Receptor
PDB id Resolution Class Description Source Keywords
3VQA 1.9 Å EC: 2.7.7.7 HIV-1 IN CORE DOMAIN IN COMPLEX WITH 1-BENZOTHIOPHEN-6-AMINE DIOXIDE HUMAN IMMUNODEFICIENCY VIRUS 1 RNASEH DNA BINDING DNA CLEAVAGE DNA INTEGRATION TRANSFERTRANSFERASE INHIBITOR COMPLEX
Ref.: PARALLEL SCREENING OF LOW MOLECULAR WEIGHT FRAGMENT LIBRARIES: DO DIFFERENCES IN METHODOLOGY AFFECT HIT IDENTIFICATION? J BIOMOL SCREEN V. 18 147 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD B:302;
A:301;
A:302;
B:301;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
112.411 Cd [Cd+2...
SO4 A:303;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
MWP B:303;
 Valid;
 none;
 submit data
181.212 C8 H7 N O2 S c1cc2...
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: MWP; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MWP 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: MWP; Similar ligands found: 1109
No: Ligand Similarity coefficient
1 DBX 0.9879
2 KBB 0.9823
3 EYK 0.9767
4 SXS 0.9744
5 6M4 0.9731
6 LSA 0.9598
7 CWS 0.9568
8 KUF 0.9564
9 1P7 0.9555
10 GTQ 0.9554
11 0P6 0.9543
12 54G 0.9532
13 5M0 0.9531
14 5RG 0.9528
15 9TZ 0.9526
16 FBV 0.9523
17 LT2 0.9521
18 5MK 0.9512
19 GM7 0.9510
20 8CM 0.9488
21 XCZ 0.9488
22 RAT 0.9480
23 GJS 0.9478
24 QAT 0.9474
25 51R 0.9467
26 3Z8 0.9466
27 OCH 0.9460
28 0W8 0.9459
29 QAS 0.9458
30 BGC 0.9457
31 FBW 0.9456
32 KT7 0.9452
33 SX1 0.9444
34 JB5 0.9432
35 COU 0.9422
36 5B1 0.9420
37 E7Z 0.9418
38 2AQ 0.9415
39 03V 0.9413
40 ES5 0.9413
41 GZ8 0.9412
42 4FS 0.9411
43 SRO 0.9409
44 GLC 0.9409
45 6CS 0.9405
46 GCS 0.9405
47 4M4 0.9403
48 EUG 0.9403
49 2HQ 0.9403
50 B5D 0.9396
51 20J 0.9396
52 86J 0.9388
53 K5W 0.9385
54 M2K 0.9377
55 3DO 0.9376
56 4JT 0.9360
57 9MG 0.9360
58 V55 0.9359
59 Q71 0.9355
60 173 0.9355
61 H42 0.9354
62 RMN 0.9349
63 Q88 0.9345
64 I3A 0.9343
65 HXX 0.9342
66 23J 0.9339
67 3FH 0.9334
68 1LQ 0.9332
69 F31 0.9329
70 6M9 0.9327
71 9RW 0.9325
72 8OZ 0.9324
73 1SQ 0.9323
74 1NP 0.9319
75 NHG 0.9318
76 7HQ 0.9317
77 24W 0.9315
78 3R6 0.9314
79 EJZ 0.9312
80 CWM 0.9311
81 JBH 0.9309
82 SMN 0.9307
83 1DW 0.9307
84 DIN 0.9306
85 N5J 0.9299
86 JPZ 0.9299
87 G3E 0.9298
88 A7W 0.9291
89 091 0.9290
90 4HM 0.9289
91 BZX 0.9289
92 G5V 0.9288
93 5Q0 0.9284
94 G3F 0.9282
95 4Z4 0.9281
96 RM1 0.9281
97 O72 0.9281
98 ES1 0.9280
99 JAE 0.9280
100 RNS 0.9277
101 9EW 0.9277
102 ICO 0.9277
103 N8Y 0.9276
104 3Z7 0.9276
105 BZ3 0.9275
106 7B4 0.9275
107 EKZ 0.9272
108 M0W 0.9271
109 EDR 0.9271
110 CTL 0.9271
111 4HC 0.9270
112 1LM 0.9270
113 4YS 0.9269
114 5IQ 0.9269
115 YQA 0.9269
116 8S0 0.9268
117 5WY 0.9263
118 2D0 0.9263
119 HJP 0.9261
120 8ZE 0.9260
121 PE0 0.9259
122 D48 0.9257
123 M1Q 0.9257
124 ES0 0.9256
125 0LH 0.9256
126 XX3 0.9255
127 5SG 0.9254
128 SVD 0.9253
129 EA1 0.9251
130 ISN 0.9250
131 3PF 0.9250
132 DBJ 0.9245
133 MRW 0.9245
134 FOT 0.9243
135 R8V 0.9243
136 AZ8 0.9241
137 KKN 0.9241
138 J9W 0.9238
139 UNC 0.9238
140 5OB 0.9238
141 VNL 0.9238
142 HQY 0.9236
143 KBG 0.9235
144 GAB 0.9234
145 BE2 0.9234
146 VOH 0.9232
147 2ZQ 0.9232
148 Q24 0.9230
149 ES7 0.9230
150 GAL 0.9230
151 NTM 0.9229
152 KJU 0.9229
153 LGC 0.9227
154 BK9 0.9227
155 IFP 0.9226
156 CFI 0.9224
157 M6N 0.9224
158 2CK 0.9222
159 HLZ 0.9222
160 FUD 0.9222
161 0RW 0.9222
162 L3Q 0.9222
163 5QY 0.9222
164 BHO 0.9221
165 F05 0.9219
166 SAL 0.9219
167 3ID 0.9215
168 SE2 0.9215
169 8GC 0.9215
170 5WV 0.9214
171 5H1 0.9213
172 EVA 0.9213
173 AKH 0.9212
174 KFH 0.9212
175 X0V 0.9212
176 B60 0.9210
177 KLW 0.9208
178 SOR 0.9208
179 GYE 0.9207
180 FBT 0.9205
181 5MB 0.9205
182 FB1 0.9205
183 M5K 0.9202
184 14O 0.9202
185 AJ2 0.9202
186 8WT 0.9202
187 INO 0.9201
188 IJZ 0.9200
189 5XC 0.9200
190 XQ0 0.9200
191 N2I 0.9198
192 4ZC 0.9197
193 7VS 0.9195
194 F12 0.9194
195 MAQ 0.9194
196 TTL 0.9193
197 PMB 0.9192
198 PZI 0.9191
199 2AK 0.9190
200 DHQ 0.9189
201 Q6T 0.9186
202 JND 0.9186
203 42A 0.9184
204 PHT 0.9183
205 J5I 0.9183
206 C2U 0.9183
207 NDH 0.9183
208 3HB 0.9182
209 4FH 0.9181
210 7W4 0.9181
211 5RN 0.9181
212 TH7 0.9181
213 CTS 0.9180
214 QUZ 0.9180
215 MEW 0.9180
216 4JQ 0.9180
217 F0J 0.9179
218 3NT 0.9179
219 VNJ 0.9179
220 42C 0.9178
221 5GU 0.9178
222 F60 0.9177
223 BEA 0.9176
224 5MI 0.9175
225 KOJ 0.9175
226 OVV 0.9175
227 DMD 0.9174
228 ES9 0.9173
229 Q02 0.9173
230 069 0.9173
231 3SK 0.9173
232 AQO 0.9172
233 6AI 0.9170
234 NIZ 0.9169
235 2K4 0.9169
236 32X 0.9169
237 2EC 0.9169
238 HQT 0.9168
239 QX4 0.9168
240 MO8 0.9167
241 NPY 0.9165
242 WOO 0.9161
243 APZ 0.9161
244 4CS 0.9161
245 EOL 0.9159
246 FB2 0.9159
247 SWA 0.9155
248 Q77 0.9153
249 5QX 0.9153
250 NMJ 0.9153
251 LZM 0.9152
252 ALL 0.9151
253 H4N 0.9150
254 7ME 0.9150
255 PXL 0.9150
256 SVN 0.9150
257 A13 0.9149
258 DQU 0.9148
259 11S 0.9147
260 12Q 0.9146
261 GLO 0.9144
262 BCU 0.9143
263 MUA 0.9142
264 4SX 0.9140
265 PXM 0.9137
266 HLR 0.9136
267 IV2 0.9134
268 BDP 0.9134
269 53C 0.9133
270 2BG 0.9132
271 4MU 0.9131
272 5HN 0.9131
273 KJH 0.9130
274 ADZ 0.9130
275 MR1 0.9130
276 0JD 0.9128
277 M1H 0.9128
278 X05 0.9127
279 45L 0.9127
280 ROI 0.9127
281 3AB 0.9125
282 M0Q 0.9125
283 GCB 0.9125
284 HH8 0.9124
285 JLZ 0.9124
286 SYV 0.9123
287 XYL 0.9123
288 2HO 0.9122
289 9DG 0.9122
290 7W1 0.9121
291 ES6 0.9121
292 7VJ 0.9120
293 3U4 0.9120
294 0FO 0.9120
295 NNO 0.9119
296 AZ9 0.9118
297 DNF 0.9117
298 APG 0.9116
299 ISZ 0.9116
300 DA4 0.9115
301 4XH 0.9115
302 EN1 0.9115
303 H7Y 0.9114
304 DX3 0.9113
305 FBM 0.9109
306 URQ 0.9109
307 ASC 0.9108
308 AJV 0.9108
309 GCU 0.9108
310 A29 0.9107
311 AZA 0.9107
312 UEG 0.9105
313 GV9 0.9104
314 DHB 0.9102
315 4YO 0.9101
316 SHA 0.9101
317 DRL 0.9101
318 GOX 0.9100
319 3HA 0.9100
320 3F0 0.9100
321 XHP 0.9100
322 FBU 0.9099
323 NDM 0.9098
324 44V 0.9097
325 MAN 0.9097
326 R9Y 0.9097
327 1WG 0.9096
328 DBH 0.9095
329 TLA 0.9093
330 IFL 0.9093
331 4SV 0.9092
332 URC 0.9092
333 MQN 0.9091
334 KDV 0.9091
335 4P0 0.9091
336 XAN 0.9091
337 4NC 0.9090
338 F9P 0.9090
339 XX2 0.9090
340 FE DB1 0.9089
341 M1A 0.9089
342 FK1 0.9089
343 FDB 0.9089
344 DIU 0.9089
345 3OC 0.9089
346 BRT 0.9088
347 WCE 0.9087
348 M1E 0.9087
349 XXG 0.9086
350 LCN 0.9086
351 ABV 0.9086
352 NVU 0.9086
353 AHR 0.9086
354 TSS 0.9085
355 IP0 0.9085
356 JBE 0.9083
357 HPA 0.9082
358 B62 0.9080
359 GUN 0.9080
360 MYJ 0.9080
361 MJ2 0.9079
362 QWN 0.9079
363 1XN 0.9078
364 HIO 0.9078
365 MXN 0.9077
366 JKE 0.9077
367 OXC 0.9076
368 6ME 0.9075
369 3M0 0.9075
370 A09 0.9075
371 OTW 0.9074
372 SKA 0.9074
373 7N0 0.9073
374 9PY 0.9071
375 HIS 0.9071
376 FHB 0.9070
377 GT0 0.9069
378 67N 0.9069
379 1U6 0.9069
380 3BZ 0.9068
381 150 0.9068
382 0TU 0.9067
383 ADE 0.9064
384 4A3 0.9063
385 DOR 0.9063
386 1DJ 0.9062
387 3HM 0.9061
388 Q7A 0.9061
389 0N7 0.9060
390 GOG 0.9060
391 PA1 0.9058
392 MNN 0.9056
393 93K 0.9056
394 XIY 0.9055
395 6LW 0.9053
396 XQG 0.9053
397 92K 0.9052
398 25W 0.9052
399 TAR 0.9051
400 TSR 0.9051
401 NOJ 0.9051
402 HHA 0.9050
403 3WA 0.9050
404 OA3 0.9049
405 2CQ 0.9048
406 CBF 0.9045
407 44W 0.9045
408 NOY 0.9044
409 ASO 0.9044
410 DMJ 0.9043
411 OAA 0.9043
412 TOF 0.9042
413 A2F 0.9042
414 3NY 0.9041
415 GLY PRO 0.9040
416 9TW 0.9039
417 6OT 0.9039
418 MHK 0.9039
419 LNR 0.9037
420 8NY 0.9034
421 FRU 0.9033
422 JBK 0.9032
423 RB5 0.9032
424 329 0.9031
425 HQD 0.9031
426 FBB 0.9030
427 HMH 0.9030
428 GLT 0.9030
429 HA5 0.9028
430 AZG 0.9025
431 6AP 0.9024
432 G4D 0.9024
433 BTE 0.9022
434 DX4 0.9021
435 2H5 0.9021
436 9RH 0.9019
437 5RO 0.9019
438 IGA 0.9018
439 1AL 0.9018
440 SHG 0.9015
441 6NT 0.9015
442 3IT 0.9013
443 BMA 0.9011
444 BTY 0.9011
445 ZXD 0.9011
446 QXW 0.9010
447 8TX 0.9010
448 K2T 0.9010
449 7MK 0.9009
450 9FL 0.9009
451 FH2 0.9009
452 XAZ 0.9007
453 EXO 0.9007
454 P9P 0.9006
455 5CU 0.9006
456 1DV 0.9006
457 MB1 0.9005
458 G2F 0.9005
459 2MI 0.9005
460 DIE 0.9005
461 9DA 0.9004
462 6GU 0.9004
463 9R5 0.9004
464 AX7 0.9003
465 270 0.9003
466 3SL 0.9003
467 10L 0.9002
468 FA0 0.9002
469 OMD 0.9002
470 GCW 0.9001
471 TWO 0.9000
472 G6D 0.8999
473 6VD 0.8998
474 YH7 0.8997
475 TTY 0.8997
476 MVN 0.8996
477 4VY 0.8996
478 7MU 0.8995
479 0FK 0.8995
480 DPZ 0.8994
481 141 0.8993
482 75K 0.8993
483 290 0.8993
484 0HN 0.8991
485 NGO 0.8991
486 7WV 0.8991
487 6R8 0.8989
488 JBQ 0.8989
489 495 0.8989
490 7ZE 0.8988
491 TVP 0.8986
492 4ME 0.8985
493 9HX 0.8985
494 UFO 0.8985
495 4XR 0.8985
496 CHB 0.8984
497 XM0 0.8984
498 4AV 0.8984
499 QDK 0.8984
500 7HP 0.8983
501 5NE 0.8983
502 3MB 0.8983
503 OVM 0.8981
504 CFP 0.8980
505 MNM 0.8979
506 SWD 0.8979
507 ALA PRO 0.8978
508 KJY 0.8977
509 G2H 0.8977
510 45C 0.8976
511 SYG 0.8976
512 TGX 0.8975
513 1M2 0.8974
514 LDP 0.8974
515 BAM 0.8974
516 7NI 0.8973
517 SJ5 0.8973
518 FDK 0.8972
519 HX3 0.8972
520 BEN 0.8970
521 293 0.8969
522 XYP 0.8969
523 1P3 0.8968
524 2MN 0.8968
525 2ZM 0.8968
526 ORO 0.8967
527 UAN 0.8967
528 NCA 0.8967
529 3BU 0.8964
530 AAS 0.8964
531 2PG 0.8961
532 XSP 0.8961
533 ADA 0.8961
534 AOS 0.8961
535 BEZ 0.8960
536 1WD 0.8958
537 HH5 0.8956
538 6MP 0.8952
539 5NU 0.8951
540 F9Y 0.8950
541 2HU 0.8948
542 1XM 0.8948
543 NCD 0.8947
544 BOA 0.8946
545 MBG 0.8946
546 LXC 0.8946
547 4AA 0.8945
548 36R 0.8945
549 NBZ 0.8945
550 ZWZ 0.8944
551 L7T 0.8944
552 FYU 0.8943
553 ET2 0.8943
554 0HO 0.8942
555 XXP 0.8942
556 PH2 0.8941
557 34D 0.8941
558 HHR 0.8941
559 SRT 0.8940
560 8W9 0.8940
561 DOB 0.8940
562 GLA 0.8940
563 DGJ 0.8940
564 GTR 0.8939
565 OW4 0.8938
566 J9Q 0.8938
567 P92 0.8936
568 HQ9 0.8935
569 1P8 0.8935
570 RHU 0.8935
571 PBA 0.8934
572 AJY 0.8934
573 AEH 0.8933
574 B53 0.8932
575 OVP 0.8932
576 DHS 0.8931
577 GAF 0.8931
578 15E 0.8930
579 L99 0.8930
580 AFR 0.8929
581 DEN 0.8929
582 2AL 0.8929
583 SAN 0.8929
584 B55 0.8928
585 PZA 0.8928
586 4TU 0.8927
587 TC7 0.8927
588 KGK 0.8927
589 6PC 0.8926
590 MLT 0.8926
591 LKA 0.8924
592 8WO 0.8924
593 BHA 0.8921
594 MCT 0.8921
595 SKM 0.8920
596 CLW 0.8919
597 9CA 0.8918
598 3YP 0.8918
599 J9T 0.8918
600 URF 0.8918
601 BCP 0.8917
602 3DM 0.8917
603 IDM 0.8916
604 DHK 0.8916
605 LFR 0.8915
606 HMU 0.8914
607 PHE 0.8914
608 92P 0.8914
609 NIO 0.8913
610 IFM 0.8912
611 AW5 0.8912
612 PX7 0.8912
613 TSU 0.8912
614 GLN 0.8912
615 IHB 0.8912
616 GDE 0.8911
617 FP1 0.8911
618 YCP 0.8911
619 ES2 0.8909
620 GXY 0.8909
621 39O 0.8907
622 GCO 0.8907
623 HKD 0.8907
624 GYP 0.8906
625 MT0 0.8906
626 IF7 0.8906
627 GZL 0.8905
628 PBC 0.8905
629 T9G 0.8905
630 23A 0.8904
631 PDC 0.8903
632 4M0 0.8902
633 FAN 0.8902
634 HNQ 0.8902
635 VXX 0.8901
636 97T 0.8901
637 PRZ 0.8900
638 5WX 0.8899
639 SIF 0.8899
640 GHM 0.8899
641 IPZ 0.8899
642 7WR 0.8899
643 4NG 0.8898
644 0CU 0.8898
645 PHU 0.8896
646 PEY 0.8896
647 QSB 0.8896
648 6NI 0.8895
649 E1T 0.8893
650 EQT 0.8893
651 TPA 0.8893
652 2A9 0.8892
653 PQ0 0.8892
654 NQ 0.8891
655 UFV 0.8890
656 7WA 0.8890
657 BP1 0.8890
658 RSF 0.8890
659 82I 0.8889
660 PYQ 0.8889
661 15N 0.8888
662 1IT 0.8888
663 4ZE 0.8888
664 5VM 0.8888
665 717 0.8888
666 QBK 0.8887
667 D1X 0.8886
668 XBZ 0.8885
669 F4Z 0.8885
670 ABI 0.8884
671 ZYR 0.8884
672 3A9 0.8884
673 JA8 0.8884
674 5NI 0.8883
675 HZQ 0.8883
676 8GK 0.8883
677 CLZ 0.8882
678 4J8 0.8882
679 JAW 0.8881
680 R8S 0.8881
681 39U 0.8880
682 JFJ 0.8880
683 1PT 0.8880
684 SOE 0.8879
685 2AC 0.8879
686 RXA 0.8879
687 TH0 0.8877
688 FCR 0.8877
689 HSO 0.8876
690 3XX 0.8876
691 4HO 0.8876
692 TIU 0.8876
693 1F1 0.8875
694 PFL 0.8875
695 8HC 0.8875
696 95Z 0.8874
697 8K2 0.8873
698 NTN 0.8872
699 QUS 0.8870
700 C2Y 0.8870
701 2YU 0.8870
702 MWM 0.8870
703 8VN 0.8870
704 MT5 0.8869
705 2LY 0.8868
706 IPB 0.8867
707 3MG 0.8866
708 GXL 0.8865
709 1U1 0.8865
710 QPR 0.8865
711 QSC 0.8864
712 JXN 0.8864
713 QSH 0.8864
714 94W 0.8863
715 5JQ 0.8863
716 DS0 0.8862
717 24B 0.8862
718 B57 0.8860
719 UNU 0.8860
720 WBU 0.8860
721 ZZ8 0.8859
722 TT4 0.8859
723 G1O 0.8858
724 FHC 0.8858
725 JZ9 0.8857
726 FBS 0.8857
727 KTA 0.8856
728 PRF 0.8856
729 8IG 0.8855
730 4JJ 0.8854
731 2MP 0.8853
732 4CL 0.8853
733 9ZE 0.8853
734 XYD 0.8852
735 34A 0.8851
736 HA7 0.8850
737 2FQ 0.8850
738 ZZZ 0.8850
739 GRE 0.8848
740 LMR 0.8848
741 FUC 0.8848
742 CWJ 0.8847
743 PEP 0.8847
744 RIB 0.8846
745 DIG 0.8845
746 275 0.8845
747 PFB 0.8845
748 XBT 0.8844
749 54D 0.8844
750 PM6 0.8843
751 9FE 0.8842
752 3TJ 0.8841
753 VK3 0.8839
754 27Y 0.8838
755 4P5 0.8837
756 NID 0.8836
757 OXZ 0.8836
758 6M1 0.8835
759 6F0 0.8835
760 M3H 0.8834
761 VGL 0.8833
762 H62 0.8832
763 NCT 0.8831
764 28N 0.8831
765 1SA 0.8831
766 VGD 0.8830
767 CXP 0.8829
768 948 0.8829
769 SF9 0.8829
770 JXZ 0.8829
771 ES4 0.8827
772 IND 0.8826
773 AH8 0.8826
774 FDR 0.8825
775 D3M 0.8825
776 ONR 0.8825
777 GIV 0.8824
778 MWJ 0.8824
779 NPO 0.8823
780 NK 0.8821
781 JZ2 0.8821
782 0F9 0.8821
783 X6X 0.8820
784 JUG 0.8820
785 AC0 0.8820
786 A1U 0.8818
787 ISE 0.8817
788 ABE 0.8816
789 HQJ 0.8815
790 JDN 0.8814
791 ENL 0.8813
792 QX2 0.8813
793 5JL 0.8812
794 ESI 0.8811
795 FBG 0.8809
796 2FG 0.8808
797 M58 0.8808
798 INE 0.8808
799 HT4 0.8807
800 4JP 0.8805
801 JG8 0.8805
802 2C2 0.8805
803 TDR 0.8804
804 HF2 0.8804
805 PD2 0.8804
806 ZBT 0.8803
807 14J 0.8803
808 FA1 0.8802
809 BZF 0.8800
810 DYA 0.8800
811 TM7 0.8800
812 AZF 0.8799
813 5NS 0.8798
814 6RQ 0.8796
815 SLS 0.8795
816 5JC 0.8794
817 8H8 0.8794
818 X09 0.8794
819 2ZV 0.8793
820 BNT 0.8793
821 BR9 0.8791
822 II6 0.8791
823 ZZT 0.8790
824 43M 0.8790
825 BZI 0.8789
826 1GN 0.8789
827 12M 0.8789
828 G3H 0.8788
829 5DI 0.8788
830 GIO 0.8788
831 1MC 0.8787
832 149 0.8787
833 PHB 0.8786
834 PYD 0.8785
835 ICP 0.8785
836 MS9 0.8784
837 BDF 0.8783
838 8XQ 0.8783
839 MPI 0.8782
840 7B3 0.8782
841 GVH 0.8781
842 GIF 0.8781
843 1KP 0.8780
844 67X 0.8780
845 CFF 0.8778
846 LZ1 0.8777
847 RAM 0.8777
848 7A3 0.8775
849 TEP 0.8775
850 AMG 0.8775
851 0R1 0.8774
852 INS 0.8774
853 DFU 0.8774
854 D07 0.8773
855 7MX 0.8772
856 SS1 0.8772
857 FGZ 0.8772
858 L5V 0.8771
859 152 0.8771
860 61M 0.8770
861 FPY 0.8769
862 0OC 0.8768
863 DEE 0.8768
864 2TQ 0.8768
865 BZ2 0.8768
866 52C 0.8767
867 AKG 0.8766
868 0XT 0.8766
869 PSV 0.8766
870 M4E 0.8763
871 37T 0.8763
872 7CT 0.8762
873 3RK 0.8762
874 XXR 0.8761
875 MZG 0.8760
876 1LN 0.8757
877 2LP 0.8757
878 FPK 0.8756
879 PEQ 0.8754
880 GCV 0.8754
881 I6G 0.8753
882 NSP 0.8751
883 5MH 0.8750
884 YIO 0.8750
885 TAG 0.8749
886 261 0.8749
887 CN0 0.8749
888 O7U 0.8749
889 FLV 0.8748
890 R67 0.8748
891 ARB 0.8747
892 3R9 0.8746
893 HBO 0.8746
894 BNS 0.8745
895 FUL 0.8745
896 MMA 0.8745
897 Y8I 0.8745
898 PHH 0.8744
899 PCA 0.8743
900 K34 0.8742
901 30G 0.8742
902 Z5P 0.8741
903 5UC 0.8740
904 RIP 0.8739
905 IAC 0.8738
906 XDE 0.8737
907 ODO 0.8737
908 4XV 0.8736
909 8G0 0.8735
910 MZB 0.8734
911 S76 0.8734
912 4A5 0.8734
913 F5B 0.8731
914 6TZ 0.8731
915 12B 0.8730
916 E5X 0.8730
917 JIF 0.8729
918 0W1 0.8729
919 JZ3 0.8729
920 RPQ 0.8728
921 286 0.8726
922 NK1 0.8726
923 GVG 0.8725
924 2SX 0.8724
925 XYS 0.8724
926 64K 0.8723
927 MAJ 0.8721
928 0CT 0.8721
929 226 0.8721
930 JF2 0.8720
931 DNC 0.8720
932 TLD 0.8719
933 C2A 0.8719
934 4XS 0.8719
935 K97 0.8719
936 JZ1 0.8718
937 QY9 0.8718
938 0MK 0.8717
939 FIX 0.8717
940 ICT 0.8715
941 SF6 0.8715
942 SEP 0.8715
943 R8A 0.8715
944 39A 0.8714
945 GAG 0.8713
946 6JN 0.8713
947 JZ4 0.8712
948 F1A 0.8711
949 0TR 0.8711
950 PKU 0.8711
951 JXW 0.8710
952 LRH 0.8709
953 ZVO 0.8709
954 PAB 0.8709
955 PAC 0.8708
956 9KH 0.8708
957 GLU 0.8707
958 AC6 0.8707
959 LLQ 0.8707
960 1DQ 0.8707
961 T6C 0.8705
962 6FZ 0.8704
963 E35 0.8704
964 1Y6 0.8703
965 P72 0.8703
966 KTW 0.8702
967 4KL 0.8700
968 DLY 0.8699
969 GBD 0.8697
970 TEO 0.8697
971 7MH 0.8694
972 1A7 0.8692
973 PIM 0.8690
974 REL 0.8690
975 FQI 0.8690
976 BSP 0.8689
977 4V6 0.8688
978 KYA 0.8687
979 DFB 0.8687
980 4VS 0.8686
981 AX3 0.8686
982 HCI 0.8686
983 LZ2 0.8684
984 NTZ 0.8684
985 ADK 0.8684
986 F6P 0.8683
987 3C1 0.8680
988 3MA 0.8680
989 3C2 0.8680
990 RUY 0.8678
991 IT2 0.8676
992 PBZ 0.8675
993 209 0.8674
994 H33 0.8674
995 OHP 0.8673
996 JVN 0.8670
997 CXF 0.8669
998 4MA 0.8669
999 IWT 0.8669
1000 NBG 0.8668
1001 SS2 0.8668
1002 0R0 0.8667
1003 4WL 0.8667
1004 Z82 0.8666
1005 HFA 0.8664
1006 CIT 0.8664
1007 HBD 0.8663
1008 JF1 0.8663
1009 G12 0.8663
1010 826 0.8663
1011 4JO 0.8662
1012 B0D 0.8660
1013 9KT 0.8660
1014 XRX 0.8659
1015 4ZA 0.8659
1016 JKZ 0.8658
1017 DGL 0.8658
1018 PJW 0.8657
1019 KVP 0.8657
1020 0FN 0.8656
1021 60P 0.8655
1022 ASP 0.8654
1023 LI6 0.8653
1024 GP9 0.8653
1025 M4T 0.8652
1026 R9S 0.8652
1027 FA3 0.8652
1028 QWW 0.8652
1029 B85 0.8651
1030 ARA 0.8651
1031 OXQ 0.8648
1032 QMP 0.8647
1033 PQK 0.8646
1034 OK7 0.8645
1035 I1N 0.8645
1036 AS3 0.8643
1037 5AC 0.8643
1038 MT8 0.8641
1039 ESX 0.8641
1040 IDH 0.8640
1041 TFU 0.8640
1042 IL5 0.8637
1043 J9N 0.8636
1044 FLC 0.8634
1045 2O6 0.8633
1046 JF4 0.8633
1047 QIC 0.8632
1048 7CZ 0.8630
1049 P3K 0.8630
1050 MFU 0.8627
1051 KDG 0.8627
1052 JYB 0.8622
1053 ASN 0.8622
1054 2F6 0.8618
1055 2K8 0.8617
1056 SW7 0.8617
1057 YSO 0.8617
1058 SYA 0.8614
1059 PPY 0.8614
1060 IUR 0.8612
1061 RSO 0.8612
1062 CH9 0.8611
1063 680 0.8610
1064 WOT 0.8610
1065 JTH 0.8610
1066 PEZ 0.8607
1067 4NO 0.8606
1068 ICB 0.8605
1069 MQB 0.8603
1070 LT3 0.8602
1071 R20 0.8602
1072 AUD 0.8601
1073 BCF 0.8597
1074 LPK 0.8596
1075 M45 0.8595
1076 57O 0.8590
1077 DHR 0.8587
1078 HHS 0.8584
1079 174 0.8581
1080 FCA 0.8580
1081 E7S 0.8580
1082 5CL 0.8578
1083 1N4 0.8577
1084 RM4 0.8576
1085 KDF 0.8567
1086 F81 0.8567
1087 MFB 0.8563
1088 KW8 0.8562
1089 BPU 0.8561
1090 HFB 0.8559
1091 6BL 0.8558
1092 2DR 0.8558
1093 OTD 0.8553
1094 DQN 0.8552
1095 N8P 0.8550
1096 1XA 0.8546
1097 ESP 0.8544
1098 O2A 0.8543
1099 JU2 0.8540
1100 VC2 0.8540
1101 3QV 0.8540
1102 PEA 0.8539
1103 V1T 0.8535
1104 PGH 0.8533
1105 DHY 0.8532
1106 9X6 0.8526
1107 URP 0.8523
1108 HY3 0.8522
1109 06B 0.8509
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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