Receptor
PDB id Resolution Class Description Source Keywords
3VQP 2.1 Å EC: 2.7.7.7 HIV-1 IN CORE DOMAIN IN COMPLEX WITH 2,3-DIHYDRO-1,4-BENZODI YLMETHANOL 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 A:301;
A:302;
B:302;
B:301;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
112.411 Cd [Cd+2...
SO4 A:305;
A:304;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
DBJ A:306;
Valid;
none;
submit data
166.174 C9 H10 O3 c1cc(...
CL A:303;
Invalid;
none;
submit data
35.453 Cl [Cl-]
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: DBJ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DBJ 1 1
2 5WY 0.428571 0.641026
Similar Ligands (3D)
Ligand no: 1; Ligand: DBJ; Similar ligands found: 1100
No: Ligand Similarity coefficient
1 7VS 1.0000
2 M0Q 1.0000
3 M0W 0.9993
4 M1E 0.9954
5 HLZ 0.9950
6 M1H 0.9920
7 5WX 0.9891
8 I3A 0.9837
9 YSO 0.9817
10 1LQ 0.9796
11 7ZE 0.9755
12 9MG 0.9718
13 4HC 0.9716
14 7HQ 0.9695
15 Q6T 0.9687
16 2ZQ 0.9684
17 BTE 0.9677
18 J9W 0.9674
19 9DG 0.9662
20 3WA 0.9659
21 4XH 0.9650
22 24W 0.9647
23 ICO 0.9629
24 0P6 0.9622
25 GUN 0.9617
26 XAN 0.9617
27 HPA 0.9613
28 1SQ 0.9610
29 ES1 0.9610
30 KIB 0.9608
31 C2U 0.9607
32 BGC 0.9602
33 ADE 0.9601
34 0W8 0.9598
35 G3F 0.9592
36 5IQ 0.9590
37 HQY 0.9590
38 UAN 0.9583
39 HH8 0.9580
40 N5J 0.9580
41 4YS 0.9580
42 FOT 0.9580
43 INE 0.9579
44 5OB 0.9579
45 7B4 0.9578
46 42C 0.9577
47 AKH 0.9574
48 8S0 0.9573
49 1NP 0.9570
50 5Q0 0.9570
51 LSA 0.9570
52 GLC 0.9569
53 DIE 0.9569
54 LGC 0.9567
55 54G 0.9566
56 GAL 0.9562
57 7HP 0.9562
58 JPZ 0.9560
59 5RG 0.9556
60 HQD 0.9550
61 GTQ 0.9547
62 BK9 0.9545
63 5RN 0.9541
64 M1Q 0.9536
65 PE0 0.9530
66 HJP 0.9529
67 5SG 0.9520
68 GIO 0.9518
69 NTM 0.9513
70 5M0 0.9512
71 URC 0.9511
72 SAL 0.9506
73 1LM 0.9504
74 IJZ 0.9504
75 5MK 0.9503
76 VNL 0.9501
77 UNC 0.9500
78 AZ8 0.9500
79 3IT 0.9500
80 PHT 0.9500
81 SRO 0.9497
82 Q88 0.9494
83 GCS 0.9493
84 O72 0.9490
85 M5K 0.9490
86 AQO 0.9490
87 MEW 0.9490
88 LZM 0.9490
89 3DO 0.9489
90 BZ3 0.9486
91 3MG 0.9485
92 F05 0.9480
93 6VD 0.9477
94 RM1 0.9477
95 6CS 0.9475
96 ORO 0.9471
97 495 0.9470
98 AJ2 0.9470
99 MT0 0.9470
100 42A 0.9470
101 XQG 0.9470
102 HZQ 0.9470
103 8XQ 0.9470
104 X09 0.9468
105 D07 0.9467
106 I6G 0.9465
107 3NT 0.9464
108 3Z8 0.9463
109 PFB 0.9463
110 Q24 0.9462
111 12B 0.9460
112 7NI 0.9460
113 NID 0.9460
114 PDC 0.9460
115 MO8 0.9459
116 1XN 0.9450
117 GAB 0.9450
118 25W 0.9445
119 DQU 0.9435
120 KBG 0.9434
121 FYU 0.9434
122 BE2 0.9428
123 DHQ 0.9427
124 JBH 0.9426
125 3M0 0.9423
126 DIU 0.9423
127 KLW 0.9422
128 XYP 0.9421
129 AZA 0.9420
130 6M4 0.9418
131 ES6 0.9417
132 B62 0.9416
133 OXC 0.9411
134 G6D 0.9406
135 3U4 0.9403
136 2EC 0.9402
137 6MP 0.9400
138 TTY 0.9400
139 3HA 0.9394
140 4ME 0.9391
141 3F0 0.9388
142 3MB 0.9385
143 SVN 0.9382
144 3DM 0.9382
145 HQT 0.9380
146 32X 0.9380
147 YH7 0.9380
148 BOA 0.9380
149 9TZ 0.9380
150 FE DB1 0.9378
151 IGA 0.9378
152 GCB 0.9376
153 5RO 0.9375
154 VK3 0.9374
155 UEG 0.9372
156 ALL 0.9372
157 SHA 0.9371
158 BP1 0.9370
159 DIN 0.9370
160 4CS 0.9370
161 KJY 0.9370
162 SHG 0.9369
163 8TX 0.9368
164 GCU 0.9363
165 8CM 0.9360
166 12Q 0.9360
167 6AP 0.9360
168 HNQ 0.9360
169 CWS 0.9360
170 NMJ 0.9359
171 B57 0.9355
172 MHK 0.9354
173 BZX 0.9354
174 0LH 0.9353
175 141 0.9353
176 FLV 0.9353
177 FA0 0.9353
178 Z5P 0.9352
179 B60 0.9350
180 1XM 0.9350
181 7WA 0.9350
182 DBH 0.9350
183 3HB 0.9347
184 DRL 0.9346
185 53C 0.9343
186 8GK 0.9341
187 ES4 0.9340
188 10L 0.9340
189 ADZ 0.9340
190 A2F 0.9338
191 7B3 0.9334
192 R8V 0.9334
193 SWA 0.9333
194 HH5 0.9333
195 NDM 0.9333
196 QPR 0.9330
197 DX4 0.9330
198 EA1 0.9330
199 MRW 0.9330
200 VNJ 0.9329
201 WOO 0.9325
202 MS9 0.9325
203 OVV 0.9324
204 MAQ 0.9323
205 PRF 0.9322
206 290 0.9320
207 9DA 0.9320
208 CFP 0.9320
209 4TU 0.9320
210 V55 0.9318
211 DNC 0.9317
212 5CU 0.9317
213 DOB 0.9314
214 B53 0.9313
215 F0J 0.9312
216 JKE 0.9312
217 7VJ 0.9311
218 SXS 0.9311
219 MR1 0.9311
220 A7W 0.9310
221 PM6 0.9310
222 6M9 0.9310
223 9HX 0.9310
224 CWM 0.9310
225 XXR 0.9310
226 JBQ 0.9308
227 261 0.9307
228 FP1 0.9307
229 SKA 0.9306
230 PXL 0.9304
231 TTL 0.9304
232 5QX 0.9302
233 KUF 0.9300
234 ES0 0.9300
235 NDH 0.9299
236 DFB 0.9297
237 NOJ 0.9295
238 3R6 0.9294
239 GRE 0.9294
240 GLT 0.9293
241 P9P 0.9293
242 3Z7 0.9292
243 EXO 0.9291
244 EQT 0.9290
245 AZ9 0.9290
246 2D0 0.9290
247 KJH 0.9290
248 AZG 0.9290
249 BCP 0.9290
250 FBG 0.9289
251 GYE 0.9289
252 TVP 0.9284
253 HHA 0.9282
254 F12 0.9282
255 CTL 0.9280
256 KKN 0.9280
257 7W1 0.9280
258 4MU 0.9280
259 APZ 0.9280
260 BDP 0.9279
261 JUG 0.9278
262 KIA 0.9278
263 5NU 0.9278
264 PXM 0.9277
265 JXN 0.9277
266 EVA 0.9276
267 KJU 0.9276
268 329 0.9275
269 M2K 0.9275
270 AJV 0.9274
271 DOR 0.9274
272 ISE 0.9273
273 MUA 0.9270
274 G1O 0.9270
275 NVU 0.9267
276 O2A 0.9267
277 2MN 0.9266
278 92P 0.9266
279 G5V 0.9265
280 6GU 0.9264
281 M6N 0.9264
282 HA7 0.9260
283 0N7 0.9260
284 ISN 0.9260
285 PQ0 0.9257
286 5NS 0.9257
287 0RW 0.9255
288 KT7 0.9254
289 SR4 0.9252
290 MVL 0.9252
291 OW4 0.9250
292 D1X 0.9250
293 GOG 0.9250
294 M5N 0.9250
295 NLA 0.9248
296 6ME 0.9246
297 6F0 0.9245
298 MWP 0.9245
299 AIN 0.9244
300 HLD 0.9244
301 QX4 0.9244
302 HXX 0.9244
303 RXA 0.9240
304 44V 0.9239
305 HMU 0.9238
306 SX1 0.9237
307 BMA 0.9237
308 GDE 0.9233
309 5NE 0.9232
310 NQ 0.9230
311 PYQ 0.9230
312 ES7 0.9230
313 COU 0.9230
314 9EW 0.9229
315 TSS 0.9228
316 AW5 0.9227
317 CTS 0.9225
318 E7Z 0.9224
319 TEP 0.9224
320 8GC 0.9224
321 4SV 0.9223
322 7ME 0.9222
323 CLZ 0.9221
324 0CU 0.9220
325 4KL 0.9220
326 QAT 0.9220
327 4JT 0.9219
328 1WD 0.9217
329 H42 0.9217
330 5XC 0.9216
331 44W 0.9216
332 2ZV 0.9216
333 KYA 0.9214
334 2AL 0.9214
335 4HM 0.9213
336 NTZ 0.9211
337 39A 0.9210
338 IFM 0.9210
339 3BZ 0.9210
340 GOX 0.9209
341 286 0.9208
342 OVM 0.9207
343 QBK 0.9206
344 680 0.9205
345 DHK 0.9205
346 C2Y 0.9205
347 JZ3 0.9205
348 PD2 0.9204
349 4M0 0.9203
350 BHA 0.9202
351 BHO 0.9201
352 5JQ 0.9200
353 FDB 0.9200
354 091 0.9199
355 DHB 0.9199
356 GT0 0.9197
357 JBK 0.9197
358 F31 0.9197
359 ZZT 0.9197
360 ZZ8 0.9196
361 OA3 0.9194
362 1P7 0.9193
363 9TW 0.9192
364 M1A 0.9190
365 226 0.9190
366 XHP 0.9190
367 N2I 0.9190
368 1P3 0.9189
369 PRZ 0.9189
370 LZ2 0.9188
371 LT2 0.9188
372 GIM 0.9184
373 Q7A 0.9181
374 3SK 0.9181
375 HTP 0.9180
376 2AK 0.9180
377 B55 0.9180
378 5B1 0.9180
379 0FO 0.9180
380 BTY 0.9179
381 8H8 0.9179
382 6M1 0.9178
383 AHR 0.9178
384 IFL 0.9177
385 KFH 0.9174
386 4JQ 0.9174
387 IHB 0.9172
388 15L 0.9170
389 75K 0.9170
390 7WR 0.9170
391 5QY 0.9170
392 GCW 0.9169
393 MBG 0.9169
394 JKZ 0.9168
395 AEZ 0.9167
396 DPZ 0.9167
397 RAM 0.9167
398 2LY 0.9166
399 INS 0.9166
400 ODO 0.9165
401 XX2 0.9163
402 HLR 0.9163
403 0JD 0.9162
404 LXC 0.9162
405 3MA 0.9160
406 CFF 0.9159
407 34D 0.9158
408 MAN 0.9158
409 3PF 0.9158
410 23J 0.9158
411 EYK 0.9158
412 MYJ 0.9158
413 F5B 0.9154
414 ZWZ 0.9151
415 ASO 0.9151
416 ADK 0.9150
417 RPQ 0.9150
418 TOF 0.9150
419 7W4 0.9150
420 OCH 0.9150
421 0R0 0.9150
422 DBX 0.9149
423 3CU 0.9148
424 TH7 0.9148
425 67N 0.9146
426 4AA 0.9146
427 4NC 0.9145
428 4ZC 0.9145
429 CHB 0.9145
430 93K 0.9144
431 2FG 0.9143
432 2CK 0.9143
433 2AQ 0.9142
434 GZ8 0.9142
435 QAS 0.9142
436 IPZ 0.9142
437 1X7 0.9141
438 GLA 0.9141
439 JBE 0.9140
440 8IG 0.9140
441 MVN 0.9140
442 T6C 0.9138
443 AZF 0.9138
444 WCE 0.9137
445 JXW 0.9137
446 23A 0.9136
447 RM4 0.9136
448 7MH 0.9134
449 X05 0.9133
450 4FS 0.9133
451 1F1 0.9133
452 NGO 0.9131
453 4M4 0.9130
454 OTW 0.9130
455 RSF 0.9130
456 NIZ 0.9129
457 P3K 0.9128
458 1P8 0.9128
459 A13 0.9127
460 LCN 0.9126
461 12M 0.9125
462 G3E 0.9125
463 SOR 0.9124
464 XAZ 0.9124
465 PFL 0.9124
466 51R 0.9124
467 NK 0.9123
468 03V 0.9122
469 DMD 0.9121
470 5HN 0.9120
471 G2F 0.9116
472 TSR 0.9116
473 DQN 0.9116
474 FBT 0.9116
475 LKA 0.9115
476 2H5 0.9115
477 II6 0.9114
478 JB5 0.9114
479 F81 0.9114
480 QWN 0.9113
481 KYD 0.9113
482 ES5 0.9111
483 GTR 0.9111
484 5GU 0.9111
485 OXZ 0.9111
486 3ID 0.9110
487 BRT 0.9110
488 3AB 0.9109
489 M4E 0.9109
490 8WT 0.9108
491 FPK 0.9105
492 XQ0 0.9104
493 9FL 0.9104
494 FUL 0.9103
495 0HO 0.9103
496 OVP 0.9102
497 PYG 0.9101
498 D3M 0.9101
499 5WV 0.9100
500 5JL 0.9100
501 RNS 0.9100
502 3XX 0.9100
503 PA1 0.9099
504 1U6 0.9098
505 3FH 0.9098
506 NFQ 0.9097
507 82I 0.9096
508 K17 0.9096
509 GM7 0.9095
510 5WU 0.9092
511 DNF 0.9092
512 HMH 0.9091
513 XYS 0.9087
514 EUG 0.9086
515 YQA 0.9085
516 94B 0.9084
517 6NT 0.9084
518 67X 0.9082
519 N8Y 0.9080
520 NOY 0.9079
521 XYL 0.9078
522 0F9 0.9078
523 MFU 0.9078
524 NSP 0.9078
525 24B 0.9076
526 2KA 0.9075
527 IAC 0.9073
528 EJZ 0.9073
529 FB1 0.9073
530 SOE 0.9073
531 6BL 0.9070
532 3NY 0.9069
533 3A9 0.9069
534 4YO 0.9069
535 2ZM 0.9068
536 GTZ 0.9062
537 OW7 0.9061
538 GJS 0.9061
539 X8D 0.9060
540 IV2 0.9060
541 4Z4 0.9059
542 06B 0.9057
543 ISZ 0.9057
544 N8P 0.9057
545 3RK 0.9055
546 6LW 0.9053
547 8ZE 0.9052
548 NGW 0.9050
549 NGT 0.9050
550 2HQ 0.9050
551 5H1 0.9050
552 GV9 0.9049
553 ES2 0.9046
554 KBB 0.9044
555 L3Q 0.9043
556 2CQ 0.9043
557 PX7 0.9043
558 MIG 0.9042
559 AMG 0.9041
560 QX2 0.9040
561 ZVO 0.9040
562 PEY 0.9040
563 PH2 0.9040
564 LYL 0.9037
565 14O 0.9036
566 JXZ 0.9034
567 F60 0.9034
568 JAW 0.9033
569 8G0 0.9032
570 INO 0.9031
571 92K 0.9030
572 NPY 0.9030
573 LDR 0.9030
574 7WV 0.9028
575 GAF 0.9028
576 948 0.9027
577 ES9 0.9026
578 15N 0.9024
579 FHN 0.9023
580 94W 0.9023
581 J9T 0.9022
582 2FY 0.9021
583 QUZ 0.9021
584 TFU 0.9021
585 9KT 0.9020
586 FK1 0.9020
587 CWJ 0.9019
588 IPB 0.9017
589 ENL 0.9016
590 1KP 0.9015
591 5MB 0.9014
592 TT4 0.9014
593 149 0.9013
594 R8S 0.9012
595 ABI 0.9012
596 0HN 0.9011
597 SE2 0.9010
598 QXW 0.9010
599 2BG 0.9010
600 8WO 0.9009
601 3OC 0.9008
602 9PY 0.9008
603 URF 0.9006
604 JB8 0.9006
605 IDM 0.9005
606 SKM 0.9004
607 YIO 0.9002
608 HHR 0.9002
609 ASC 0.9001
610 WBU 0.9001
611 FXH 0.9000
612 H4N 0.9000
613 GIV 0.8999
614 GOO 0.8997
615 KOJ 0.8996
616 OMD 0.8995
617 6AI 0.8994
618 D48 0.8994
619 ONR 0.8992
620 GXY 0.8989
621 BEA 0.8988
622 SYV 0.8988
623 86J 0.8987
624 FCB 0.8987
625 FH2 0.8986
626 ADA 0.8986
627 MFB 0.8986
628 DEE 0.8985
629 9R5 0.8985
630 5MI 0.8984
631 CFI 0.8983
632 NCD 0.8982
633 2K4 0.8982
634 FBV 0.8981
635 X6X 0.8980
636 3C2 0.8978
637 293 0.8977
638 1AL 0.8976
639 1DW 0.8976
640 ARA 0.8976
641 MNM 0.8975
642 R8A 0.8975
643 0MK 0.8975
644 UQ 0.8974
645 FRU 0.8973
646 JAE 0.8972
647 FUC 0.8971
648 9AP 0.8970
649 SYA 0.8970
650 HQJ 0.8970
651 SJ5 0.8968
652 J5I 0.8967
653 IFP 0.8967
654 2LP 0.8966
655 I1N 0.8966
656 6UA 0.8965
657 K2P 0.8964
658 2SX 0.8964
659 37T 0.8963
660 11S 0.8962
661 0FK 0.8962
662 BCU 0.8960
663 XM0 0.8959
664 FDK 0.8958
665 RB5 0.8958
666 6NI 0.8956
667 MQB 0.8955
668 TWO 0.8954
669 SF9 0.8953
670 3C1 0.8952
671 FCA 0.8952
672 260 0.8952
673 GNL 0.8950
674 0GZ 0.8950
675 GCV 0.8950
676 BPU 0.8950
677 IOS 0.8949
678 BBF 0.8949
679 S76 0.8949
680 1PT 0.8948
681 4XV 0.8947
682 TGX 0.8947
683 QWW 0.8946
684 PZI 0.8946
685 1GN 0.8945
686 8NY 0.8945
687 BZJ 0.8945
688 RD4 0.8944
689 HX3 0.8944
690 ARB 0.8943
691 64K 0.8942
692 1WG 0.8940
693 V6F 0.8938
694 UFO 0.8937
695 KP6 0.8936
696 IBF 0.8936
697 JTH 0.8936
698 VOH 0.8935
699 ZZ3 0.8932
700 2HO 0.8931
701 FBU 0.8931
702 EKZ 0.8931
703 W81 0.8931
704 GLF 0.8930
705 LI6 0.8930
706 PHH 0.8930
707 2FQ 0.8930
708 HFB 0.8930
709 4A3 0.8930
710 7MX 0.8929
711 MMA 0.8929
712 GLY PRO 0.8927
713 5NI 0.8927
714 5CL 0.8925
715 463 0.8925
716 MT5 0.8925
717 AJY 0.8923
718 173 0.8923
719 R9Y 0.8923
720 JIF 0.8921
721 G4D 0.8921
722 2A7 0.8920
723 209 0.8920
724 H33 0.8920
725 FHB 0.8920
726 OTD 0.8918
727 L7T 0.8916
728 FGZ 0.8914
729 EOL 0.8914
730 FDR 0.8913
731 3GQ 0.8912
732 45C 0.8911
733 HA5 0.8911
734 JU2 0.8910
735 DA4 0.8910
736 AFR 0.8909
737 ARP 0.8907
738 F9Y 0.8907
739 7FF 0.8905
740 CKU 0.8905
741 M6Z 0.8904
742 XCZ 0.8903
743 CN0 0.8902
744 35C 0.8898
745 X0W 0.8898
746 K5W 0.8896
747 20J 0.8896
748 DMJ 0.8895
749 APS 0.8894
750 30G 0.8894
751 ZB1 0.8893
752 GZL 0.8891
753 39U 0.8890
754 GTL 0.8889
755 Q71 0.8889
756 JND 0.8889
757 MJ2 0.8888
758 150 0.8885
759 MBD 0.8885
760 BNT 0.8885
761 VXX 0.8883
762 NSG 0.8881
763 QMS 0.8881
764 60Q 0.8880
765 1QP 0.8880
766 VGD 0.8879
767 28N 0.8878
768 H7Y 0.8877
769 TBP 0.8877
770 NNO 0.8876
771 GIF 0.8876
772 DIG 0.8876
773 MSN 0.8876
774 FUF 0.8876
775 8OZ 0.8876
776 H6B 0.8874
777 BCF 0.8873
778 EV0 0.8873
779 069 0.8871
780 60P 0.8871
781 UFV 0.8871
782 TBS 0.8870
783 NCA 0.8869
784 3AL 0.8868
785 CKA 0.8868
786 A29 0.8867
787 ZYR 0.8867
788 JDN 0.8867
789 790 0.8866
790 GYP 0.8865
791 PJW 0.8865
792 7CT 0.8864
793 FA3 0.8863
794 7MU 0.8862
795 QM1 0.8861
796 4XR 0.8861
797 3HM 0.8860
798 5OF 0.8860
799 JZ4 0.8860
800 RMN 0.8858
801 M3S 0.8857
802 JZ1 0.8856
803 ET2 0.8855
804 2XX 0.8854
805 4AV 0.8854
806 NBZ 0.8854
807 GSY 0.8853
808 36R 0.8853
809 GXL 0.8852
810 LDP 0.8852
811 0XT 0.8851
812 18N 0.8850
813 CBF 0.8848
814 39O 0.8847
815 BEN 0.8846
816 AGK 0.8845
817 SVD 0.8844
818 3TJ 0.8843
819 6R8 0.8843
820 7CZ 0.8842
821 GAG 0.8841
822 4XS 0.8840
823 JFD 0.8840
824 TC7 0.8839
825 DQA 0.8838
826 IBM 0.8838
827 BEZ 0.8838
828 RIB 0.8837
829 CLW 0.8837
830 64C 0.8836
831 X0V 0.8835
832 KGK 0.8831
833 PCI 0.8830
834 J01 0.8828
835 DX3 0.8827
836 PRY 0.8826
837 TQU 0.8826
838 TRC 0.8825
839 0FN 0.8825
840 8W9 0.8824
841 9FE 0.8823
842 RIP 0.8822
843 8HC 0.8821
844 KDV 0.8821
845 MT8 0.8820
846 5VM 0.8820
847 PZA 0.8820
848 3RI 0.8819
849 JZ9 0.8819
850 MA3 0.8818
851 61M 0.8818
852 8VN 0.8818
853 HKD 0.8817
854 HIS 0.8817
855 DNA 0.8815
856 3FA 0.8813
857 5VJ 0.8813
858 BSX 0.8812
859 BAM 0.8812
860 9RW 0.8811
861 4PW 0.8811
862 6KX 0.8810
863 2YU 0.8809
864 R9S 0.8809
865 Q77 0.8809
866 SFU 0.8808
867 6XI 0.8808
868 MWM 0.8808
869 F4Z 0.8807
870 1LN 0.8806
871 2CM 0.8806
872 52C 0.8806
873 NIO 0.8806
874 2A9 0.8805
875 FBB 0.8805
876 K32 0.8804
877 AEH 0.8803
878 DEN 0.8803
879 3CE 0.8803
880 4ZE 0.8803
881 L5V 0.8803
882 MCT 0.8802
883 DUB 0.8801
884 IND 0.8801
885 97T 0.8801
886 BR8 0.8801
887 XQK 0.8800
888 HT4 0.8799
889 0TR 0.8799
890 2DR 0.8799
891 PQK 0.8798
892 QSH 0.8797
893 FSW 0.8796
894 NK2 0.8793
895 GMN 0.8790
896 6DP 0.8790
897 M3Q 0.8789
898 MQN 0.8789
899 BZF 0.8786
900 2MY 0.8786
901 270 0.8785
902 GVH 0.8784
903 TRA 0.8783
904 ROI 0.8783
905 L99 0.8783
906 FBW 0.8782
907 FLM 0.8782
908 MZB 0.8782
909 BZI 0.8781
910 G12 0.8780
911 ABV 0.8778
912 0TU 0.8777
913 6PC 0.8776
914 TM7 0.8775
915 AS3 0.8775
916 AH8 0.8772
917 3R9 0.8771
918 7D2 0.8769
919 0R1 0.8768
920 J9Q 0.8767
921 4TE 0.8766
922 K2T 0.8765
923 H76 0.8764
924 FBM 0.8764
925 F3B 0.8763
926 4VY 0.8763
927 SF6 0.8762
928 XBZ 0.8762
929 XUL 0.8761
930 TH0 0.8761
931 FLC 0.8759
932 1U1 0.8759
933 ICT 0.8758
934 2C9 0.8757
935 4RU 0.8755
936 SMN 0.8753
937 B5D 0.8753
938 C2A 0.8753
939 YCP 0.8752
940 AX7 0.8751
941 4FH 0.8750
942 2AC 0.8749
943 FFP 0.8749
944 7M6 0.8749
945 43M 0.8747
946 7I2 0.8747
947 9KH 0.8746
948 TLA 0.8746
949 2J9 0.8745
950 2HU 0.8745
951 MXN 0.8743
952 TDR 0.8743
953 H62 0.8742
954 9UG 0.8741
955 9CA 0.8741
956 3BU 0.8740
957 JLZ 0.8740
958 ZZZ 0.8739
959 DGJ 0.8736
960 K3Q 0.8736
961 QIC 0.8735
962 8XL 0.8735
963 TIU 0.8733
964 BDF 0.8732
965 6MH 0.8732
966 UNU 0.8731
967 A65 0.8730
968 4VS 0.8730
969 5JC 0.8728
970 XBT 0.8727
971 5PX 0.8725
972 A1U 0.8724
973 SWD 0.8723
974 MB1 0.8722
975 1IT 0.8720
976 34A 0.8720
977 2CL 0.8720
978 FA1 0.8719
979 ESI 0.8719
980 CIT 0.8718
981 FUD 0.8718
982 LT3 0.8717
983 GJP 0.8716
984 LFR 0.8715
985 28S 0.8714
986 XYD 0.8714
987 4HO 0.8712
988 ZBT 0.8711
989 3MH 0.8711
990 AX2 0.8711
991 IF7 0.8710
992 2MP 0.8710
993 4AN 0.8710
994 MZG 0.8710
995 E3D 0.8709
996 M2H 0.8708
997 TM4 0.8705
998 8VE 0.8704
999 E7R 0.8702
1000 95Z 0.8701
1001 4SX 0.8701
1002 2PG 0.8701
1003 JR2 0.8700
1004 3MC 0.8700
1005 9ZE 0.8700
1006 EMZ 0.8698
1007 6OT 0.8697
1008 1MC 0.8697
1009 Q02 0.8697
1010 ICP 0.8696
1011 DFU 0.8696
1012 NAG 0.8695
1013 SRT 0.8692
1014 AC6 0.8692
1015 QSC 0.8691
1016 6RQ 0.8690
1017 4A5 0.8690
1018 5UC 0.8689
1019 LNR 0.8687
1020 GBD 0.8686
1021 C9E 0.8684
1022 9LI 0.8684
1023 ABE 0.8684
1024 VGL 0.8684
1025 7MK 0.8683
1026 H5B 0.8683
1027 LZ1 0.8682
1028 QOS 0.8682
1029 PHE 0.8682
1030 4JO 0.8681
1031 K6X 0.8680
1032 94N 0.8680
1033 692 0.8680
1034 13X 0.8678
1035 XXP 0.8678
1036 5VL 0.8677
1037 OHP 0.8677
1038 4JJ 0.8677
1039 SLS 0.8676
1040 MPI 0.8675
1041 LRH 0.8673
1042 2TQ 0.8671
1043 NBG 0.8668
1044 1A7 0.8668
1045 MWJ 0.8663
1046 OXQ 0.8662
1047 NCT 0.8662
1048 IT2 0.8661
1049 AY4 0.8660
1050 2F6 0.8659
1051 T9G 0.8659
1052 ZXD 0.8658
1053 TLD 0.8658
1054 F69 0.8657
1055 0CT 0.8656
1056 E1T 0.8654
1057 4CL 0.8644
1058 2MI 0.8640
1059 PYD 0.8640
1060 ZON 0.8640
1061 2ZX 0.8640
1062 JZ2 0.8639
1063 BR9 0.8636
1064 ALA PRO 0.8634
1065 B2J 0.8634
1066 TZE 0.8630
1067 47J 0.8630
1068 Y8I 0.8630
1069 5MH 0.8630
1070 27Y 0.8626
1071 MNP 0.8626
1072 EV3 0.8623
1073 2GS 0.8623
1074 3AY 0.8620
1075 E35 0.8618
1076 N7P 0.8617
1077 WDL 0.8616
1078 SR1 0.8614
1079 HHT 0.8614
1080 K8X 0.8608
1081 1KH 0.8606
1082 JA8 0.8605
1083 5ZE 0.8600
1084 GLG 0.8599
1085 FA6 0.8596
1086 K22 0.8590
1087 JG8 0.8582
1088 67Y 0.8581
1089 ERH 0.8580
1090 9BZ 0.8579
1091 DRG 0.8570
1092 GVG 0.8570
1093 XSP 0.8565
1094 XM5 0.8556
1095 275 0.8556
1096 FUB 0.8553
1097 1HN 0.8550
1098 JF1 0.8543
1099 TAR 0.8543
1100 TCZ 0.8510
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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