
206 BX4 0.9096
207 BZQ 0.9096
208 QKU 0.9094
209 49P 0.9092
210 272 0.9092
211 7G2 0.9090
212 1V4 0.9090
213 TYR 0.9090
214 RVE 0.9089
215 2J1 0.9089
216 JF5 0.9089
217 0LO 0.9087
218 NQ7 0.9084
219 DUR 0.9084
220 9BF 0.9083
221 1A5 0.9081
222 LIG 0.9079
223 Q92 0.9078
224 6C5 0.9076
225 397 0.9074
226 OA1 0.9073
227 4FE 0.9072
228 NAL 0.9071
229 7G0 0.9071
230 6FG 0.9070
231 C82 0.9068
232 GJG 0.9068
233 57D 0.9067
234 S1D 0.9066
235 1V3 0.9064
236 WCU 0.9063
237 HC4 0.9063
238 6J5 0.9060
239 3VX 0.9059
240 H35 0.9058
241 VBC 0.9057
242 38E 0.9057
243 AWE 0.9056
244 C0W 0.9056
245 JSX 0.9056
246 TVC 0.9056
247 IEE 0.9055
248 FER 0.9055
249 U13 0.9054
250 1Q4 0.9053
251 RCV 0.9053
252 4Z1 0.9052
253 WDW 0.9048
254 4BX 0.9048
255 STV 0.9047
256 EES 0.9043
257 JF8 0.9043
258 MHB 0.9042
259 XYS XYP 0.9042
260 FMQ 0.9042
261 GO2 0.9041
262 A5Q 0.9040
263 TCR 0.9039
264 ENO 0.9038
265 4BY 0.9037
266 VM1 0.9036
267 5N5 0.9036
268 9UL 0.9035
269 MMS 0.9034
270 P80 0.9034
271 M78 0.9033
272 PFF 0.9033
273 B1J 0.9032
274 AMR 0.9029
275 GJK 0.9028
276 1EB 0.9027
277 FF2 0.9026
278 KMY 0.9024
279 AUV 0.9022
280 XDK 0.9022
281 CDJ 0.9021
282 8V8 0.9020
283 CK2 0.9019
284 6BK 0.9018
285 GB5 0.9017
286 JGB 0.9016
287 5WK 0.9014
288 3JC 0.9014
289 P81 0.9013
290 S7D 0.9012
291 IIH 0.9012
292 H4B 0.9012
293 N91 0.9011
294 7FU 0.9008
295 4V2 0.9007
296 LWS 0.9007
297 H2W 0.9005
298 5TU 0.9004
299 3L1 0.9002
300 5OR 0.9001
301 P4T 0.9000
302 NK5 0.8999
303 A7Q 0.8998
304 1KN 0.8996
305 5P3 0.8995
306 NYJ 0.8995
307 92O 0.8994
308 5F5 0.8994
309 72D 0.8993
310 W8L 0.8993
311 DDC 0.8992
312 3ZB 0.8992
313 GB4 0.8990
314 LJ3 0.8989
315 26C 0.8988
316 ZTW 0.8987
317 4BF 0.8985
318 7O4 0.8984
319 AJG 0.8984
320 BGU 0.8983
321 L22 0.8983
322 F4K 0.8982
323 5WN 0.8981
324 THM 0.8979
325 OUG 0.8978
326 7ZO 0.8978
327 LEL 0.8977
328 ZEA 0.8975
329 2LW 0.8974
330 96Z 0.8973
331 L03 0.8972
332 MKN 0.8972
333 EMU 0.8970
334 D9Z 0.8964
335 5ZM 0.8963
336 GZ2 0.8963
337 FC2 0.8961
338 BPY 0.8957
339 5BX 0.8957
340 5GV 0.8956
341 5SJ 0.8954
342 PLP 0.8954
343 OA4 0.8954
344 NXB 0.8953
345 1VK 0.8953
346 4HB 0.8950
347 2QC 0.8950
348 S0A 0.8949
349 EQA 0.8947
350 MUK 0.8947
351 3SU 0.8946
352 0NJ 0.8944
353 531 0.8944
354 ZHA 0.8943
355 TB8 0.8942
356 ZIP 0.8942
357 WV7 0.8941
358 VT3 0.8941
359 ZEZ 0.8941
360 6C4 0.8940
361 CHQ 0.8940
362 52F 0.8940
363 8M5 0.8939
364 08C 0.8939
365 OUA 0.8938
366 LR8 0.8937
367 JBZ 0.8937
368 WG8 0.8936
369 5OO 0.8935
370 5M2 0.8935
371 97K 0.8934
372 5C1 0.8933
373 2LT 0.8932
374 PCQ 0.8931
375 801 0.8930
376 M3W 0.8930
377 D64 0.8930
378 1FL 0.8929
379 EN1 0.8928
380 91F 0.8927
381 QBP 0.8925
382 6HO 0.8924
383 K7H 0.8924
384 120 0.8923
385 BMZ 0.8922
386 122 0.8922
387 6KT 0.8921
388 OJD 0.8920
389 HNT 0.8919
390 BXS 0.8919
391 CNI 0.8918
392 CUQ 0.8917
393 TIA 0.8917
394 51Y 0.8917
395 3WL 0.8917
396 LO1 0.8917
397 ZSP 0.8916
398 1SF 0.8916
399 BIO 0.8915
400 Q9T 0.8913
401 TOH 0.8913
402 MD6 0.8910
403 NRA 0.8910
404 ITE 0.8910
405 EST 0.8907
406 CX6 0.8907
407 P93 0.8907
408 NY4 0.8907
409 U4J 0.8907
410 DTR 0.8907
411 TYC 0.8906
412 124 0.8905
413 J38 0.8905
414 3Q0 0.8903
415 0DJ 0.8903
416 BSU 0.8901
417 XYP XYS 0.8901
418 LVY 0.8900
419 94X 0.8900
420 1DR 0.8900
421 NEU 0.8898
422 D2G 0.8897
423 121 0.8896
424 K80 0.8896
425 X0U 0.8893
426 WA2 0.8893
427 F02 0.8892
428 3WO 0.8892
429 3WN 0.8892
430 JVD 0.8891
431 4NP 0.8891
432 A05 0.8890
433 E9L 0.8889
434 3CA 0.8889
435 KYN 0.8886
436 PPY 0.8886
437 27F 0.8885
438 C0V 0.8885
439 KLE 0.8885
440 NIF 0.8882
441 1R5 0.8881
442 B21 0.8880
443 2WU 0.8879
444 TIZ 0.8879
445 ZME 0.8878
446 HPP 0.8877
447 UN3 0.8876
448 5WT 0.8875
449 PZX 0.8874
450 1DA 0.8874
451 3RP 0.8871
452 NDD 0.8870
453 DT7 0.8869
454 BVS 0.8868
455 LU2 0.8868
456 3D3 0.8867
457 3C5 0.8866
458 IS2 0.8866
459 BQ2 0.8865
460 QR2 0.8865
461 O9Q 0.8865
462 EWG 0.8863
463 KW7 0.8862
464 DX7 0.8861
465 THU 0.8861
466 AV4 0.8861
467 613 0.8860
468 MSR 0.8858
469 ALE 0.8855
470 39Z 0.8854
471 MXD 0.8854
472 S98 0.8853
473 JAH 0.8853
474 UAY 0.8853
475 CPZ 0.8852
476 SNU 0.8849
477 UNJ 0.8849
478 SSY 0.8849
479 P7V 0.8848
480 YZ9 0.8848
481 AGI 0.8848
482 36Y 0.8845
483 4AF 0.8845
484 VGS 0.8845
485 A63 0.8845
486 0MB 0.8845
487 T21 0.8844
488 GEN 0.8843
489 ZEC 0.8842
490 4XF 0.8842
491 DDU 0.8841
492 M5H 0.8841
493 GNW 0.8840
494 L15 0.8839
495 657 0.8839
496 4NS 0.8837
497 ZIQ 0.8837
498 4BL 0.8833
499 VUP 0.8833
500 Z21 0.8832
501 LJ1 0.8832
502 A5E 0.8832
503 795 0.8832
504 80G 0.8831
505 G1L 0.8830
506 428 0.8830
507 S0W 0.8829
508 72G 0.8828
509 6ZW 0.8826
510 1A7 0.8826
511 CL9 0.8826
512 SQV 0.8825
513 4MB 0.8822
514 9NB 0.8822
515 YIP 0.8821
516 1UZ 0.8820
517 DTY 0.8820
518 BZE 0.8820
519 5GT 0.8819
520 7ZL 0.8819
521 78U 0.8819
522 X6W 0.8819
523 DFV 0.8818
524 GJB 0.8817
525 UL1 0.8813
526 2UD 0.8813
527 LJ2 0.8813
528 HX4 0.8812
529 492 0.8811
530 CFA 0.8811
531 G6P 0.8810
532 S60 0.8810
533 Z70 0.8810
534 KWV 0.8809
535 GNG 0.8809
536 ESJ 0.8809
537 4L2 0.8808
538 MJW 0.8807
539 FWD 0.8803
540 22T 0.8802
541 2L1 0.8802
542 DBS 0.8801
543 68A 0.8801
544 3IL 0.8799
545 LVD 0.8798
546 STL 0.8797
547 VFM 0.8795
548 8NB 0.8793
549 P7Y 0.8792
550 LC1 0.8792
551 83D 0.8792
552 AJ1 0.8791
553 CR4 0.8790
554 5O6 0.8789
555 14W 0.8789
556 0X2 0.8789
557 L1T 0.8788
558 V2Z 0.8787
559 H2B 0.8787
560 5TY 0.8786
561 MZR 0.8786
562 LZ4 0.8784
563 G30 0.8782
564 BZJ 0.8779
565 L3L 0.8778
566 MFR 0.8777
567 LJ5 0.8776
568 3R4 0.8773
569 1Q1 0.8773
570 Q11 0.8771
571 PLR 0.8770
572 HPR 0.8770
573 SNJ 0.8769
574 U7E 0.8766
575 7MW 0.8765
576 U55 0.8764
577 LFN 0.8763
578 5P7 0.8763
579 IQZ 0.8763
580 CH9 0.8763
581 54X 0.8762
582 PZ8 0.8761
583 OQC 0.8761
584 U14 0.8761
585 PTB 0.8760
586 D3G 0.8759
587 1ER 0.8758
588 90G 0.8757
589 IOS 0.8757
590 4AB 0.8757
591 1Q2 0.8756
592 D1G 0.8755
593 D1Y 0.8755
594 AD6 0.8753
595 4F8 0.8751
596 18E 0.8751
597 JRO 0.8750
598 4K2 0.8750
599 S0E 0.8749
600 N9J 0.8746
601 NEO 0.8745
602 PNP 0.8745
603 SYE 0.8745
604 KLV 0.8745
605 A 0.8744
606 1V8 0.8743
607 NFZ 0.8742
608 MMJ 0.8741
609 108 0.8741
610 LOT 0.8741
611 GO8 0.8741
612 6HP 0.8740
613 HJ7 0.8736
614 37E 0.8736
615 NPX 0.8736
616 EAJ 0.8735
617 H70 0.8735
618 S62 0.8734
619 E6Q 0.8734
620 DNQ 0.8734
621 0RY 0.8733
622 TCA 0.8733
623 8EU 0.8732
624 K4V 0.8732
625 PRH 0.8731
626 23M 0.8731
627 HBI 0.8730
628 DX2 0.8730
629 LLT 0.8730
630 4FP 0.8729
631 K3D 0.8726
632 CUE 0.8725
633 DCF 0.8725
634 HPZ 0.8725
635 M28 0.8725
636 SQM 0.8724
637 SKF 0.8723
638 CMG 0.8722
639 1OT 0.8721
640 5TT 0.8720
641 BVB 0.8718
642 9ZE 0.8717
643 6L6 0.8716
644 KHP 0.8714
645 7N8 0.8712
646 802 0.8711
647 344 0.8710
648 J1K 0.8710
649 5CK 0.8709
650 EZL 0.8705
651 5RP 0.8705
652 JCQ 0.8705
653 CK1 0.8703
654 BNL 0.8703
655 4CF 0.8702
656 Q8G 0.8701
657 PH3 0.8700
658 N9M 0.8700
659 BHS 0.8699
660 V1T 0.8698
661 GHQ 0.8696
662 3Y7 0.8696
663 JWS 0.8695
664 4R1 0.8695
665 3CX 0.8695
666 EQU 0.8694
667 E9S 0.8694
668 A26 0.8691
669 HHS 0.8691
670 MQR 0.8689
671 JGY 0.8689
672 W29 0.8685
673 EUE 0.8685
674 NOS 0.8684
675 OX2 0.8684
676 PIT 0.8683
677 A6P 0.8680
678 AN3 0.8678
679 GZV 0.8677
680 CWE 0.8676
681 4YE 0.8676
682 XRS 0.8675
683 ZYQ 0.8675
684 K0G 0.8675
685 IYR 0.8674
686 TCC 0.8674
687 QC1 0.8674
688 CSN 0.8671
689 8HH 0.8671
690 LOX XYP 0.8670
691 MT6 0.8670
692 B4L 0.8670
693 1PS 0.8666
694 GLP 0.8665
695 ANC 0.8664
696 6WR 0.8663
697 N7I 0.8663
698 7VP 0.8662
699 549 0.8662
700 8NX 0.8662
701 ESE 0.8661
702 PMP 0.8661
703 3WK 0.8659
704 HRD 0.8658
705 RDT 0.8658
706 B7H 0.8657
707 HWB 0.8656
708 3MI 0.8656
709 0OY 0.8652
710 SJR 0.8651
711 HPK 0.8649
712 DRG 0.8649
713 IMK 0.8646
714 FHC 0.8642
715 CC6 0.8641
716 6QF 0.8638
717 6ZX 0.8638
718 3XH 0.8633
719 2OX 0.8633
720 6DH 0.8632
721 RUG 0.8632
722 1QV 0.8632
723 1EL 0.8630
724 6FX 0.8630
725 2PW 0.8630
726 M5E 0.8629
727 BSA 0.8629
728 GXD 0.8628
729 6EN 0.8626
730 N5B 0.8626
731 FMC 0.8625
732 BG6 0.8625
733 XTS 0.8624
734 041 0.8622
735 CIY 0.8621
736 UN4 0.8620
737 CZ0 0.8620
738 VFG 0.8619
739 IPO 0.8619
740 5CQ 0.8616
741 THA 0.8616
742 GT4 0.8615
743 9KZ 0.8610
744 6VW 0.8610
745 BNY 0.8608
746 STZ 0.8607
747 OT4 0.8602
748 1UT 0.8600
749 LFQ 0.8600
750 6TJ 0.8599
751 P9E 0.8599
752 2HC 0.8598
753 0F3 0.8598
754 4RG 0.8597
755 J3Z 0.8596
756 QUE 0.8596
757 6WU 0.8592
758 HBO 0.8592
759 68C 0.8592
760 6GP 0.8591
761 SU9 0.8590
762 PE2 0.8589
763 KCH 0.8589
764 NU3 0.8589
765 SOV 0.8585
766 Q5M 0.8581
767 BJ4 0.8581
768 6NZ 0.8581
769 CXH 0.8578
770 HWD 0.8577
771 OSY 0.8572
772 IW4 0.8572
773 SJK 0.8570
774 2J2 0.8568
775 2UZ 0.8568
776 JP2 0.8567
777 5WW 0.8561
778 NZ4 0.8557
779 TU0 0.8556
780 TH1 0.8555
781 135 0.8554
782 17M 0.8550
783 8XL 0.8549
784 HIC 0.8549
785 8YH 0.8548
786 LDC 0.8547
787 AOT 0.8546
788 SNV 0.8544
789 0H5 0.8541
790 M4E 0.8541
791 HPX 0.8539
792 CIU 0.8538
793 FTK 0.8538
794 Z3R 0.8528
795 API 0.8528
796 WS6 0.8528
797 FMH 0.8524
798 3QV 0.8520
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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