Receptor
PDB id Resolution Class Description Source Keywords
1OVK 2.1 Å EC: 3.2.1.17 T4 LYSOZYME CAVITY MUTANT L99A/M102Q BOUND WITH N-ALLYL-ANIL ENTEROBACTERIA PHAGE T4 GLYCOSIDASE BACTERIOLYTIC ENZYME HYDROLASE
Ref.: TESTING A FLEXIBLE-RECEPTOR DOCKING ALGORITHM IN A BINDING SITE J.MOL.BIOL. V. 337 1161 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BME A:168;
A:169;
A:170;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
78.133 C2 H6 O S C(CS)...
CL A:173;
A:178;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
NYL A:405;
 Valid;
 none;
 submit data
133.19 C9 H11 N C=CCN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RUN 1.4 Å EC: 3.2.1.17 NEW STRATEGY TO ANALYZE STRUCTURES OF GLYCOPEPTIDE ANTIBIOTI COMPLEXES ENTEROBACTERIA PHAGE T4 ANTIBIOTIC GLYCOPEPTIDE NATIVE PROTEIN LIGATION FUSION CARBOXYMETHYLATION OF CYSTEINE VANCOMYCIN HYDROLASE-ANTIBCOMPLEX
Ref.: A CARRIER PROTEIN STRATEGY YIELDS THE STRUCTURE OF DALBAVANCIN. J.AM.CHEM.SOC. V. 134 4637 2012
Members (94)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3DN4 Ka = 51800 M^-1 PIH C6 H5 I c1ccc(cc1)....
2 1LI2 Kd = 91 uM IPH C6 H6 O c1ccc(cc1)....
3 3HH3 - B20 C4 H6 B N B1C=CC=CN1
4 4W53 Kd = 102 uM MBN C7 H8 Cc1ccccc1
5 3DMZ - HFB C6 F6 c1(c(c(c(c....
6 2OTZ Kd = 357 uM 1MR C7 H9 N CNc1ccccc1
7 1LI6 Ka = 6300 M^-1 5MP C5 H7 N Cc1cc[nH]c....
8 5G27 - MTN C10 H18 N O3 S2 CC1(C=C(C(....
9 225L - PXY C8 H10 Cc1ccc(cc1....
10 1OV5 - 2LP C9 H10 O C=CCc1cccc....
11 2RBN - 264 C8 H8 N2 c1ccc(cc1)....
12 1OV7 - LYL C10 H12 O Cc1cccc(c1....
13 2OTY Kd = 21 uM YAN C6 H4 Cl2 c1ccc(c(c1....
14 1LGX - 5AN C6 H5 F2 N c1c(cc(cc1....
15 4W54 Kd = 68 uM PYJ C8 H10 CCc1ccccc1
16 1L83 Kd = 0.4 mM BNZ C6 H6 c1ccccc1
17 3HT8 Kd = 0.12 mM JZ2 C7 H7 Cl O Cc1ccc(cc1....
18 3DNA Ka = 40900 M^-1 PIH C6 H5 I c1ccc(cc1)....
19 3HH6 - PYJ C8 H10 CCc1ccccc1
20 2RB1 - 261 C8 H10 O2 CCOc1ccccc....
21 1NHB Ka = 14800 M^-1 PYJ C8 H10 CCc1ccccc1
22 2RAY - 258 C8 H9 Cl O c1ccc(cc1)....
23 3HUA Kd = 0.278 mM JZ9 C8 H11 N c1c[nH]c2c....
24 3DN2 - BBF C6 Br F5 c1(c(c(c(c....
25 2F47 Kd = 148 mM MGX C2 H7 N3 [H]/N=C(/N....
26 2RBO - 265 C4 H3 N O2 S c1cc(sc1)[....
27 3DN0 - F5B C6 H F5 c1c(c(c(c(....
28 185L Kd = 289 uM IND C8 H7 N c1ccc2c(c1....
29 186L Kd = 14 uM N4B C10 H14 CCCCc1cccc....
30 3GUK Ka = 14100 M^-1 MBN C7 H8 Cc1ccccc1
31 5JWV Ka = 14100 M^-1 PYJ C8 H10 CCc1ccccc1
32 4W52 Kd = 175 uM BNZ C6 H6 c1ccccc1
33 1XEP - CAQ C6 H6 O2 c1ccc(c(c1....
34 3HTG - JZ7 C7 H12 O2 CCO[C@@H]1....
35 227L - BNZ C6 H6 c1ccccc1
36 3HU8 Kd = 0.79 mM 261 C8 H10 O2 CCOc1ccccc....
37 3HTF - JZ6 C3 H3 Cl N2 c1c(cn[nH]....
38 2RBP - 266 C5 H12 O S CCCSCCO
39 3HH4 - BNZ C6 H6 c1ccccc1
40 2RAZ - 259 C7 H7 N O2 S CSc1ccc(cc....
41 182L Ka = 8900 M^-1 BZF C8 H6 O c1ccc2c(c1....
42 1OVH - 2CM C7 H8 Cl N Cc1cccc(c1....
43 3HT6 Kd = 0.36 mM JZ0 C7 H8 O Cc1ccccc1O
44 5JWS Ka = 9000 M^-1 6OQ C6 H10 B N B1(C=CC=CN....
45 1L84 - BNZ C6 H6 c1ccccc1
46 3HUQ Kd = 0.25 mM J1Z C6 H4 S2 c1csc2c1sc....
47 3DMX Kd = 58.5 uM BNZ C6 H6 c1ccccc1
48 188L Kd = 469 uM OXE C8 H10 Cc1ccccc1C
49 3DN8 - IBF C6 F5 I c1(c(c(c(c....
50 3HT9 - JZ3 C7 H8 O2 COc1ccccc1....
51 4W57 Kd = 14 uM N4B C10 H14 CCCCc1cccc....
52 5JWT Ka = 18900 M^-1 BNZ C6 H6 c1ccccc1
53 3GUM Ka = 6610 M^-1 PXY C8 H10 Cc1ccc(cc1....
54 181L Ka = 5700 M^-1 BNZ C6 H6 c1ccccc1
55 3DN3 Ka = 3330 M^-1 IBF C6 F5 I c1(c(c(c(c....
56 2RBQ - 263 C8 H9 N3 Cc1cccc(c1....
57 2RB2 - 263 C8 H9 N3 Cc1cccc(c1....
58 3RUN Kd = 3.6 uM MLU OMZ ASN GHP GHP OMY 3FG BGC RER n/a n/a
59 1LI3 Kd = 56 uM 3CH C6 H5 Cl O c1cc(cc(c1....
60 2RBR - 268 C8 H10 O2 c1ccc(cc1)....
61 5JWU Ka = 87700 M^-1 B20 C4 H6 B N B1C=CC=CN1
62 3GUL Ka = 22800 M^-1 PYJ C8 H10 CCc1ccccc1
63 4W58 - 3H2 C11 H16 CCCCCc1ccc....
64 184L Ka = 51000 M^-1 I4B C10 H14 CC(C)Cc1cc....
65 3GUO Ka = 9150 M^-1 IPH C6 H6 O c1ccc(cc1)....
66 3HTD - JZ5 C5 H5 N O S c1cc(sc1)/....
67 3HTB Kd = 73.9 uM JZ4 C9 H12 O CCCc1ccccc....
68 187L Kd = 422 uM PXY C8 H10 Cc1ccc(cc1....
69 1OVJ - FLM C7 H8 F N Cc1c(cccc1....
70 4W55 Kd = 18 uM 3H0 C9 H12 CCCc1ccccc....
71 3GUJ Ka = 37200 M^-1 BNZ C6 H6 c1ccccc1
72 5LWO - RXR C10 H18 N O S2 CC1(C(=C(C....
73 3HU9 - NBE C6 H5 N O c1ccc(cc1)....
74 1LGW Kd = 100 uM 1AN C6 H6 F N c1ccc(c(c1....
75 3DN6 - F3B C6 Cl3 F3 c1(c(c(c(c....
76 2RB0 - 260 C7 H5 Br F2 c1cc(c(c(c....
77 2RBS - 269 C9 H11 Cl O c1ccc(cc1)....
78 2OU0 Kd = 592 uM MR3 C5 H7 N Cn1cccc1
79 3HH5 - B24 C6 H10 B N B1C=CC=CN1....
80 220L Kd = 0.4 mM BNZ C6 H6 c1ccccc1
81 5JDT - MTN C10 H18 N O3 S2 CC1(C=C(C(....
82 1OVK - NYL C9 H11 N C=CCNc1ccc....
83 3HUK Kd = 0.35 mM J0Z C9 H10 O2 CC(=O)OCc1....
84 4W59 - 3GZ C12 H18 CCCCCCc1cc....
85 223L Kd = 0.4 mM BNZ C6 H6 c1ccccc1
86 3GUP - 0PY C5 H5 N c1ccncc1
87 3HT7 Kd = 0.28 mM JZ1 C8 H10 O CCc1ccccc1....
88 1OWY - PRY C9 H13 N CCCc1ccccc....
89 3DN1 - BCF C6 Cl F5 c1(c(c(c(c....
90 4W56 - 3GY C10 H14 CC[C@@H](C....
91 183L Ka = 5170 M^-1 DEN C9 H8 c1ccc2c(c1....
92 2F32 Kd = 73 mM EGD C3 H9 N3 [H]/N=C(N)....
93 5JWW Ka = 20800 M^-1 6OQ C6 H10 B N B1(C=CC=CN....
94 1OWZ - 4FA C8 H9 F O c1cc(ccc1C....
70% Homology Family (109)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3DN4 Ka = 51800 M^-1 PIH C6 H5 I c1ccc(cc1)....
2 1LI2 Kd = 91 uM IPH C6 H6 O c1ccc(cc1)....
3 3HH3 - B20 C4 H6 B N B1C=CC=CN1
4 4W53 Kd = 102 uM MBN C7 H8 Cc1ccccc1
5 3DMZ - HFB C6 F6 c1(c(c(c(c....
6 2OTZ Kd = 357 uM 1MR C7 H9 N CNc1ccccc1
7 1LI6 Ka = 6300 M^-1 5MP C5 H7 N Cc1cc[nH]c....
8 5G27 - MTN C10 H18 N O3 S2 CC1(C=C(C(....
9 225L - PXY C8 H10 Cc1ccc(cc1....
10 1OV5 - 2LP C9 H10 O C=CCc1cccc....
11 2RBN - 264 C8 H8 N2 c1ccc(cc1)....
12 1OV7 - LYL C10 H12 O Cc1cccc(c1....
13 2OTY Kd = 21 uM YAN C6 H4 Cl2 c1ccc(c(c1....
14 1LGX - 5AN C6 H5 F2 N c1c(cc(cc1....
15 4W54 Kd = 68 uM PYJ C8 H10 CCc1ccccc1
16 1L83 Kd = 0.4 mM BNZ C6 H6 c1ccccc1
17 3HT8 Kd = 0.12 mM JZ2 C7 H7 Cl O Cc1ccc(cc1....
18 3DNA Ka = 40900 M^-1 PIH C6 H5 I c1ccc(cc1)....
19 3HH6 - PYJ C8 H10 CCc1ccccc1
20 2RB1 - 261 C8 H10 O2 CCOc1ccccc....
21 1NHB Ka = 14800 M^-1 PYJ C8 H10 CCc1ccccc1
22 2RAY - 258 C8 H9 Cl O c1ccc(cc1)....
23 3HUA Kd = 0.278 mM JZ9 C8 H11 N c1c[nH]c2c....
24 3DN2 - BBF C6 Br F5 c1(c(c(c(c....
25 2F47 Kd = 148 mM MGX C2 H7 N3 [H]/N=C(/N....
26 2RBO - 265 C4 H3 N O2 S c1cc(sc1)[....
27 3DN0 - F5B C6 H F5 c1c(c(c(c(....
28 185L Kd = 289 uM IND C8 H7 N c1ccc2c(c1....
29 186L Kd = 14 uM N4B C10 H14 CCCCc1cccc....
30 3GUK Ka = 14100 M^-1 MBN C7 H8 Cc1ccccc1
31 5JWV Ka = 14100 M^-1 PYJ C8 H10 CCc1ccccc1
32 4W52 Kd = 175 uM BNZ C6 H6 c1ccccc1
33 1XEP - CAQ C6 H6 O2 c1ccc(c(c1....
34 3HTG - JZ7 C7 H12 O2 CCO[C@@H]1....
35 227L - BNZ C6 H6 c1ccccc1
36 3HU8 Kd = 0.79 mM 261 C8 H10 O2 CCOc1ccccc....
37 3HTF - JZ6 C3 H3 Cl N2 c1c(cn[nH]....
38 2RBP - 266 C5 H12 O S CCCSCCO
39 3HH4 - BNZ C6 H6 c1ccccc1
40 2RAZ - 259 C7 H7 N O2 S CSc1ccc(cc....
41 182L Ka = 8900 M^-1 BZF C8 H6 O c1ccc2c(c1....
42 1OVH - 2CM C7 H8 Cl N Cc1cccc(c1....
43 3HT6 Kd = 0.36 mM JZ0 C7 H8 O Cc1ccccc1O
44 5JWS Ka = 9000 M^-1 6OQ C6 H10 B N B1(C=CC=CN....
45 1L84 - BNZ C6 H6 c1ccccc1
46 3HUQ Kd = 0.25 mM J1Z C6 H4 S2 c1csc2c1sc....
47 3DMX Kd = 58.5 uM BNZ C6 H6 c1ccccc1
48 188L Kd = 469 uM OXE C8 H10 Cc1ccccc1C
49 3DN8 - IBF C6 F5 I c1(c(c(c(c....
50 3HT9 - JZ3 C7 H8 O2 COc1ccccc1....
51 4W57 Kd = 14 uM N4B C10 H14 CCCCc1cccc....
52 5JWT Ka = 18900 M^-1 BNZ C6 H6 c1ccccc1
53 3GUM Ka = 6610 M^-1 PXY C8 H10 Cc1ccc(cc1....
54 181L Ka = 5700 M^-1 BNZ C6 H6 c1ccccc1
55 3DN3 Ka = 3330 M^-1 IBF C6 F5 I c1(c(c(c(c....
56 2RBQ - 263 C8 H9 N3 Cc1cccc(c1....
57 2RB2 - 263 C8 H9 N3 Cc1cccc(c1....
58 3RUN Kd = 3.6 uM MLU OMZ ASN GHP GHP OMY 3FG BGC RER n/a n/a
59 1LI3 Kd = 56 uM 3CH C6 H5 Cl O c1cc(cc(c1....
60 2RBR - 268 C8 H10 O2 c1ccc(cc1)....
61 5JWU Ka = 87700 M^-1 B20 C4 H6 B N B1C=CC=CN1
62 3GUL Ka = 22800 M^-1 PYJ C8 H10 CCc1ccccc1
63 4W58 - 3H2 C11 H16 CCCCCc1ccc....
64 184L Ka = 51000 M^-1 I4B C10 H14 CC(C)Cc1cc....
65 3GUO Ka = 9150 M^-1 IPH C6 H6 O c1ccc(cc1)....
66 3HTD - JZ5 C5 H5 N O S c1cc(sc1)/....
67 3HTB Kd = 73.9 uM JZ4 C9 H12 O CCCc1ccccc....
68 187L Kd = 422 uM PXY C8 H10 Cc1ccc(cc1....
69 1OVJ - FLM C7 H8 F N Cc1c(cccc1....
70 4W55 Kd = 18 uM 3H0 C9 H12 CCCc1ccccc....
71 3GUJ Ka = 37200 M^-1 BNZ C6 H6 c1ccccc1
72 5LWO - RXR C10 H18 N O S2 CC1(C(=C(C....
73 3HU9 - NBE C6 H5 N O c1ccc(cc1)....
74 1LGW Kd = 100 uM 1AN C6 H6 F N c1ccc(c(c1....
75 3DN6 - F3B C6 Cl3 F3 c1(c(c(c(c....
76 2RB0 - 260 C7 H5 Br F2 c1cc(c(c(c....
77 2RBS - 269 C9 H11 Cl O c1ccc(cc1)....
78 2OU0 Kd = 592 uM MR3 C5 H7 N Cn1cccc1
79 3HH5 - B24 C6 H10 B N B1C=CC=CN1....
80 220L Kd = 0.4 mM BNZ C6 H6 c1ccccc1
81 5JDT - MTN C10 H18 N O3 S2 CC1(C=C(C(....
82 1OVK - NYL C9 H11 N C=CCNc1ccc....
83 3HUK Kd = 0.35 mM J0Z C9 H10 O2 CC(=O)OCc1....
84 4W59 - 3GZ C12 H18 CCCCCCc1cc....
85 223L Kd = 0.4 mM BNZ C6 H6 c1ccccc1
86 3GUP - 0PY C5 H5 N c1ccncc1
87 3HT7 Kd = 0.28 mM JZ1 C8 H10 O CCc1ccccc1....
88 1OWY - PRY C9 H13 N CCCc1ccccc....
89 3DN1 - BCF C6 Cl F5 c1(c(c(c(c....
90 4W56 - 3GY C10 H14 CC[C@@H](C....
91 183L Ka = 5170 M^-1 DEN C9 H8 c1ccc2c(c1....
92 2F32 Kd = 73 mM EGD C3 H9 N3 [H]/N=C(N)....
93 5JWW Ka = 20800 M^-1 6OQ C6 H10 B N B1(C=CC=CN....
94 1OWZ - 4FA C8 H9 F O c1cc(ccc1C....
95 4I7Q - 1DQ C4 H3 F3 N2 c1c([nH]cn....
96 4EKS - 0R1 C7 H5 N O c1ccc2c(c1....
97 4I7M Ka = 13900 M^-1 2LP C9 H10 O C=CCc1cccc....
98 4I7J Kd = 480 uM BNZ C6 H6 c1ccccc1
99 4I7N - 1DJ C9 H8 O C#C[C@H](c....
100 4I7S - 1DV C5 H5 F3 N2 Cc1cc(n[nH....
101 4I7P Ka = 3155 M^-1 ES3 C3 H3 Br N2 c1c(nc[nH]....
102 4EKQ Kd = 2 uM NPO C6 H5 N O3 c1cc(ccc1[....
103 4I7L Kd = 103 uM IPH C6 H6 O c1ccc(cc1)....
104 4EKR - 0R0 C7 H5 N O c1ccc(c(c1....
105 4I7R - 1DU C5 H8 N2 O c1cnn(c1)C....
106 4I7K Kd = 905 uM MBN C7 H8 Cc1ccccc1
107 4I7T - 1DW C7 H5 Br O2 c1cc(c(cc1....
108 4EKP - NBZ C6 H5 N O2 c1ccc(cc1)....
109 4I7O - 1DH C3 H3 Cl N2 S c1c(sc(n1)....
50% Homology Family (109)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3DN4 Ka = 51800 M^-1 PIH C6 H5 I c1ccc(cc1)....
2 1LI2 Kd = 91 uM IPH C6 H6 O c1ccc(cc1)....
3 3HH3 - B20 C4 H6 B N B1C=CC=CN1
4 4W53 Kd = 102 uM MBN C7 H8 Cc1ccccc1
5 3DMZ - HFB C6 F6 c1(c(c(c(c....
6 2OTZ Kd = 357 uM 1MR C7 H9 N CNc1ccccc1
7 1LI6 Ka = 6300 M^-1 5MP C5 H7 N Cc1cc[nH]c....
8 5G27 - MTN C10 H18 N O3 S2 CC1(C=C(C(....
9 225L - PXY C8 H10 Cc1ccc(cc1....
10 1OV5 - 2LP C9 H10 O C=CCc1cccc....
11 2RBN - 264 C8 H8 N2 c1ccc(cc1)....
12 1OV7 - LYL C10 H12 O Cc1cccc(c1....
13 2OTY Kd = 21 uM YAN C6 H4 Cl2 c1ccc(c(c1....
14 1LGX - 5AN C6 H5 F2 N c1c(cc(cc1....
15 4W54 Kd = 68 uM PYJ C8 H10 CCc1ccccc1
16 1L83 Kd = 0.4 mM BNZ C6 H6 c1ccccc1
17 3HT8 Kd = 0.12 mM JZ2 C7 H7 Cl O Cc1ccc(cc1....
18 3DNA Ka = 40900 M^-1 PIH C6 H5 I c1ccc(cc1)....
19 3HH6 - PYJ C8 H10 CCc1ccccc1
20 2RB1 - 261 C8 H10 O2 CCOc1ccccc....
21 1NHB Ka = 14800 M^-1 PYJ C8 H10 CCc1ccccc1
22 2RAY - 258 C8 H9 Cl O c1ccc(cc1)....
23 3HUA Kd = 0.278 mM JZ9 C8 H11 N c1c[nH]c2c....
24 3DN2 - BBF C6 Br F5 c1(c(c(c(c....
25 2F47 Kd = 148 mM MGX C2 H7 N3 [H]/N=C(/N....
26 2RBO - 265 C4 H3 N O2 S c1cc(sc1)[....
27 3DN0 - F5B C6 H F5 c1c(c(c(c(....
28 185L Kd = 289 uM IND C8 H7 N c1ccc2c(c1....
29 186L Kd = 14 uM N4B C10 H14 CCCCc1cccc....
30 3GUK Ka = 14100 M^-1 MBN C7 H8 Cc1ccccc1
31 5JWV Ka = 14100 M^-1 PYJ C8 H10 CCc1ccccc1
32 4W52 Kd = 175 uM BNZ C6 H6 c1ccccc1
33 1XEP - CAQ C6 H6 O2 c1ccc(c(c1....
34 3HTG - JZ7 C7 H12 O2 CCO[C@@H]1....
35 227L - BNZ C6 H6 c1ccccc1
36 3HU8 Kd = 0.79 mM 261 C8 H10 O2 CCOc1ccccc....
37 3HTF - JZ6 C3 H3 Cl N2 c1c(cn[nH]....
38 2RBP - 266 C5 H12 O S CCCSCCO
39 3HH4 - BNZ C6 H6 c1ccccc1
40 2RAZ - 259 C7 H7 N O2 S CSc1ccc(cc....
41 182L Ka = 8900 M^-1 BZF C8 H6 O c1ccc2c(c1....
42 1OVH - 2CM C7 H8 Cl N Cc1cccc(c1....
43 3HT6 Kd = 0.36 mM JZ0 C7 H8 O Cc1ccccc1O
44 5JWS Ka = 9000 M^-1 6OQ C6 H10 B N B1(C=CC=CN....
45 1L84 - BNZ C6 H6 c1ccccc1
46 3HUQ Kd = 0.25 mM J1Z C6 H4 S2 c1csc2c1sc....
47 3DMX Kd = 58.5 uM BNZ C6 H6 c1ccccc1
48 188L Kd = 469 uM OXE C8 H10 Cc1ccccc1C
49 3DN8 - IBF C6 F5 I c1(c(c(c(c....
50 3HT9 - JZ3 C7 H8 O2 COc1ccccc1....
51 4W57 Kd = 14 uM N4B C10 H14 CCCCc1cccc....
52 5JWT Ka = 18900 M^-1 BNZ C6 H6 c1ccccc1
53 3GUM Ka = 6610 M^-1 PXY C8 H10 Cc1ccc(cc1....
54 181L Ka = 5700 M^-1 BNZ C6 H6 c1ccccc1
55 3DN3 Ka = 3330 M^-1 IBF C6 F5 I c1(c(c(c(c....
56 2RBQ - 263 C8 H9 N3 Cc1cccc(c1....
57 2RB2 - 263 C8 H9 N3 Cc1cccc(c1....
58 3RUN Kd = 3.6 uM MLU OMZ ASN GHP GHP OMY 3FG BGC RER n/a n/a
59 1LI3 Kd = 56 uM 3CH C6 H5 Cl O c1cc(cc(c1....
60 2RBR - 268 C8 H10 O2 c1ccc(cc1)....
61 5JWU Ka = 87700 M^-1 B20 C4 H6 B N B1C=CC=CN1
62 3GUL Ka = 22800 M^-1 PYJ C8 H10 CCc1ccccc1
63 4W58 - 3H2 C11 H16 CCCCCc1ccc....
64 184L Ka = 51000 M^-1 I4B C10 H14 CC(C)Cc1cc....
65 3GUO Ka = 9150 M^-1 IPH C6 H6 O c1ccc(cc1)....
66 3HTD - JZ5 C5 H5 N O S c1cc(sc1)/....
67 3HTB Kd = 73.9 uM JZ4 C9 H12 O CCCc1ccccc....
68 187L Kd = 422 uM PXY C8 H10 Cc1ccc(cc1....
69 1OVJ - FLM C7 H8 F N Cc1c(cccc1....
70 4W55 Kd = 18 uM 3H0 C9 H12 CCCc1ccccc....
71 3GUJ Ka = 37200 M^-1 BNZ C6 H6 c1ccccc1
72 5LWO - RXR C10 H18 N O S2 CC1(C(=C(C....
73 3HU9 - NBE C6 H5 N O c1ccc(cc1)....
74 1LGW Kd = 100 uM 1AN C6 H6 F N c1ccc(c(c1....
75 3DN6 - F3B C6 Cl3 F3 c1(c(c(c(c....
76 2RB0 - 260 C7 H5 Br F2 c1cc(c(c(c....
77 2RBS - 269 C9 H11 Cl O c1ccc(cc1)....
78 2OU0 Kd = 592 uM MR3 C5 H7 N Cn1cccc1
79 3HH5 - B24 C6 H10 B N B1C=CC=CN1....
80 220L Kd = 0.4 mM BNZ C6 H6 c1ccccc1
81 5JDT - MTN C10 H18 N O3 S2 CC1(C=C(C(....
82 1OVK - NYL C9 H11 N C=CCNc1ccc....
83 3HUK Kd = 0.35 mM J0Z C9 H10 O2 CC(=O)OCc1....
84 4W59 - 3GZ C12 H18 CCCCCCc1cc....
85 223L Kd = 0.4 mM BNZ C6 H6 c1ccccc1
86 3GUP - 0PY C5 H5 N c1ccncc1
87 3HT7 Kd = 0.28 mM JZ1 C8 H10 O CCc1ccccc1....
88 1OWY - PRY C9 H13 N CCCc1ccccc....
89 3DN1 - BCF C6 Cl F5 c1(c(c(c(c....
90 4W56 - 3GY C10 H14 CC[C@@H](C....
91 183L Ka = 5170 M^-1 DEN C9 H8 c1ccc2c(c1....
92 2F32 Kd = 73 mM EGD C3 H9 N3 [H]/N=C(N)....
93 5JWW Ka = 20800 M^-1 6OQ C6 H10 B N B1(C=CC=CN....
94 1OWZ - 4FA C8 H9 F O c1cc(ccc1C....
95 4I7Q - 1DQ C4 H3 F3 N2 c1c([nH]cn....
96 4EKS - 0R1 C7 H5 N O c1ccc2c(c1....
97 4I7M Ka = 13900 M^-1 2LP C9 H10 O C=CCc1cccc....
98 4I7J Kd = 480 uM BNZ C6 H6 c1ccccc1
99 4I7N - 1DJ C9 H8 O C#C[C@H](c....
100 4I7S - 1DV C5 H5 F3 N2 Cc1cc(n[nH....
101 4I7P Ka = 3155 M^-1 ES3 C3 H3 Br N2 c1c(nc[nH]....
102 4EKQ Kd = 2 uM NPO C6 H5 N O3 c1cc(ccc1[....
103 4I7L Kd = 103 uM IPH C6 H6 O c1ccc(cc1)....
104 4EKR - 0R0 C7 H5 N O c1ccc(c(c1....
105 4I7R - 1DU C5 H8 N2 O c1cnn(c1)C....
106 4I7K Kd = 905 uM MBN C7 H8 Cc1ccccc1
107 4I7T - 1DW C7 H5 Br O2 c1cc(c(cc1....
108 4EKP - NBZ C6 H5 N O2 c1ccc(cc1)....
109 4I7O - 1DH C3 H3 Cl N2 S c1c(sc(n1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NYL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 NYL 1 1
2 264 0.405405 0.636364
Similar Ligands (3D)
Ligand no: 1; Ligand: NYL; Similar ligands found: 771
No: Ligand Similarity coefficient
1 BNF 0.9931
2 PEA 0.9874
3 PRA 0.9848
4 HY1 0.9790
5 PEL 0.9773
6 QY9 0.9769
7 1DJ 0.9734
8 268 0.9726
9 MNN 0.9726
10 258 0.9710
11 MXN 0.9703
12 271 0.9700
13 GJZ 0.9687
14 BHO 0.9673
15 HC4 0.9642
16 PAC 0.9641
17 AEF 0.9631
18 FEH 0.9621
19 ISZ 0.9619
20 CEE 0.9609
21 TCA 0.9606
22 I1E 0.9601
23 PO6 0.9577
24 49F 0.9560
25 CXF 0.9551
26 PHU 0.9547
27 XIZ 0.9543
28 PBN 0.9516
29 7C3 0.9512
30 NIZ 0.9510
31 CFI 0.9510
32 FBJ 0.9509
33 3QM 0.9496
34 GRO 0.9489
35 4WL 0.9480
36 HCI 0.9477
37 F9P 0.9476
38 9RW 0.9472
39 HSM 0.9471
40 4FA 0.9470
41 4P5 0.9468
42 PHE 0.9466
43 TYL 0.9463
44 DE5 0.9461
45 LDP 0.9461
46 FK8 0.9461
47 1M2 0.9460
48 LT1 0.9458
49 MUC 0.9455
50 JZ7 0.9455
51 SSB 0.9455
52 SMN 0.9454
53 YRL 0.9453
54 2BG 0.9453
55 173 0.9451
56 717 0.9448
57 TPA 0.9447
58 FBM 0.9445
59 YPN 0.9439
60 XIY 0.9424
61 AKG 0.9423
62 263 0.9421
63 HIS 0.9417
64 M58 0.9412
65 6PC 0.9408
66 2LP 0.9406
67 PZI 0.9406
68 FP1 0.9400
69 3H2 0.9396
70 PBA 0.9393
71 RBJ 0.9389
72 URS 0.9389
73 KMT 0.9388
74 4HP 0.9387
75 J0Z 0.9383
76 GOJ 0.9383
77 MR1 0.9383
78 LYS 0.9379
79 PPY 0.9375
80 1LN 0.9370
81 OGA 0.9370
82 FAN 0.9369
83 URO 0.9368
84 HDH 0.9367
85 SS2 0.9362
86 BZ2 0.9361
87 RMN 0.9359
88 RSO 0.9358
89 ESP 0.9356
90 ICB 0.9355
91 Q9Z 0.9351
92 2HG 0.9346
93 NFM 0.9342
94 J6W 0.9341
95 K7M 0.9338
96 TZE 0.9336
97 I4B 0.9330
98 OTR 0.9329
99 N4B 0.9328
100 S8V 0.9325
101 R9M 0.9325
102 DLY 0.9321
103 SPA 0.9320
104 MSR 0.9319
105 M3H 0.9318
106 261 0.9318
107 KOJ 0.9316
108 HSO 0.9315
109 DHY 0.9314
110 SYC 0.9313
111 BPW 0.9311
112 A09 0.9310
113 COI 0.9309
114 MPV 0.9308
115 PIM 0.9304
116 ESX 0.9302
117 PMB 0.9300
118 ONH 0.9299
119 BNS 0.9297
120 069 0.9296
121 BEZ 0.9295
122 LNR 0.9293
123 4ZA 0.9289
124 MET 0.9288
125 HL4 0.9282
126 BAM 0.9282
127 TZL 0.9281
128 DHR 0.9281
129 LVD 0.9280
130 3YP 0.9275
131 A5E 0.9269
132 P7Y 0.9267
133 BSX 0.9267
134 TYR 0.9266
135 CXP 0.9264
136 9CL 0.9259
137 GLN 0.9257
138 7N0 0.9256
139 ORN 0.9256
140 R20 0.9255
141 BEN 0.9253
142 OHP 0.9252
143 TYE 0.9251
144 42J 0.9250
145 MED 0.9246
146 PNZ 0.9241
147 AEG 0.9236
148 J9T 0.9235
149 1F1 0.9235
150 P80 0.9234
151 AHN 0.9232
152 GLU 0.9231
153 PAB 0.9230
154 BCU 0.9229
155 DGL 0.9229
156 51F 0.9223
157 B40 0.9223
158 B09 0.9222
159 8OZ 0.9222
160 HHH 0.9222
161 P81 0.9221
162 IZC 0.9221
163 6FZ 0.9220
164 INO 0.9218
165 NCA 0.9218
166 L5V 0.9217
167 36Y 0.9217
168 54D 0.9216
169 CPZ 0.9214
170 NLE 0.9213
171 PBC 0.9213
172 TLA 0.9213
173 PHB 0.9209
174 F4E 0.9207
175 3HP 0.9207
176 RJY 0.9207
177 PMF 0.9206
178 BHH 0.9205
179 XM0 0.9205
180 2CO 0.9204
181 PYJ 0.9203
182 PPT 0.9202
183 YZM 0.9200
184 M4T 0.9199
185 T9G 0.9196
186 TSS 0.9194
187 8ZE 0.9193
188 SYN 0.9192
189 FB2 0.9190
190 269 0.9187
191 HQJ 0.9185
192 0HN 0.9184
193 DPN 0.9183
194 AHC 0.9182
195 HPS 0.9182
196 OK7 0.9182
197 XBT 0.9179
198 AX3 0.9178
199 UNU 0.9178
200 S2G 0.9177
201 4LV 0.9177
202 3OL 0.9177
203 8WT 0.9175
204 NIO 0.9174
205 HPP 0.9172
206 36M 0.9169
207 YCP 0.9162
208 LYL 0.9160
209 7WG 0.9159
210 IWT 0.9159
211 N9J 0.9158
212 EV0 0.9158
213 L99 0.9157
214 5XC 0.9155
215 PH3 0.9153
216 5OB 0.9153
217 AS3 0.9153
218 NCT 0.9152
219 7MU 0.9152
220 ABN 0.9150
221 CUW 0.9149
222 PBZ 0.9147
223 JZ4 0.9144
224 AC6 0.9144
225 JFJ 0.9143
226 4VY 0.9140
227 BZ3 0.9140
228 NPO 0.9137
229 93K 0.9136
230 B24 0.9132
231 OAA 0.9132
232 HBD 0.9132
233 4VP 0.9131
234 4TB 0.9131
235 QMP 0.9131
236 DHB 0.9128
237 SHA 0.9128
238 45L 0.9119
239 3C4 0.9117
240 6NT 0.9117
241 4JM 0.9115
242 HX4 0.9114
243 HBA 0.9113
244 NTN 0.9112
245 VNJ 0.9111
246 N6C 0.9109
247 PZA 0.9109
248 APY 0.9108
249 APG 0.9108
250 SHV 0.9104
251 JAW 0.9102
252 1L5 0.9100
253 0HO 0.9097
254 RNS 0.9097
255 QBM 0.9097
256 2IT 0.9097
257 6M4 0.9096
258 GGL 0.9094
259 B85 0.9094
260 6NA 0.9094
261 NF3 0.9093
262 SAF 0.9092
263 HFA 0.9092
264 JB8 0.9091
265 ZZ2 0.9088
266 7VP 0.9086
267 SRT 0.9085
268 9YT 0.9083
269 N2I 0.9080
270 3NY 0.9079
271 VKC 0.9079
272 KTA 0.9079
273 DHC 0.9078
274 6Q3 0.9077
275 7BC 0.9077
276 O45 0.9075
277 OOG 0.9071
278 ACA 0.9070
279 61M 0.9068
280 JDN 0.9067
281 3LR 0.9066
282 EYV 0.9066
283 VGL 0.9065
284 R2P 0.9065
285 KQY 0.9065
286 LMR 0.9064
287 EDR 0.9063
288 IAC 0.9062
289 AL0 0.9062
290 SHO 0.9060
291 DIR 0.9059
292 5XA 0.9059
293 PIY 0.9058
294 MLT 0.9058
295 ABI 0.9058
296 4JL 0.9057
297 9X7 0.9056
298 PRY 0.9053
299 KTW 0.9052
300 JND 0.9051
301 PTU 0.9050
302 2HC 0.9047
303 ZBT 0.9045
304 4MA 0.9045
305 2ZM 0.9043
306 BPN 0.9042
307 M6H 0.9041
308 CXH 0.9039
309 4PN 0.9038
310 ALE 0.9036
311 XDE 0.9036
312 B2J 0.9036
313 2FY 0.9035
314 AOT 0.9033
315 3A9 0.9029
316 P58 0.9028
317 HBX 0.9028
318 M45 0.9027
319 3PG 0.9025
320 S24 0.9025
321 11C 0.9025
322 DAV 0.9025
323 TEO 0.9024
324 HF2 0.9023
325 NBZ 0.9023
326 GZL 0.9021
327 AG2 0.9020
328 SR1 0.9020
329 3AB 0.9017
330 92K 0.9016
331 ASP 0.9016
332 RNO 0.9014
333 ASC 0.9014
334 ASN 0.9013
335 4LW 0.9012
336 OMD 0.9011
337 NFA 0.9011
338 4NC 0.9011
339 1BN 0.9010
340 3OC 0.9009
341 BNL 0.9009
342 23J 0.9009
343 AAN 0.9009
344 1X4 0.9009
345 GUA 0.9008
346 EOL 0.9007
347 1Y6 0.9007
348 FBA 0.9006
349 SNO 0.9006
350 DS0 0.9004
351 2HO 0.9003
352 Q03 0.9003
353 6NI 0.9002
354 40E 0.9002
355 0LH 0.9001
356 TIH 0.9000
357 C2B 0.9000
358 CHB 0.8998
359 ANN 0.8998
360 3HG 0.8995
361 1AB 0.8994
362 3GZ 0.8994
363 H4E 0.8993
364 M5E 0.8992
365 HIO 0.8990
366 BE2 0.8990
367 1MR 0.8987
368 GWM 0.8985
369 NTU 0.8985
370 5WZ 0.8984
371 LSQ 0.8984
372 B3U 0.8983
373 AMS 0.8982
374 AMC 0.8980
375 A29 0.8980
376 2FX 0.8980
377 LYN 0.8979
378 7OD 0.8978
379 RNT 0.8977
380 0VT 0.8977
381 QSC 0.8974
382 TSR 0.8974
383 4ZD 0.8974
384 AX7 0.8973
385 3SK 0.8972
386 BP9 0.8972
387 DEE 0.8972
388 6TZ 0.8971
389 DYT 0.8971
390 4J8 0.8969
391 2AL 0.8968
392 OKG 0.8967
393 TAG 0.8966
394 ABV 0.8965
395 DHI 0.8964
396 SAL 0.8964
397 GLO 0.8962
398 EVF 0.8961
399 92G 0.8960
400 MES 0.8957
401 M6W 0.8957
402 282 0.8957
403 36E 0.8957
404 GVG 0.8956
405 GAB 0.8956
406 HPN 0.8955
407 MLZ 0.8955
408 DGN 0.8954
409 P9P 0.8954
410 3U4 0.8953
411 R9Y 0.8953
412 AMH 0.8951
413 259 0.8949
414 DHS 0.8949
415 4XF 0.8949
416 MSE 0.8947
417 S0W 0.8945
418 KMH 0.8944
419 FCR 0.8944
420 E5X 0.8942
421 ENO 0.8942
422 TSU 0.8939
423 SAN 0.8939
424 MYJ 0.8937
425 E7S 0.8936
426 DI6 0.8935
427 XUL 0.8935
428 4JT 0.8935
429 4SX 0.8931
430 1A7 0.8931
431 4NM 0.8929
432 8U3 0.8928
433 OHJ 0.8927
434 SDD 0.8924
435 QUS 0.8923
436 4SD 0.8922
437 I38 0.8920
438 ONL 0.8915
439 2EC 0.8915
440 9R5 0.8914
441 XDK 0.8913
442 5NI 0.8913
443 I3E 0.8913
444 PKU 0.8912
445 XX2 0.8911
446 SME 0.8911
447 MQB 0.8911
448 1P3 0.8910
449 NMJ 0.8910
450 AAS 0.8909
451 SRO 0.8908
452 5OO 0.8901
453 53C 0.8901
454 AEH 0.8900
455 TZF 0.8900
456 IXW 0.8897
457 CFA 0.8897
458 NVU 0.8895
459 F06 0.8894
460 GLY GLY 0.8891
461 I3A 0.8891
462 H8N 0.8890
463 0JD 0.8890
464 SYM 0.8889
465 9ZE 0.8889
466 SD4 0.8888
467 UN1 0.8887
468 DEW 0.8887
469 3HB 0.8887
470 428 0.8887
471 8XL 0.8885
472 HL5 0.8885
473 92P 0.8883
474 PZM 0.8883
475 9ON 0.8882
476 XQI 0.8882
477 ODO 0.8881
478 SHI 0.8881
479 M4E 0.8880
480 52C 0.8878
481 IT2 0.8877
482 TB8 0.8877
483 0OC 0.8876
484 SS1 0.8875
485 SOR 0.8872
486 DTY 0.8871
487 MEV 0.8869
488 GLY ALA 0.8869
489 PFF 0.8867
490 3AL 0.8866
491 56D 0.8866
492 FBS 0.8864
493 N7I 0.8863
494 YIE 0.8862
495 C2Y 0.8859
496 ARP 0.8854
497 VXX 0.8852
498 D3G 0.8851
499 FBB 0.8850
500 FPI 0.8846
501 HHI 0.8844
502 F9Y 0.8843
503 1P8 0.8842
504 C2A 0.8840
505 1SA 0.8840
506 FBW 0.8839
507 YTX 0.8837
508 TZM 0.8837
509 PG0 0.8837
510 PYF 0.8837
511 F90 0.8835
512 CCU 0.8835
513 9BF 0.8835
514 13P 0.8834
515 E35 0.8834
516 MHN 0.8834
517 0L1 0.8832
518 PGH 0.8831
519 505 0.8830
520 H7Y 0.8829
521 RAT 0.8829
522 OEG 0.8828
523 3SL 0.8828
524 AOS 0.8827
525 4XV 0.8826
526 4CS 0.8824
527 2EH 0.8823
528 HPV 0.8823
529 HMH 0.8821
530 FUD 0.8821
531 DHK 0.8820
532 APS 0.8820
533 MEQ 0.8819
534 SEP 0.8819
535 2A9 0.8818
536 JKE 0.8817
537 GLC 0.8817
538 XYL 0.8817
539 EOU 0.8817
540 ARG 0.8817
541 XLS 0.8815
542 AHR 0.8813
543 1DU 0.8812
544 K6V 0.8811
545 15N 0.8809
546 X0V 0.8807
547 FQI 0.8806
548 7A8 0.8805
549 0NX 0.8803
550 PSJ 0.8803
551 AC0 0.8803
552 CWJ 0.8802
553 6ZX 0.8802
554 RP3 0.8801
555 NLP 0.8801
556 DAS 0.8798
557 FOC 0.8798
558 2BX 0.8797
559 EGR 0.8797
560 TT4 0.8795
561 NNO 0.8795
562 ZON 0.8795
563 GPJ 0.8794
564 HIC 0.8792
565 1CO 0.8789
566 BZX 0.8788
567 S2P 0.8788
568 RBL 0.8786
569 MZW 0.8785
570 2MI 0.8782
571 A7H 0.8782
572 R9S 0.8782
573 GDE 0.8781
574 KDV 0.8781
575 J9Q 0.8781
576 MHO 0.8781
577 2RH 0.8781
578 5GU 0.8779
579 IFP 0.8779
580 KP6 0.8779
581 C82 0.8779
582 NBE 0.8779
583 JYD 0.8778
584 3VX 0.8777
585 HX3 0.8777
586 4RW 0.8777
587 IOS 0.8777
588 MS9 0.8775
589 ALA ALA 0.8774
590 QDK 0.8772
591 G3P 0.8772
592 KDG 0.8771
593 ISA 0.8770
594 94W 0.8769
595 4BF 0.8769
596 FHC 0.8767
597 0BP 0.8767
598 GPF 0.8765
599 RB5 0.8764
600 8GL 0.8764
601 P72 0.8763
602 MAJ 0.8761
603 DQY 0.8760
604 EUG 0.8760
605 E1P 0.8760
606 R8A 0.8758
607 N2Z 0.8757
608 HCS 0.8753
609 EKZ 0.8752
610 4BZ 0.8751
611 3BU 0.8750
612 EHM 0.8749
613 4XS 0.8748
614 G4D 0.8747
615 V55 0.8745
616 SW7 0.8744
617 5XB 0.8741
618 TMG 0.8740
619 RLG 0.8739
620 4XR 0.8738
621 GZ2 0.8737
622 HXY 0.8737
623 270 0.8736
624 EYJ 0.8735
625 DAL DAL 0.8735
626 ICO 0.8735
627 JZ3 0.8732
628 B3M 0.8731
629 1SH 0.8730
630 URP 0.8729
631 826 0.8729
632 IOP 0.8727
633 NK 0.8727
634 16D 0.8727
635 HA5 0.8727
636 PEQ 0.8726
637 HSX 0.8725
638 JF6 0.8722
639 CS2 0.8720
640 HPT 0.8718
641 N1E 0.8717
642 G3H 0.8715
643 JLZ 0.8711
644 K2T 0.8711
645 Q02 0.8710
646 MPH 0.8702
647 2UB 0.8701
648 FHB 0.8701
649 3R6 0.8700
650 24B 0.8698
651 152 0.8697
652 9YL 0.8696
653 PJL 0.8695
654 GAL 0.8695
655 LPK 0.8694
656 4HM 0.8691
657 DAH 0.8691
658 K6H 0.8688
659 46P 0.8686
660 M3P 0.8684
661 ROR 0.8684
662 3CR 0.8684
663 GGB 0.8683
664 OCA 0.8682
665 NSP 0.8680
666 TH7 0.8680
667 SOL 0.8679
668 2FT 0.8678
669 DLT 0.8677
670 NQH 0.8677
671 I2E 0.8676
672 3QO 0.8674
673 4A3 0.8674
674 EXD 0.8672
675 535 0.8672
676 M74 0.8672
677 IF7 0.8671
678 EN1 0.8669
679 DGJ 0.8669
680 QH3 0.8668
681 AES 0.8667
682 HG3 0.8667
683 MPJ 0.8667
684 ILE 0.8665
685 NPA 0.8664
686 HJH 0.8663
687 RIB 0.8663
688 F31 0.8662
689 4FH 0.8662
690 DZA 0.8662
691 EMZ 0.8661
692 SLS 0.8661
693 8H8 0.8660
694 BHL 0.8658
695 A7N 0.8658
696 1PS 0.8657
697 PRO GLY 0.8655
698 2HU 0.8652
699 HNL 0.8652
700 PY7 0.8650
701 SN4 0.8648
702 GCO 0.8647
703 JTH 0.8647
704 ET2 0.8647
705 0R0 0.8647
706 650 0.8644
707 MNP 0.8643
708 PHI 0.8643
709 3HM 0.8643
710 E4P 0.8642
711 JRB 0.8640
712 NMH 0.8637
713 8GC 0.8636
714 6HO 0.8635
715 2D0 0.8633
716 MSL 0.8631
717 ES9 0.8630
718 JB5 0.8630
719 33S 0.8629
720 UGC 0.8626
721 SBK 0.8625
722 LNO 0.8623
723 286 0.8621
724 H42 0.8620
725 ZZ3 0.8618
726 5RN 0.8613
727 HNK 0.8613
728 03V 0.8610
729 RUJ 0.8610
730 CWM 0.8609
731 69O 0.8608
732 OW7 0.8607
733 YOF 0.8605
734 ES5 0.8605
735 57O 0.8605
736 RP5 0.8602
737 DYA 0.8601
738 11S 0.8600
739 8W9 0.8600
740 FK1 0.8600
741 AGK 0.8598
742 41K 0.8597
743 ABF 0.8581
744 4FS 0.8579
745 2F6 0.8579
746 27K 0.8578
747 MZT 0.8577
748 GIF 0.8576
749 MP5 0.8575
750 GZ3 0.8575
751 IFL 0.8575
752 4I8 0.8573
753 E1T 0.8573
754 TYC 0.8572
755 COU 0.8571
756 H4N 0.8570
757 OCH 0.8570
758 F52 0.8569
759 M2K 0.8568
760 NM2 0.8563
761 2AQ 0.8562
762 5MI 0.8560
763 ES0 0.8557
764 1GP 0.8554
765 NOY 0.8554
766 3DO 0.8551
767 4ME 0.8550
768 K82 0.8545
769 PPR 0.8542
770 MMS 0.8542
771 5RO 0.8519
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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