Receptor
PDB id Resolution Class Description Source Keywords
2OTY 1.83 Å EC: 3.2.1.17 1,2-DICHLOROBENZENE IN COMPLEX WITH T4 LYSOZYME L99A ENTEROBACTERIA PHAGE T4 HYDROLASE PROTEIN-LIGAND COMPLEX MODEL SYSTEM
Ref.: PREDICTING ABSOLUTE LIGAND BINDING FREE ENERGIES TO MODEL SITE. J.MOL.BIOL. V. 371 1118 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BME X:304;
 Invalid;
 none;
 submit data
78.133 C2 H6 O S C(CS)...
PO4 X:301;
X:302;
X:303;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
94.971 O4 P [O-]P...
YAN X:305;
 Valid;
 none;
 Kd = 21 uM
147.002 C6 H4 Cl2 c1ccc...
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: YAN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 YAN 1 1
2 2CH 0.5 0.647059
Similar Ligands (3D)
Ligand no: 1; Ligand: YAN; Similar ligands found: 604
No: Ligand Similarity coefficient
1 OXE 1.0000
2 3ZQ 1.0000
3 40O 1.0000
4 CAQ 0.9972
5 BEW 0.9953
6 2AF 0.9949
7 JZ0 0.9940
8 HTS 0.9937
9 938 0.9911
10 L89 0.9904
11 FP2 0.9902
12 6X8 0.9897
13 92Z 0.9895
14 93Q 0.9894
15 1AN 0.9883
16 8LG 0.9877
17 76X 0.9864
18 MMZ 0.9741
19 MB3 0.9698
20 DTI 0.9683
21 KSW 0.9682
22 285 0.9675
23 1PT 0.9647
24 JZ3 0.9637
25 7CZ 0.9633
26 5UC 0.9619
27 0R0 0.9616
28 43M 0.9615
29 XYP 0.9611
30 4JO 0.9606
31 HSL 0.9604
32 0TR 0.9601
33 TDR 0.9601
34 URF 0.9598
35 LXC 0.9593
36 MWM 0.9586
37 TH0 0.9584
38 4ZE 0.9559
39 ICP 0.9556
40 WBU 0.9555
41 XBZ 0.9550
42 A1U 0.9545
43 275 0.9539
44 34A 0.9534
45 DMI 0.9528
46 TLD 0.9527
47 TM7 0.9527
48 XYD 0.9525
49 286 0.9520
50 MCT 0.9520
51 2MP 0.9518
52 H3M 0.9516
53 R8A 0.9512
54 JZ1 0.9507
55 TMZ 0.9502
56 2AC 0.9501
57 HT4 0.9500
58 PYD 0.9500
59 5MH 0.9496
60 2YU 0.9494
61 280 0.9483
62 RSF 0.9478
63 MWJ 0.9477
64 Y8I 0.9476
65 1MC 0.9468
66 XYS 0.9461
67 RCO 0.9454
68 QOS 0.9453
69 4AX 0.9450
70 NK 0.9450
71 HGQ 0.9448
72 CYT 0.9447
73 JZ2 0.9441
74 BR9 0.9441
75 CRS 0.9438
76 5JC 0.9437
77 284 0.9432
78 MZG 0.9424
79 4HO 0.9422
80 LG3 0.9418
81 URA 0.9416
82 4JJ 0.9416
83 IUR 0.9415
84 27Y 0.9415
85 DGY 0.9411
86 NEQ 0.9409
87 4XX 0.9409
88 45C 0.9405
89 26D 0.9403
90 3MH 0.9400
91 IPH 0.9400
92 AHR 0.9400
93 4CL 0.9395
94 3CH 0.9394
95 MBD 0.9385
96 J1Z 0.9384
97 LG5 0.9381
98 DUC 0.9379
99 1XX 0.9376
100 BVF 0.9367
101 HPY 0.9363
102 IDH 0.9361
103 DUB 0.9360
104 3FA 0.9351
105 8GF 0.9351
106 3MC 0.9350
107 2CM 0.9350
108 LGA 0.9349
109 CIG 0.9347
110 3AP 0.9341
111 8CL 0.9340
112 6MH 0.9340
113 TM4 0.9340
114 B3R 0.9339
115 PYG 0.9338
116 64K 0.9335
117 HEW 0.9334
118 2C9 0.9332
119 M3T 0.9331
120 MBN 0.9330
121 2MY 0.9330
122 FLM 0.9330
123 HIU 0.9329
124 3Z7 0.9326
125 DXX 0.9325
126 HHQ 0.9322
127 E60 0.9321
128 3CE 0.9320
129 GXE 0.9320
130 FFP 0.9320
131 94N 0.9320
132 TTO 0.9310
133 CYS 0.9309
134 GMN 0.9301
135 V1L 0.9296
136 4H2 0.9295
137 4AP 0.9290
138 HHN 0.9290
139 0MK 0.9289
140 7EX 0.9286
141 YTB 0.9286
142 2CQ 0.9284
143 2AP 0.9280
144 HVK 0.9280
145 CYH 0.9280
146 FYU 0.9278
147 CEJ 0.9277
148 F4Z 0.9276
149 150 0.9276
150 DEN 0.9275
151 FPY 0.9275
152 KG7 0.9273
153 PIH 0.9270
154 DSN 0.9269
155 0CT 0.9264
156 9PO 0.9263
157 93B 0.9260
158 HAI 0.9260
159 TMT 0.9260
160 BZI 0.9260
161 TC7 0.9259
162 1WG 0.9251
163 CXL 0.9250
164 BZF 0.9247
165 24B 0.9247
166 HRZ 0.9244
167 A2Q 0.9240
168 24T 0.9240
169 ZZT 0.9239
170 KIV 0.9238
171 GVH 0.9231
172 IND 0.9231
173 HGW 0.9230
174 2IM 0.9230
175 HMH 0.9227
176 4JP 0.9224
177 SVN 0.9223
178 RIP 0.9220
179 0R1 0.9216
180 IT2 0.9216
181 265 0.9215
182 IDM 0.9212
183 SER 0.9211
184 ARB 0.9206
185 FOA 0.9205
186 JAB 0.9201
187 278 0.9200
188 PM6 0.9200
189 MPI 0.9199
190 YHO 0.9197
191 ADE 0.9195
192 PCR 0.9187
193 DMG 0.9186
194 NIS 0.9182
195 L60 0.9180
196 ES4 0.9178
197 4ZC 0.9173
198 FUC 0.9171
199 2KT 0.9168
200 7HP 0.9167
201 LZ1 0.9166
202 HPA 0.9164
203 M2H 0.9162
204 BTE 0.9156
205 FUL 0.9151
206 2OP 0.9145
207 MAK 0.9144
208 9HX 0.9143
209 6MP 0.9141
210 7WA 0.9140
211 2DR 0.9140
212 9DA 0.9139
213 BP1 0.9136
214 OXM 0.9135
215 25W 0.9134
216 F05 0.9133
217 HYN 0.9131
218 25R 0.9129
219 ARA 0.9128
220 PYC 0.9128
221 SMV 0.9128
222 9EW 0.9127
223 4SV 0.9127
224 NBZ 0.9124
225 BEZ 0.9124
226 PLQ 0.9123
227 SAL 0.9122
228 OXQ 0.9122
229 1DW 0.9114
230 HLR 0.9113
231 XXR 0.9112
232 SYN 0.9110
233 6M9 0.9110
234 NSP 0.9110
235 TZC 0.9108
236 OXL 0.9106
237 ECE 0.9106
238 23A 0.9103
239 10L 0.9102
240 8H8 0.9102
241 G6D 0.9102
242 25T 0.9101
243 DAL 0.9101
244 LAC 0.9098
245 6M4 0.9096
246 GBD 0.9094
247 0RW 0.9092
248 PRO 0.9091
249 ABN 0.9090
250 DFU 0.9089
251 2PC 0.9087
252 PYR 0.9086
253 MLI 0.9083
254 SWD 0.9081
255 ALA 0.9081
256 282 0.9080
257 1MR 0.9080
258 BML 0.9079
259 WOT 0.9077
260 1DH 0.9074
261 JBE 0.9074
262 JZ9 0.9073
263 LG4 0.9071
264 MLA 0.9071
265 HGY 0.9069
266 DA1 0.9067
267 PXY 0.9067
268 6HQ 0.9066
269 TP5 0.9064
270 FPK 0.9063
271 HBX 0.9060
272 PY7 0.9060
273 MLT 0.9057
274 13X 0.9056
275 BEN 0.9055
276 47J 0.9053
277 OXD 0.9053
278 3XX 0.9051
279 HMU 0.9051
280 260 0.9050
281 BE2 0.9049
282 JKE 0.9047
283 1WD 0.9047
284 7WV 0.9045
285 5AC 0.9045
286 NCA 0.9044
287 ABA 0.9040
288 3PY 0.9039
289 JBN 0.9039
290 C5J 0.9038
291 GAG 0.9036
292 AX2 0.9033
293 YCP 0.9031
294 WDL 0.9031
295 HY3 0.9030
296 6UA 0.9027
297 M58 0.9026
298 B20 0.9025
299 273 0.9025
300 NBE 0.9020
301 P3K 0.9020
302 ABE 0.9018
303 35C 0.9011
304 FPN 0.9010
305 ICC 0.9010
306 F81 0.9010
307 HQE 0.9007
308 XIX 0.9007
309 GOO 0.9006
310 DAB 0.9005
311 BR8 0.9000
312 BNZ 0.9000
313 APY 0.9000
314 3SK 0.8996
315 NPY 0.8993
316 3AY 0.8993
317 QUZ 0.8992
318 DFB 0.8990
319 VAL 0.8990
320 SEJ 0.8990
321 PYJ 0.8990
322 AZF 0.8990
323 T6C 0.8985
324 DTL 0.8984
325 L3Q 0.8984
326 0PY 0.8983
327 RP7 0.8981
328 IFM 0.8980
329 BAM 0.8980
330 5ZE 0.8973
331 BAQ 0.8971
332 ATQ 0.8970
333 6PC 0.8969
334 ALO 0.8965
335 23W 0.8965
336 PHZ 0.8963
337 1AC 0.8963
338 5Y9 0.8962
339 GLC 0.8962
340 3U4 0.8960
341 7MH 0.8960
342 B24 0.8960
343 VNJ 0.8953
344 TH7 0.8953
345 AMC 0.8950
346 12M 0.8950
347 TAR 0.8950
348 QSC 0.8948
349 4JN 0.8947
350 FCA 0.8945
351 6AI 0.8944
352 SS1 0.8944
353 GOL 0.8941
354 DCY 0.8939
355 4JU 0.8936
356 PBC 0.8935
357 NAK 0.8932
358 IP0 0.8932
359 PZA 0.8932
360 PYM 0.8932
361 PYF 0.8930
362 AMT 0.8930
363 9CL 0.8930
364 P1R 0.8930
365 MSN 0.8930
366 261 0.8929
367 ES6 0.8920
368 FPI 0.8920
369 OXZ 0.8920
370 BZX 0.8914
371 1XN 0.8913
372 TF4 0.8913
373 RIB 0.8912
374 4CH 0.8911
375 JFD 0.8910
376 F5B 0.8908
377 60P 0.8905
378 FUF 0.8902
379 2ZX 0.8902
380 VGL 0.8900
381 NTN 0.8899
382 BUO 0.8893
383 NIO 0.8893
384 G2F 0.8893
385 JIF 0.8890
386 2MH 0.8885
387 4XR 0.8883
388 ERH 0.8883
389 4HS 0.8880
390 TBP 0.8880
391 2CK 0.8873
392 RAM 0.8872
393 NVI 0.8871
394 3MT 0.8870
395 THR 0.8870
396 9DG 0.8870
397 MZ0 0.8870
398 5MI 0.8867
399 82I 0.8864
400 H76 0.8864
401 GUN 0.8862
402 C21 0.8860
403 ES9 0.8859
404 UNU 0.8853
405 1DU 0.8852
406 XAN 0.8850
407 2RA 0.8850
408 3TR 0.8850
409 1CB 0.8850
410 1LN 0.8849
411 2K4 0.8848
412 ALQ 0.8848
413 NOJ 0.8846
414 5MB 0.8843
415 5H1 0.8843
416 1MZ 0.8840
417 1AB 0.8840
418 BVC 0.8840
419 DBB 0.8837
420 A3B 0.8837
421 H4N 0.8836
422 2AI 0.8836
423 FP1 0.8835
424 ADZ 0.8834
425 IOL 0.8834
426 3DO 0.8832
427 24W 0.8831
428 HOW 0.8827
429 JZ4 0.8827
430 AZA 0.8825
431 5Q0 0.8822
432 FK1 0.8822
433 QWN 0.8822
434 HUI 0.8821
435 MZY 0.8820
436 4MZ 0.8820
437 GBL 0.8820
438 MZW 0.8818
439 14O 0.8817
440 BCP 0.8817
441 2LP 0.8814
442 4XH 0.8813
443 BOA 0.8813
444 9TY 0.8810
445 7B4 0.8809
446 HQY 0.8807
447 FLA 0.8805
448 1NP 0.8804
449 5SG 0.8803
450 BHO 0.8801
451 5MP 0.8800
452 2MZ 0.8800
453 PAF 0.8799
454 1LM 0.8799
455 11S 0.8799
456 CFP 0.8799
457 5IQ 0.8798
458 6AP 0.8796
459 EQT 0.8796
460 6GU 0.8792
461 1XM 0.8792
462 HH8 0.8791
463 5KX 0.8790
464 JAE 0.8789
465 F60 0.8788
466 IGA 0.8787
467 C2A 0.8786
468 A2F 0.8781
469 ADK 0.8781
470 PYZ 0.8780
471 ES3 0.8780
472 HBA 0.8780
473 MRY 0.8779
474 C2N 0.8779
475 4YS 0.8778
476 O72 0.8777
477 ES1 0.8777
478 AC0 0.8777
479 GRE 0.8777
480 7HQ 0.8775
481 AAE 0.8775
482 TFB 0.8775
483 DPR 0.8774
484 HLT 0.8772
485 290 0.8771
486 2XX 0.8771
487 HBS 0.8770
488 JPZ 0.8767
489 HX3 0.8767
490 XBT 0.8766
491 DX4 0.8765
492 CIZ 0.8763
493 KKN 0.8763
494 1LQ 0.8762
495 N5J 0.8760
496 5RG 0.8760
497 JZ5 0.8759
498 7W4 0.8754
499 141 0.8754
500 I3A 0.8753
501 1SQ 0.8752
502 NOY 0.8751
503 LER 0.8749
504 8NY 0.8749
505 ISN 0.8748
506 LMR 0.8746
507 JBH 0.8745
508 0CU 0.8745
509 270 0.8745
510 BAE 0.8740
511 9TZ 0.8738
512 B53 0.8735
513 YH7 0.8734
514 CRN 0.8734
515 51F 0.8734
516 MR3 0.8730
517 AZG 0.8730
518 BSX 0.8729
519 6CS 0.8728
520 TZE 0.8721
521 5CL 0.8718
522 HH5 0.8717
523 3MA 0.8717
524 DCD 0.8717
525 TCZ 0.8716
526 QXW 0.8713
527 P92 0.8711
528 PRY 0.8710
529 BVG 0.8710
530 JZ6 0.8710
531 KYD 0.8709
532 XQG 0.8703
533 ABV 0.8702
534 ASP 0.8702
535 M1A 0.8701
536 4PW 0.8701
537 OHG 0.8701
538 IFL 0.8700
539 HSE 0.8694
540 LDU 0.8693
541 9X7 0.8693
542 MNM 0.8693
543 O7U 0.8691
544 KPL 0.8690
545 EDG 0.8690
546 AX7 0.8686
547 R2B 0.8678
548 LCN 0.8677
549 PXL 0.8676
550 FCB 0.8674
551 FA0 0.8673
552 DMD 0.8669
553 ES7 0.8666
554 KOJ 0.8656
555 54G 0.8651
556 4VP 0.8650
557 5WV 0.8642
558 GTQ 0.8641
559 5NU 0.8639
560 FUB 0.8635
561 TLA 0.8635
562 2MI 0.8631
563 5M0 0.8631
564 P2D 0.8630
565 KJY 0.8628
566 7VJ 0.8626
567 FBA 0.8620
568 LZM 0.8616
569 Q88 0.8615
570 42A 0.8612
571 IPZ 0.8610
572 ASO 0.8610
573 6F0 0.8607
574 6KX 0.8605
575 2ZV 0.8604
576 5CU 0.8604
577 DTU 0.8600
578 PHB 0.8600
579 M1E 0.8599
580 1P7 0.8599
581 ES0 0.8597
582 SX1 0.8595
583 67N 0.8594
584 4M0 0.8592
585 5AN 0.8590
586 ZZ3 0.8589
587 ZBT 0.8588
588 3HA 0.8587
589 5MK 0.8583
590 CWM 0.8573
591 MAN 0.8570
592 XQ0 0.8570
593 3ID 0.8567
594 DOB 0.8566
595 4JM 0.8565
596 DBH 0.8564
597 JBK 0.8554
598 ASN 0.8552
599 3F0 0.8544
600 5B1 0.8540
601 OAA 0.8537
602 BHA 0.8532
603 9MG 0.8521
604 HXX 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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