Receptor
PDB id Resolution Class Description Source Keywords
188l 1.8 Å EC: 3.2.1.17 SPECIFICITY OF LIGAND BINDING IN A BURIED NON-POLAR CAVITY O LYSOZYME: LINKAGE OF DYNAMICS AND STRUCTURAL PLASTICITY ENTEROBACTERIA PHAGE T4 HYDROLASE (O-GLYCOSYL)
Ref.: SPECIFICITY OF LIGAND BINDING IN A BURIED NONPOLAR T4 LYSOZYME: LINKAGE OF DYNAMICS AND STRUCTURAL PLA BIOCHEMISTRY V. 34 8576 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:173;
A:178;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
HED A:170;
 Invalid;
 none;
 submit data
154.251 C4 H10 O2 S2 C(CSS...
OXE A:400;
 Valid;
 none;
 Kd = 469 uM
106.165 C8 H10 Cc1cc...
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: OXE; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 OXE 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: OXE; Similar ligands found: 692
No: Ligand Similarity coefficient
1 3ZQ 1.0278
2 40O 1.0000
3 FP2 1.0000
4 92Z 1.0000
5 2AF 1.0000
6 JZ0 1.0000
7 1AN 1.0000
8 93Q 1.0000
9 938 1.0000
10 L89 1.0000
11 BEW 1.0000
12 CAQ 1.0000
13 2CH 1.0000
14 8LG 1.0000
15 YAN 1.0000
16 HTS 1.0000
17 76X 1.0000
18 6X8 0.9916
19 DTI 0.9818
20 MMZ 0.9782
21 0TR 0.9780
22 7CZ 0.9778
23 KSW 0.9770
24 MB3 0.9766
25 ICP 0.9757
26 PYD 0.9757
27 TDR 0.9749
28 URF 0.9746
29 MWM 0.9745
30 NK 0.9744
31 XYP 0.9737
32 4ZE 0.9730
33 XYD 0.9728
34 2MP 0.9727
35 WBU 0.9726
36 275 0.9725
37 285 0.9721
38 TM7 0.9717
39 34A 0.9717
40 HSL 0.9710
41 QOS 0.9706
42 A1U 0.9706
43 43M 0.9702
44 1PT 0.9701
45 1MC 0.9700
46 DMI 0.9699
47 MCT 0.9693
48 XBZ 0.9687
49 5UC 0.9683
50 TH0 0.9680
51 4JO 0.9679
52 LXC 0.9678
53 2AC 0.9677
54 HT4 0.9664
55 TMT 0.9663
56 4JJ 0.9659
57 MZG 0.9656
58 5MH 0.9656
59 TMZ 0.9654
60 JZ2 0.9647
61 JZ3 0.9646
62 4CL 0.9642
63 0R0 0.9638
64 RSF 0.9634
65 CYT 0.9625
66 4HO 0.9622
67 H3M 0.9620
68 5JC 0.9616
69 2YU 0.9613
70 BR9 0.9607
71 MWJ 0.9603
72 LG3 0.9595
73 J1Z 0.9595
74 0CT 0.9593
75 27Y 0.9592
76 TLD 0.9591
77 IUR 0.9588
78 RCO 0.9586
79 8GF 0.9584
80 URA 0.9581
81 CRS 0.9581
82 R8A 0.9577
83 26D 0.9568
84 286 0.9567
85 CXL 0.9565
86 3MC 0.9560
87 4XX 0.9558
88 3CH 0.9549
89 280 0.9546
90 GVH 0.9545
91 284 0.9544
92 MBD 0.9541
93 JZ1 0.9541
94 4JP 0.9540
95 DXX 0.9540
96 XYS 0.9539
97 DUC 0.9538
98 IND 0.9534
99 Y8I 0.9534
100 BVF 0.9532
101 LG5 0.9529
102 MPI 0.9527
103 BZI 0.9526
104 3FA 0.9526
105 FFP 0.9524
106 0R1 0.9522
107 BZF 0.9521
108 PYG 0.9515
109 GMN 0.9515
110 CIG 0.9513
111 4AX 0.9510
112 IPH 0.9506
113 2C9 0.9503
114 FLM 0.9500
115 1XX 0.9495
116 AHR 0.9491
117 NEQ 0.9490
118 LZ1 0.9488
119 IDM 0.9487
120 CYH 0.9487
121 HGQ 0.9483
122 2AP 0.9482
123 HVK 0.9479
124 F05 0.9478
125 3CE 0.9477
126 HPY 0.9476
127 V1L 0.9476
128 2MY 0.9474
129 2CM 0.9470
130 3MH 0.9470
131 DGY 0.9469
132 IDH 0.9460
133 DEN 0.9460
134 TM4 0.9453
135 6MH 0.9452
136 MBN 0.9450
137 DUB 0.9450
138 0MK 0.9446
139 SVN 0.9441
140 HEW 0.9439
141 150 0.9436
142 B3R 0.9435
143 FPY 0.9433
144 45C 0.9432
145 M3T 0.9427
146 A2Q 0.9426
147 MAK 0.9422
148 LGA 0.9420
149 3AP 0.9420
150 9PO 0.9418
151 9EW 0.9418
152 64K 0.9416
153 GXE 0.9413
154 ADE 0.9412
155 4H2 0.9411
156 HRZ 0.9410
157 HHQ 0.9408
158 1WG 0.9408
159 2CQ 0.9407
160 2IM 0.9406
161 HLR 0.9406
162 4AP 0.9400
163 HAI 0.9397
164 7EX 0.9397
165 CEJ 0.9395
166 HYN 0.9393
167 KIV 0.9389
168 HPA 0.9388
169 24T 0.9387
170 7HP 0.9381
171 8CL 0.9380
172 E60 0.9378
173 9HX 0.9377
174 HIU 0.9373
175 9DA 0.9373
176 BTE 0.9370
177 4DX 0.9368
178 7WA 0.9367
179 6MP 0.9367
180 JAB 0.9366
181 F4Z 0.9364
182 DMG 0.9364
183 FOA 0.9360
184 YTB 0.9358
185 KG7 0.9358
186 HQE 0.9355
187 WOT 0.9354
188 BP1 0.9351
189 YHO 0.9345
190 ECE 0.9344
191 ES4 0.9343
192 OXQ 0.9342
193 0RW 0.9341
194 GBD 0.9340
195 FUC 0.9339
196 RIP 0.9339
197 265 0.9339
198 2KT 0.9338
199 PM6 0.9337
200 10L 0.9331
201 ARA 0.9331
202 TZC 0.9326
203 PYC 0.9322
204 JZ9 0.9320
205 JBN 0.9316
206 DSN 0.9314
207 TC7 0.9300
208 DAB 0.9294
209 PLQ 0.9288
210 23A 0.9287
211 25R 0.9287
212 PRO 0.9287
213 ARB 0.9281
214 3Z7 0.9278
215 XIX 0.9276
216 SWD 0.9275
217 PCR 0.9275
218 CYS 0.9272
219 DA1 0.9271
220 2MH 0.9271
221 4JN 0.9258
222 5AC 0.9254
223 BEZ 0.9254
224 25W 0.9252
225 24B 0.9252
226 FUL 0.9251
227 NIS 0.9251
228 GAG 0.9250
229 FPN 0.9250
230 25T 0.9248
231 SMV 0.9247
232 2PC 0.9246
233 MLI 0.9246
234 NBZ 0.9244
235 2OP 0.9244
236 LG4 0.9243
237 L60 0.9241
238 PIH 0.9240
239 OXL 0.9240
240 OXM 0.9239
241 ZZT 0.9239
242 1DW 0.9238
243 BML 0.9234
244 6M9 0.9233
245 HMH 0.9229
246 TP5 0.9228
247 SAL 0.9227
248 FYU 0.9226
249 ICC 0.9226
250 4CH 0.9225
251 HY3 0.9224
252 MLT 0.9221
253 HGY 0.9220
254 MLA 0.9219
255 SER 0.9219
256 LAC 0.9218
257 G6D 0.9216
258 DFU 0.9215
259 8H8 0.9214
260 DAL 0.9212
261 278 0.9211
262 94N 0.9205
263 6M4 0.9205
264 PYR 0.9204
265 NPY 0.9200
266 HHN 0.9200
267 NCA 0.9196
268 BEN 0.9195
269 QUZ 0.9194
270 ALO 0.9194
271 4HS 0.9192
272 MLM 0.9191
273 PXY 0.9190
274 IT2 0.9190
275 SYN 0.9189
276 2DR 0.9189
277 WDL 0.9186
278 4ZC 0.9184
279 YCP 0.9181
280 HGW 0.9180
281 JBE 0.9180
282 AX2 0.9179
283 1DH 0.9177
284 6HQ 0.9174
285 L3Q 0.9171
286 ALA 0.9171
287 4JU 0.9171
288 3PY 0.9170
289 XXR 0.9169
290 M2H 0.9169
291 OXD 0.9167
292 13X 0.9166
293 6UA 0.9165
294 282 0.9163
295 6AI 0.9158
296 3AY 0.9155
297 NSP 0.9148
298 260 0.9146
299 SEJ 0.9146
300 C5J 0.9145
301 M58 0.9145
302 273 0.9144
303 1AC 0.9143
304 BR8 0.9142
305 PZA 0.9141
306 FCA 0.9140
307 BZX 0.9140
308 RP7 0.9136
309 B20 0.9135
310 60P 0.9134
311 2RA 0.9131
312 ABE 0.9130
313 35C 0.9130
314 BNZ 0.9130
315 HBX 0.9124
316 0PY 0.9123
317 5AN 0.9123
318 C21 0.9122
319 6PC 0.9121
320 VGL 0.9121
321 23W 0.9119
322 93B 0.9118
323 47J 0.9117
324 BAM 0.9117
325 BE2 0.9114
326 1WD 0.9111
327 VNJ 0.9110
328 A3B 0.9109
329 DBB 0.9109
330 5Y9 0.9105
331 PYM 0.9103
332 PY7 0.9100
333 VAL 0.9100
334 F5B 0.9099
335 7MH 0.9096
336 PHZ 0.9095
337 JIF 0.9090
338 3U4 0.9090
339 IOL 0.9090
340 7WV 0.9087
341 HMU 0.9086
342 5ZE 0.9085
343 2ZX 0.9083
344 3XX 0.9082
345 5MB 0.9080
346 ES9 0.9077
347 ADZ 0.9077
348 ABN 0.9076
349 MZ0 0.9076
350 2CK 0.9070
351 PRS 0.9069
352 BUO 0.9068
353 NTN 0.9065
354 12M 0.9061
355 GOL 0.9061
356 GLC 0.9060
357 TTO 0.9059
358 4SV 0.9059
359 3SK 0.9057
360 T6C 0.9057
361 JKE 0.9056
362 BAQ 0.9056
363 5Q0 0.9054
364 3MT 0.9054
365 5H1 0.9052
366 NIO 0.9052
367 UNU 0.9051
368 ABA 0.9050
369 QSC 0.9050
370 H4N 0.9050
371 TH7 0.9048
372 ES6 0.9047
373 P1R 0.9047
374 FPI 0.9045
375 1XN 0.9045
376 5MI 0.9041
377 2K4 0.9041
378 DTL 0.9039
379 GOO 0.9037
380 O72 0.9037
381 JAE 0.9036
382 14O 0.9036
383 FUF 0.9032
384 FPK 0.9030
385 HQY 0.9030
386 PYF 0.9030
387 5IQ 0.9028
388 NAK 0.9026
389 F60 0.9025
390 1NP 0.9025
391 FK1 0.9024
392 DPR 0.9023
393 5SG 0.9023
394 JFD 0.9018
395 ES1 0.9017
396 TAR 0.9016
397 4YS 0.9014
398 270 0.9013
399 N5J 0.9013
400 1LM 0.9013
401 RIB 0.9012
402 11S 0.9011
403 JPZ 0.9011
404 IFM 0.9010
405 PYJ 0.9010
406 APY 0.9010
407 SS1 0.9006
408 NVI 0.9001
409 NBE 0.9000
410 AMT 0.9000
411 DFB 0.9000
412 1LQ 0.9000
413 TFB 0.8999
414 9CL 0.8996
415 1DU 0.8995
416 JBH 0.8994
417 EXO 0.8992
418 ERH 0.8991
419 7B4 0.8991
420 1SQ 0.8990
421 ATQ 0.8990
422 DCY 0.8988
423 HH8 0.8985
424 O7U 0.8982
425 7W4 0.8981
426 P3K 0.8980
427 RAM 0.8979
428 F81 0.8979
429 P92 0.8978
430 EQT 0.8976
431 8NY 0.8975
432 ALQ 0.8974
433 IP0 0.8974
434 4XH 0.8972
435 PBC 0.8971
436 PAF 0.8969
437 FLA 0.8969
438 4XR 0.8967
439 KKN 0.8965
440 3TR 0.8962
441 AMC 0.8962
442 1CB 0.8961
443 B24 0.8960
444 AX7 0.8956
445 LER 0.8955
446 G3F 0.8951
447 Z6J 0.8950
448 HUI 0.8947
449 CIZ 0.8945
450 1MR 0.8944
451 TF4 0.8943
452 1AB 0.8940
453 9DG 0.8939
454 M1A 0.8938
455 KYD 0.8931
456 GUN 0.8930
457 G2F 0.8930
458 TBP 0.8929
459 2MI 0.8929
460 ISN 0.8928
461 BHO 0.8927
462 BOA 0.8926
463 6AP 0.8926
464 ADK 0.8926
465 AZA 0.8925
466 HOW 0.8921
467 24W 0.8921
468 AC0 0.8920
469 9TY 0.8920
470 A2F 0.8919
471 ES7 0.8918
472 290 0.8915
473 ASP 0.8915
474 LMR 0.8914
475 BCP 0.8912
476 7HQ 0.8910
477 DX4 0.8908
478 IGA 0.8907
479 THR 0.8907
480 6GU 0.8903
481 CFP 0.8903
482 AAE 0.8902
483 GBL 0.8900
484 YH7 0.8898
485 R2B 0.8895
486 XAN 0.8895
487 ABV 0.8894
488 HBS 0.8890
489 1LN 0.8889
490 2AI 0.8888
491 AZF 0.8887
492 MSN 0.8884
493 B53 0.8880
494 2XX 0.8880
495 1XM 0.8879
496 CRN 0.8877
497 HX3 0.8877
498 JZ6 0.8877
499 MR3 0.8876
500 82I 0.8874
501 MZW 0.8872
502 BVC 0.8870
503 C2N 0.8869
504 1MZ 0.8867
505 3MA 0.8864
506 3DO 0.8863
507 5WV 0.8858
508 BGC 0.8857
509 H76 0.8857
510 261 0.8856
511 TCZ 0.8855
512 AZG 0.8854
513 NOJ 0.8852
514 5KX 0.8851
515 QWN 0.8850
516 OXZ 0.8849
517 4MZ 0.8848
518 KOJ 0.8848
519 DCD 0.8848
520 JZ5 0.8847
521 141 0.8846
522 2MZ 0.8845
523 KPL 0.8844
524 P2D 0.8844
525 4PW 0.8844
526 HBA 0.8842
527 I3A 0.8840
528 RM1 0.8839
529 XQ0 0.8838
530 GRE 0.8838
531 XM0 0.8836
532 DMD 0.8836
533 3ZS 0.8835
534 0CU 0.8834
535 JZ4 0.8829
536 67N 0.8828
537 HH5 0.8828
538 2ZV 0.8825
539 Q88 0.8824
540 FP1 0.8820
541 5RG 0.8819
542 EDG 0.8817
543 BSX 0.8817
544 ES0 0.8815
545 CWM 0.8812
546 2LP 0.8811
547 C2A 0.8810
548 IFL 0.8810
549 QXW 0.8810
550 RM4 0.8807
551 BAE 0.8805
552 6F0 0.8803
553 8S0 0.8800
554 DBH 0.8799
555 5MP 0.8798
556 3M0 0.8797
557 OAA 0.8797
558 1P7 0.8797
559 3NT 0.8795
560 5NU 0.8790
561 ASO 0.8790
562 HLT 0.8789
563 RNS 0.8789
564 XQG 0.8789
565 3HA 0.8789
566 ASN 0.8784
567 HIO 0.8784
568 ITN 0.8783
569 3F0 0.8782
570 MRY 0.8782
571 BVG 0.8781
572 URQ 0.8781
573 GTQ 0.8780
574 MZY 0.8780
575 GIO 0.8779
576 AKB 0.8777
577 MFB 0.8776
578 5B1 0.8775
579 TLA 0.8775
580 XBT 0.8772
581 192 0.8772
582 9X7 0.8770
583 MRZ 0.8770
584 LCN 0.8769
585 3ID 0.8767
586 BAL 0.8761
587 NOY 0.8760
588 LDU 0.8759
589 MNM 0.8759
590 IQ0 0.8757
591 6CS 0.8756
592 FCB 0.8756
593 UY7 0.8755
594 51F 0.8753
595 JBK 0.8749
596 3AB 0.8748
597 5M0 0.8747
598 42A 0.8746
599 BYZ 0.8742
600 9TZ 0.8740
601 54G 0.8740
602 3OH 0.8740
603 6M1 0.8738
604 CP 0.8734
605 LZM 0.8733
606 M1E 0.8733
607 PRY 0.8730
608 ES3 0.8730
609 OHG 0.8728
610 SX1 0.8727
611 5MK 0.8726
612 HVQ 0.8726
613 8GC 0.8725
614 GAB 0.8725
615 3HB 0.8725
616 5HN 0.8721
617 3RK 0.8721
618 URP 0.8720
619 FUB 0.8716
620 UEG 0.8711
621 TAY 0.8711
622 PYZ 0.8710
623 6SP 0.8710
624 PCA 0.8709
625 6KX 0.8708
626 HSE 0.8707
627 INS 0.8704
628 S76 0.8701
629 03V 0.8701
630 14J 0.8698
631 3WA 0.8697
632 BP9 0.8692
633 FBA 0.8690
634 AGK 0.8690
635 DOB 0.8690
636 GIF 0.8688
637 FA0 0.8686
638 4M0 0.8686
639 BHA 0.8685
640 5CU 0.8681
641 KJY 0.8680
642 4CS 0.8674
643 FAN 0.8673
644 COU 0.8673
645 7VJ 0.8667
646 4FS 0.8666
647 ALL 0.8665
648 T2C 0.8664
649 DTU 0.8663
650 1DQ 0.8663
651 R8S 0.8661
652 JBQ 0.8660
653 9MG 0.8658
654 XUL 0.8657
655 ZBT 0.8657
656 F0J 0.8651
657 H8N 0.8650
658 MAN 0.8642
659 4VP 0.8640
660 HHA 0.8638
661 4JM 0.8637
662 ZZ3 0.8633
663 NMJ 0.8631
664 PHB 0.8630
665 DMJ 0.8630
666 4JL 0.8630
667 MAE 0.8630
668 IVA 0.8629
669 5WX 0.8623
670 39A 0.8622
671 TZE 0.8621
672 PAV 0.8620
673 IPB 0.8619
674 PXL 0.8616
675 WOO 0.8616
676 32X 0.8602
677 2EZ 0.8600
678 SS2 0.8591
679 V55 0.8590
680 3DM 0.8589
681 C2B 0.8586
682 H42 0.8586
683 G5V 0.8585
684 LGC 0.8575
685 RUU 0.8560
686 4M4 0.8559
687 NPO 0.8556
688 DGJ 0.8553
689 HXX 0.8552
690 HFB 0.8552
691 69O 0.8541
692 8EZ 0.8531
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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