Receptor
PDB id Resolution Class Description Source Keywords
3ht6 1.59 Å EC: 3.2.1.17 2-METHYLPHENOL IN COMPLEX WITH T4 LYSOZYME L99A/M102Q ENTEROBACTERIA PHAGE T4 HYDROLASE GLYCOSIDASE BACTERIOLYTIC ENZYME ANTIMICROBIAL
Ref.: PREDICTING LIGAND BINDING AFFINITY WITH ALCHEMICAL ENERGY METHODS IN A POLAR MODEL BINDING SITE. J.MOL.BIOL. V. 394 747 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
JZ0 A:167;
Valid;
none;
Kd = 0.36 mM
108.138 C7 H8 O Cc1cc...
PO4 A:165;
A:166;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
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: JZ0; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 JZ0 1 1
2 CAQ 0.5 0.722222
3 MBD 0.444444 0.777778
4 JZ3 0.428571 0.777778
5 2MY 0.4 0.933333
Similar Ligands (3D)
Ligand no: 1; Ligand: JZ0; Similar ligands found: 623
No: Ligand Similarity coefficient
1 3ZQ 1.0282
2 40O 1.0000
3 92Z 1.0000
4 76X 1.0000
5 FP2 1.0000
6 1AN 1.0000
7 L89 1.0000
8 OXE 1.0000
9 93Q 1.0000
10 2AF 1.0000
11 938 1.0000
12 2CH 1.0000
13 HTS 0.9999
14 8LG 0.9990
15 BEW 0.9985
16 YAN 0.9940
17 6X8 0.9935
18 MB3 0.9796
19 KSW 0.9795
20 MMZ 0.9794
21 DTI 0.9769
22 0TR 0.9739
23 XYP 0.9732
24 HSL 0.9731
25 7CZ 0.9722
26 1PT 0.9712
27 285 0.9709
28 5UC 0.9700
29 URF 0.9692
30 DMI 0.9671
31 TDR 0.9670
32 TH0 0.9656
33 WBU 0.9653
34 H3M 0.9649
35 MCT 0.9641
36 MWM 0.9640
37 ICP 0.9639
38 4ZE 0.9634
39 PYD 0.9633
40 0R0 0.9629
41 NK 0.9626
42 A1U 0.9625
43 QOS 0.9625
44 XYD 0.9619
45 IPH 0.9617
46 R8A 0.9615
47 HVK 0.9609
48 XBZ 0.9606
49 CYT 0.9602
50 TM7 0.9601
51 RSF 0.9596
52 2AP 0.9592
53 4HO 0.9583
54 MBN 0.9581
55 LXC 0.9578
56 2AC 0.9577
57 TMT 0.9575
58 GXE 0.9574
59 URA 0.9573
60 3MC 0.9571
61 RCO 0.9570
62 JZ1 0.9569
63 TMZ 0.9564
64 9PO 0.9564
65 4AX 0.9560
66 FLM 0.9559
67 26D 0.9559
68 HRZ 0.9552
69 LGA 0.9549
70 LG3 0.9546
71 BR9 0.9544
72 HT4 0.9543
73 4XX 0.9542
74 MWJ 0.9542
75 WOT 0.9537
76 27Y 0.9535
77 MZG 0.9534
78 5MH 0.9533
79 4CL 0.9530
80 3CH 0.9530
81 2YU 0.9527
82 JZ2 0.9524
83 284 0.9522
84 4JJ 0.9518
85 1XX 0.9516
86 XYS 0.9511
87 4AP 0.9511
88 286 0.9510
89 3FA 0.9506
90 LG5 0.9499
91 DUC 0.9499
92 J1Z 0.9497
93 DXX 0.9496
94 5JC 0.9495
95 NEQ 0.9488
96 PYG 0.9488
97 8GF 0.9488
98 M3T 0.9486
99 CRS 0.9485
100 TTO 0.9484
101 AHR 0.9471
102 8CL 0.9467
103 2C9 0.9466
104 DEN 0.9465
105 A2Q 0.9464
106 Y8I 0.9464
107 TLD 0.9464
108 IUR 0.9461
109 FFP 0.9460
110 IDH 0.9457
111 GMN 0.9451
112 BVF 0.9446
113 64K 0.9442
114 0CT 0.9440
115 DGY 0.9430
116 FPY 0.9430
117 2CM 0.9430
118 PIH 0.9427
119 3AP 0.9426
120 CXL 0.9423
121 1MC 0.9420
122 0MK 0.9418
123 HPY 0.9416
124 DUB 0.9410
125 TM4 0.9410
126 IND 0.9406
127 GVH 0.9404
128 4JP 0.9404
129 3MH 0.9401
130 BZF 0.9400
131 V1L 0.9400
132 2IM 0.9397
133 HQE 0.9396
134 280 0.9391
135 2MH 0.9391
136 PCR 0.9384
137 PLQ 0.9382
138 FPN 0.9381
139 CYH 0.9381
140 3CE 0.9380
141 YTB 0.9378
142 IDM 0.9377
143 MPI 0.9370
144 0R1 0.9369
145 25R 0.9369
146 4CH 0.9368
147 YHO 0.9363
148 BZI 0.9362
149 RIP 0.9362
150 94N 0.9360
151 6MH 0.9359
152 HYN 0.9358
153 CYS 0.9357
154 HPA 0.9356
155 DA1 0.9353
156 9HX 0.9352
157 L60 0.9350
158 ADE 0.9348
159 4H2 0.9347
160 9DA 0.9343
161 CIG 0.9343
162 7HP 0.9341
163 LZ1 0.9331
164 ARA 0.9329
165 PXY 0.9329
166 1WG 0.9329
167 4DX 0.9328
168 CEJ 0.9328
169 3Z7 0.9327
170 BML 0.9326
171 150 0.9324
172 93B 0.9321
173 24T 0.9307
174 6MP 0.9306
175 FOA 0.9306
176 7WA 0.9303
177 LG4 0.9301
178 2KT 0.9298
179 ZZT 0.9295
180 MAK 0.9291
181 HHN 0.9290
182 BTE 0.9290
183 275 0.9289
184 PM6 0.9289
185 F05 0.9288
186 ES4 0.9284
187 OXM 0.9279
188 2OP 0.9278
189 SVN 0.9277
190 ICC 0.9275
191 HEW 0.9274
192 FUC 0.9274
193 HAI 0.9273
194 OXL 0.9273
195 ARB 0.9272
196 PYR 0.9272
197 HIU 0.9270
198 10L 0.9269
199 HGQ 0.9264
200 9EW 0.9257
201 7EX 0.9255
202 G6D 0.9255
203 HLR 0.9252
204 HMH 0.9252
205 F4Z 0.9250
206 SYN 0.9247
207 2CQ 0.9246
208 23A 0.9244
209 0RW 0.9244
210 FYU 0.9243
211 BP1 0.9242
212 265 0.9242
213 LAC 0.9242
214 OXD 0.9240
215 HGY 0.9239
216 B3R 0.9236
217 PYC 0.9236
218 2MP 0.9234
219 2DR 0.9233
220 SAL 0.9232
221 25W 0.9232
222 AZF 0.9230
223 34A 0.9229
224 DMG 0.9224
225 TC7 0.9224
226 6M4 0.9223
227 4JN 0.9220
228 FUL 0.9220
229 DAL 0.9220
230 4ZC 0.9219
231 MLT 0.9216
232 WDL 0.9211
233 SWD 0.9211
234 HBX 0.9210
235 XIX 0.9210
236 OXQ 0.9209
237 GBD 0.9207
238 AX2 0.9207
239 6HQ 0.9201
240 NIS 0.9200
241 MLA 0.9198
242 PRO 0.9197
243 13X 0.9195
244 282 0.9194
245 SER 0.9193
246 DFU 0.9193
247 HGW 0.9190
248 DSN 0.9188
249 HHQ 0.9185
250 45C 0.9184
251 SEJ 0.9181
252 DAB 0.9175
253 6UA 0.9171
254 BNZ 0.9167
255 43M 0.9166
256 0PY 0.9166
257 1AC 0.9166
258 KG7 0.9165
259 IOL 0.9164
260 ALA 0.9162
261 BR8 0.9161
262 B20 0.9160
263 260 0.9159
264 ECE 0.9159
265 P3K 0.9158
266 C5J 0.9155
267 4JO 0.9151
268 4JU 0.9151
269 XXR 0.9150
270 BEZ 0.9150
271 NBZ 0.9150
272 3AY 0.9147
273 5AN 0.9145
274 TZC 0.9145
275 2PC 0.9142
276 MLI 0.9141
277 JBE 0.9140
278 3XX 0.9139
279 6M9 0.9138
280 JBN 0.9135
281 3PY 0.9135
282 JAB 0.9132
283 ABN 0.9132
284 5ZE 0.9127
285 JZ9 0.9127
286 4HS 0.9126
287 NBE 0.9126
288 PHZ 0.9125
289 HMU 0.9120
290 T6C 0.9120
291 GAG 0.9119
292 GLC 0.9119
293 NSP 0.9117
294 2ZX 0.9117
295 ALO 0.9115
296 BE2 0.9115
297 3MT 0.9110
298 RIB 0.9110
299 E60 0.9107
300 ABE 0.9107
301 NPY 0.9106
302 QUZ 0.9105
303 PYJ 0.9103
304 VNJ 0.9102
305 TP5 0.9099
306 OXZ 0.9098
307 HY3 0.9096
308 L3Q 0.9094
309 1DW 0.9092
310 P1R 0.9092
311 1MR 0.9092
312 NCA 0.9089
313 PYM 0.9084
314 278 0.9081
315 25T 0.9079
316 8H8 0.9079
317 APY 0.9077
318 BAQ 0.9076
319 9TY 0.9076
320 GOO 0.9075
321 YCP 0.9072
322 AMT 0.9067
323 6AI 0.9064
324 BEN 0.9064
325 BUO 0.9062
326 35C 0.9060
327 IT2 0.9060
328 273 0.9060
329 47J 0.9059
330 M2H 0.9058
331 FUF 0.9058
332 DFB 0.9054
333 GOL 0.9053
334 2RA 0.9052
335 3TR 0.9050
336 ES6 0.9046
337 IP0 0.9041
338 4SV 0.9036
339 TH7 0.9035
340 DTL 0.9035
341 3SK 0.9035
342 MLM 0.9034
343 JFD 0.9033
344 4MZ 0.9032
345 SMV 0.9031
346 5Y9 0.9029
347 RP7 0.9026
348 9CL 0.9025
349 GBL 0.9023
350 FPK 0.9023
351 DCY 0.9021
352 7MH 0.9021
353 IFM 0.9020
354 1XN 0.9019
355 F5B 0.9018
356 FCA 0.9017
357 EXO 0.9014
358 NAK 0.9013
359 ERH 0.9012
360 BZX 0.9011
361 1AB 0.9010
362 B24 0.9010
363 TAR 0.9003
364 DBB 0.9001
365 A3B 0.9001
366 BAM 0.8998
367 VAL 0.8998
368 JIF 0.8995
369 MZ0 0.8995
370 2MZ 0.8991
371 6PC 0.8987
372 MZY 0.8987
373 1DH 0.8984
374 FPI 0.8983
375 ATQ 0.8980
376 JKE 0.8979
377 CIZ 0.8976
378 2CK 0.8975
379 1WD 0.8974
380 RAM 0.8972
381 HOW 0.8970
382 F81 0.8970
383 3U4 0.8969
384 5Q0 0.8964
385 60P 0.8962
386 4XR 0.8958
387 KIV 0.8953
388 2AI 0.8950
389 NVI 0.8948
390 TFB 0.8946
391 PY7 0.8946
392 ADZ 0.8946
393 23W 0.8945
394 NOJ 0.8943
395 5KX 0.8942
396 HBA 0.8941
397 261 0.8939
398 TBP 0.8938
399 PZA 0.8937
400 12M 0.8937
401 5H1 0.8935
402 PYF 0.8933
403 1NP 0.8931
404 DPR 0.8930
405 24B 0.8930
406 NIO 0.8930
407 5SG 0.8929
408 HQY 0.8926
409 QSC 0.8926
410 C21 0.8925
411 ADK 0.8923
412 MR3 0.8923
413 7B4 0.8921
414 THR 0.8918
415 9DG 0.8917
416 GUN 0.8915
417 VGL 0.8915
418 2XX 0.8914
419 FP1 0.8913
420 LMR 0.8912
421 FLA 0.8912
422 BOA 0.8912
423 AZA 0.8912
424 NTN 0.8911
425 24W 0.8911
426 O72 0.8908
427 Z6J 0.8906
428 1MZ 0.8906
429 H76 0.8906
430 EDG 0.8905
431 6AP 0.8905
432 A2F 0.8901
433 5MP 0.8901
434 IFL 0.8901
435 PAF 0.8900
436 F60 0.8898
437 ASP 0.8897
438 M58 0.8896
439 5IQ 0.8896
440 P2D 0.8895
441 4YS 0.8895
442 290 0.8894
443 R2B 0.8891
444 GRE 0.8891
445 3MA 0.8887
446 ES1 0.8886
447 7HQ 0.8885
448 2K4 0.8884
449 JPZ 0.8884
450 1XM 0.8883
451 MSN 0.8882
452 ES3 0.8880
453 HUI 0.8880
454 RNS 0.8880
455 IGA 0.8879
456 7WV 0.8878
457 FUB 0.8878
458 1LM 0.8874
459 XAN 0.8873
460 6GU 0.8869
461 LER 0.8866
462 I3A 0.8866
463 1LN 0.8866
464 N5J 0.8865
465 3DO 0.8865
466 JBH 0.8864
467 5AC 0.8863
468 1LQ 0.8862
469 6F0 0.8860
470 1SQ 0.8859
471 ALQ 0.8859
472 G2F 0.8858
473 PRS 0.8857
474 AMC 0.8855
475 TCZ 0.8854
476 2LP 0.8854
477 H4N 0.8852
478 JAE 0.8850
479 1DU 0.8849
480 YH7 0.8848
481 AZG 0.8844
482 4PW 0.8843
483 7W4 0.8842
484 BHO 0.8842
485 B53 0.8842
486 JZ4 0.8841
487 PBC 0.8838
488 ES9 0.8833
489 M1A 0.8831
490 141 0.8831
491 UNU 0.8831
492 4VP 0.8829
493 PHB 0.8828
494 DX4 0.8828
495 KKN 0.8825
496 HLT 0.8825
497 C2A 0.8824
498 KYD 0.8818
499 EQT 0.8818
500 ISN 0.8817
501 CRN 0.8816
502 KPL 0.8814
503 11S 0.8812
504 XM0 0.8811
505 XQG 0.8809
506 ABA 0.8804
507 HH5 0.8803
508 5MB 0.8803
509 1CB 0.8800
510 5MI 0.8799
511 14O 0.8796
512 KOJ 0.8796
513 MFB 0.8795
514 ITN 0.8795
515 BAE 0.8795
516 P92 0.8794
517 5NU 0.8793
518 FK1 0.8793
519 GIO 0.8791
520 TLA 0.8788
521 MRY 0.8787
522 HBS 0.8785
523 H8N 0.8784
524 8NY 0.8782
525 5RG 0.8782
526 AKB 0.8781
527 AAE 0.8781
528 O7U 0.8780
529 ES7 0.8777
530 BSX 0.8773
531 FCB 0.8764
532 6CS 0.8763
533 RM4 0.8761
534 5WV 0.8760
535 4JL 0.8760
536 6M1 0.8759
537 LZM 0.8758
538 LCN 0.8757
539 MZW 0.8754
540 82I 0.8753
541 LDU 0.8752
542 67N 0.8750
543 HX3 0.8746
544 MNM 0.8744
545 PRY 0.8740
546 BYZ 0.8740
547 Q88 0.8739
548 5M0 0.8738
549 54G 0.8733
550 NOY 0.8732
551 URQ 0.8730
552 AC0 0.8730
553 GTQ 0.8729
554 FBA 0.8726
555 CWM 0.8721
556 BVG 0.8720
557 ABV 0.8720
558 ES0 0.8720
559 JZ6 0.8716
560 ASN 0.8716
561 XQ0 0.8715
562 5CU 0.8715
563 S76 0.8715
564 SX1 0.8712
565 BVC 0.8710
566 PYZ 0.8710
567 2ZV 0.8705
568 HH8 0.8705
569 AX7 0.8698
570 C2B 0.8698
571 OHG 0.8696
572 2MI 0.8694
573 51F 0.8694
574 32O 0.8692
575 5MK 0.8691
576 270 0.8689
577 JBK 0.8689
578 PAV 0.8687
579 4XH 0.8682
580 MAN 0.8682
581 FA0 0.8676
582 1P7 0.8674
583 5B1 0.8664
584 OAA 0.8662
585 DBH 0.8658
586 3HA 0.8657
587 DOB 0.8652
588 9TZ 0.8651
589 ASO 0.8648
590 4M0 0.8648
591 JZ5 0.8647
592 IQ0 0.8641
593 4JM 0.8638
594 TZE 0.8634
595 BHA 0.8631
596 3ID 0.8630
597 3M0 0.8630
598 2EZ 0.8627
599 192 0.8623
600 SS2 0.8622
601 5HN 0.8619
602 HFB 0.8616
603 HVQ 0.8615
604 IPB 0.8611
605 39A 0.8602
606 M1E 0.8598
607 6SP 0.8595
608 3F0 0.8589
609 T2C 0.8589
610 R8S 0.8585
611 3HB 0.8584
612 IPZ 0.8580
613 GAB 0.8579
614 9MG 0.8574
615 3WA 0.8572
616 JBQ 0.8570
617 G5V 0.8564
618 14J 0.8558
619 V55 0.8552
620 SHG 0.8552
621 BCP 0.8540
622 1DQ 0.8531
623 BBF 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback