Receptor
PDB id Resolution Class Description Source Keywords
3HTG 1.26 Å EC: 3.2.1.17 2-ETHOXY-3,4-DIHYDRO-2H-PYRAN IN COMPLEX WITH T4 LYSOZYME L99A/M102Q ENTEROBACTERIA PHAGE T4 HYDROLASEGLYCOSIDASE BACTERIOLYTIC ENZYME ANTIMICROBIAL
Ref.: PREDICTING LIGAND BINDING AFFINITY WITH ALCHEMICAL FREE 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
BME A:166;
 Invalid;
 none;
 submit data
78.133 C2 H6 O S C(CS)...
JZ7 A:167;
 Valid;
 none;
 submit data
128.169 C7 H12 O2 CCO[C...
PO4 A:165;
 Invalid;
 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: JZ7; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 JZ7 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: JZ7; Similar ligands found: 702
No: Ligand Similarity coefficient
1 6PC 1.0000
2 NCA 1.0000
3 BEN 1.0000
4 NIO 1.0000
5 BEZ 1.0000
6 UNU 0.9992
7 BAM 0.9968
8 FAN 0.9966
9 NBZ 0.9944
10 PZA 0.9938
11 271 0.9920
12 HY1 0.9900
13 SYN 0.9900
14 QSC 0.9896
15 JZ5 0.9892
16 NTN 0.9890
17 PBC 0.9880
18 PEA 0.9830
19 ABN 0.9827
20 PEL 0.9821
21 HBX 0.9808
22 SS2 0.9790
23 HSM 0.9785
24 9CL 0.9782
25 1DJ 0.9778
26 PYJ 0.9759
27 MNN 0.9743
28 JBN 0.9727
29 261 0.9717
30 FP1 0.9717
31 HBA 0.9709
32 2PC 0.9707
33 IDM 0.9703
34 NBE 0.9702
35 1MR 0.9694
36 PHU 0.9694
37 YCP 0.9675
38 CEE 0.9667
39 SMV 0.9666
40 GAB 0.9665
41 CXF 0.9663
42 3HB 0.9657
43 NPO 0.9652
44 CFI 0.9649
45 BHO 0.9647
46 OVV 0.9646
47 ISZ 0.9645
48 PAB 0.9643
49 PHB 0.9642
50 SAL 0.9641
51 282 0.9641
52 APY 0.9640
53 NIZ 0.9639
54 OAA 0.9635
55 JZ4 0.9633
56 4VP 0.9632
57 BE2 0.9628
58 TZC 0.9628
59 BNS 0.9622
60 B24 0.9613
61 2LP 0.9609
62 AMC 0.9607
63 YRL 0.9606
64 53C 0.9589
65 3NT 0.9589
66 VGL 0.9588
67 AC6 0.9584
68 JKE 0.9579
69 FOA 0.9572
70 SS1 0.9568
71 P72 0.9561
72 FEH 0.9561
73 ES6 0.9560
74 RSO 0.9556
75 OK7 0.9556
76 Z82 0.9552
77 KOJ 0.9548
78 258 0.9547
79 BSX 0.9545
80 4MA 0.9545
81 PRO 0.9543
82 1PT 0.9543
83 NVI 0.9539
84 QY9 0.9539
85 R1X 0.9533
86 PBZ 0.9530
87 PYC 0.9529
88 BNF 0.9529
89 264 0.9522
90 6M4 0.9522
91 1Y6 0.9516
92 4FA 0.9515
93 GAG 0.9513
94 PRI 0.9511
95 MXN 0.9509
96 3U4 0.9509
97 JZ3 0.9505
98 C21 0.9501
99 TP5 0.9495
100 PMB 0.9491
101 1LN 0.9490
102 2CK 0.9490
103 BZX 0.9484
104 I1E 0.9483
105 FPI 0.9482
106 MRZ 0.9481
107 BML 0.9481
108 PAC 0.9480
109 TZE 0.9480
110 BP9 0.9479
111 HVQ 0.9468
112 GJZ 0.9466
113 3BZ 0.9462
114 717 0.9460
115 PCA 0.9456
116 PZI 0.9455
117 NYL 0.9455
118 268 0.9454
119 1DU 0.9451
120 3AB 0.9449
121 LDP 0.9448
122 PRY 0.9441
123 4NC 0.9438
124 LT1 0.9436
125 DBH 0.9435
126 PRA 0.9430
127 XM0 0.9430
128 3HA 0.9426
129 F9P 0.9422
130 RBJ 0.9416
131 UGC 0.9415
132 AEF 0.9414
133 9X7 0.9414
134 NK 0.9413
135 WBU 0.9408
136 BVG 0.9407
137 URF 0.9406
138 CRN 0.9405
139 7WG 0.9404
140 0R0 0.9402
141 IT2 0.9400
142 ORN 0.9399
143 J9T 0.9397
144 TFB 0.9397
145 N4B 0.9395
146 IZC 0.9395
147 R2B 0.9392
148 4JL 0.9391
149 MLT 0.9388
150 HBD 0.9385
151 URS 0.9384
152 3M0 0.9384
153 DHB 0.9383
154 OHG 0.9381
155 FB2 0.9378
156 M6W 0.9375
157 NVA 0.9375
158 51F 0.9372
159 1AB 0.9372
160 C2B 0.9370
161 SW7 0.9362
162 TYL 0.9361
163 3SK 0.9358
164 MZW 0.9357
165 60P 0.9355
166 273 0.9355
167 XBT 0.9351
168 JZ9 0.9350
169 TZL 0.9347
170 COI 0.9347
171 4CS 0.9346
172 ASP 0.9346
173 TH7 0.9343
174 ASN 0.9342
175 AHR 0.9341
176 MZ0 0.9340
177 4CH 0.9338
178 FBM 0.9337
179 FQI 0.9337
180 TAR 0.9328
181 3F0 0.9327
182 MAE 0.9327
183 IMR 0.9327
184 AC0 0.9323
185 MUC 0.9322
186 T9G 0.9321
187 FBJ 0.9319
188 HY3 0.9318
189 C2A 0.9318
190 54D 0.9316
191 M58 0.9313
192 HCS 0.9311
193 LMR 0.9311
194 7N0 0.9310
195 TLA 0.9310
196 FBA 0.9310
197 I4B 0.9310
198 OGA 0.9307
199 KMT 0.9300
200 BVC 0.9297
201 23W 0.9297
202 3XX 0.9297
203 FB1 0.9297
204 1DQ 0.9296
205 JFJ 0.9295
206 R9S 0.9294
207 PY7 0.9293
208 49F 0.9292
209 ZBT 0.9291
210 PYF 0.9287
211 HHA 0.9286
212 5CU 0.9283
213 VNJ 0.9282
214 SHA 0.9280
215 FBV 0.9274
216 UY7 0.9274
217 DOB 0.9273
218 R8A 0.9268
219 3OC 0.9267
220 DPR 0.9267
221 H8N 0.9266
222 JZ1 0.9264
223 HMH 0.9264
224 TPA 0.9263
225 1WD 0.9261
226 MLA 0.9261
227 FA0 0.9261
228 8GC 0.9258
229 M4T 0.9256
230 IFM 0.9254
231 HSE 0.9254
232 69O 0.9254
233 2EZ 0.9252
234 LDU 0.9252
235 NMJ 0.9251
236 SMN 0.9244
237 069 0.9243
238 GIF 0.9243
239 SYG 0.9242
240 AX7 0.9242
241 BE7 0.9241
242 HC4 0.9239
243 AGK 0.9237
244 ABV 0.9236
245 FK8 0.9234
246 MLI 0.9234
247 9YL 0.9233
248 P92 0.9226
249 173 0.9226
250 OXZ 0.9226
251 286 0.9223
252 PRS 0.9223
253 TSU 0.9221
254 RIB 0.9221
255 HSO 0.9216
256 GLU 0.9214
257 2AL 0.9214
258 MET 0.9213
259 CSS 0.9210
260 9RW 0.9210
261 4SV 0.9207
262 8OZ 0.9206
263 4HP 0.9205
264 4M0 0.9203
265 GLL 0.9203
266 DHS 0.9201
267 40E 0.9200
268 IPH 0.9198
269 URA 0.9189
270 EDG 0.9183
271 DFB 0.9182
272 XCZ 0.9182
273 DEN 0.9181
274 8EZ 0.9181
275 5AC 0.9180
276 4XR 0.9178
277 IP0 0.9177
278 AKG 0.9174
279 AC5 0.9172
280 2CO 0.9171
281 SAN 0.9168
282 ABU 0.9168
283 DHR 0.9167
284 TEO 0.9166
285 PHE 0.9159
286 HZP 0.9159
287 PKU 0.9157
288 IQ0 0.9157
289 6F0 0.9157
290 HCI 0.9156
291 FUM 0.9156
292 6M1 0.9155
293 SR1 0.9155
294 EHM 0.9155
295 SRT 0.9155
296 LYL 0.9153
297 GRE 0.9151
298 SIN 0.9151
299 RHU 0.9150
300 HIS 0.9147
301 1DV 0.9146
302 2MI 0.9138
303 IOM 0.9138
304 4JM 0.9135
305 CRS 0.9135
306 GOJ 0.9135
307 DGL 0.9134
308 42J 0.9134
309 278 0.9134
310 AZF 0.9133
311 270 0.9131
312 K5W 0.9130
313 51R 0.9129
314 ORO 0.9128
315 GLC 0.9124
316 AAE 0.9124
317 7WV 0.9123
318 NOJ 0.9118
319 KYD 0.9116
320 VAH 0.9113
321 A09 0.9113
322 HDA 0.9112
323 RSF 0.9112
324 1P3 0.9111
325 XIZ 0.9110
326 OTR 0.9109
327 FCR 0.9107
328 LEU 0.9106
329 MR1 0.9106
330 PO6 0.9105
331 HDH 0.9104
332 GRO 0.9100
333 DAS 0.9100
334 HYP 0.9097
335 C5J 0.9097
336 BHA 0.9096
337 RB5 0.9096
338 AEG 0.9095
339 GUA 0.9095
340 24B 0.9094
341 FPY 0.9093
342 7A8 0.9091
343 IND 0.9081
344 IHG 0.9080
345 HPS 0.9079
346 ILE 0.9077
347 G4D 0.9073
348 2KT 0.9072
349 ICB 0.9071
350 RNS 0.9071
351 ITN 0.9071
352 KIV 0.9069
353 SPV 0.9068
354 BZI 0.9067
355 AS3 0.9065
356 2XX 0.9064
357 DGJ 0.9061
358 BZF 0.9059
359 SNE 0.9058
360 GLN 0.9058
361 NLE 0.9057
362 RMN 0.9053
363 SSB 0.9052
364 T2C 0.9050
365 HIO 0.9049
366 THE 0.9047
367 LZ1 0.9046
368 265 0.9046
369 4JU 0.9039
370 MED 0.9039
371 7MU 0.9038
372 263 0.9035
373 DTL 0.9035
374 VKC 0.9034
375 PEP 0.9033
376 5HN 0.9031
377 IF7 0.9030
378 LEA 0.9026
379 1SA 0.9026
380 LCN 0.9026
381 QMP 0.9023
382 0CT 0.9022
383 OHP 0.9021
384 HPY 0.9019
385 OXQ 0.9018
386 3V4 0.9017
387 G2F 0.9016
388 DAB 0.9013
389 FA1 0.9011
390 J1Z 0.9011
391 SSN 0.9010
392 DGN 0.9010
393 GYE 0.9009
394 3PY 0.9009
395 URO 0.9007
396 280 0.9006
397 PMF 0.9005
398 NMG 0.9004
399 2A7 0.9004
400 Z6J 0.9003
401 JYD 0.9003
402 3QM 0.9002
403 B85 0.9001
404 HMU 0.8999
405 2MH 0.8999
406 4J8 0.8997
407 3HP 0.8997
408 GVH 0.8996
409 KP6 0.8995
410 MPI 0.8994
411 2IM 0.8992
412 XUL 0.8992
413 EV0 0.8991
414 5HY 0.8989
415 M3H 0.8987
416 2HG 0.8984
417 3C4 0.8983
418 LNR 0.8983
419 5FX 0.8983
420 MRY 0.8981
421 45L 0.8977
422 0R1 0.8977
423 HAI 0.8977
424 DOR 0.8975
425 ZZT 0.8975
426 3SL 0.8974
427 DMJ 0.8970
428 FBW 0.8964
429 SER 0.8963
430 FBS 0.8963
431 2AS 0.8963
432 AAS 0.8962
433 HX2 0.8962
434 RM1 0.8961
435 ROR 0.8960
436 6FZ 0.8960
437 93B 0.8960
438 F81 0.8960
439 ISD 0.8956
440 MEV 0.8954
441 2DR 0.8953
442 GGL 0.8951
443 CXL 0.8951
444 VAL 0.8951
445 98J 0.8950
446 KTA 0.8948
447 DS0 0.8946
448 2PG 0.8944
449 2CL 0.8943
450 SVD 0.8942
451 ZZ3 0.8939
452 AL0 0.8938
453 HTX 0.8936
454 NXA 0.8936
455 S2G 0.8935
456 ICC 0.8934
457 PBE 0.8933
458 JAB 0.8932
459 SYC 0.8931
460 CYH 0.8930
461 ALO 0.8929
462 FUB 0.8928
463 GBD 0.8926
464 2RH 0.8926
465 ASC 0.8925
466 LYS 0.8925
467 4RW 0.8924
468 NSP 0.8922
469 DTT 0.8921
470 RUU 0.8921
471 XYL 0.8921
472 ARW 0.8919
473 RIP 0.8919
474 RBL 0.8915
475 URP 0.8914
476 3AL 0.8913
477 5H1 0.8913
478 IXW 0.8909
479 APG 0.8909
480 CMS 0.8908
481 ECE 0.8908
482 CYS 0.8907
483 IPB 0.8905
484 284 0.8903
485 PBA 0.8903
486 HL5 0.8902
487 H3M 0.8902
488 92K 0.8902
489 PPR 0.8901
490 EKZ 0.8900
491 DYA 0.8899
492 YPN 0.8898
493 PZM 0.8897
494 MSE 0.8896
495 DAV 0.8896
496 1KA 0.8896
497 DMV 0.8896
498 SEP 0.8895
499 DHY 0.8895
500 BDP 0.8894
501 285 0.8894
502 CIZ 0.8893
503 OMD 0.8893
504 XYP 0.8891
505 RNT 0.8889
506 PAE 0.8888
507 AMS 0.8885
508 NEQ 0.8884
509 9ON 0.8879
510 J0Z 0.8878
511 MAN 0.8878
512 L60 0.8876
513 XLS 0.8876
514 6NA 0.8874
515 ASO 0.8870
516 GLY ALA 0.8869
517 URQ 0.8867
518 MNM 0.8866
519 A29 0.8864
520 MCT 0.8862
521 1MC 0.8861
522 S8V 0.8858
523 PAF 0.8858
524 QDK 0.8856
525 IFL 0.8855
526 TH0 0.8855
527 MZG 0.8854
528 4HS 0.8854
529 B2J 0.8853
530 2EH 0.8852
531 HGW 0.8850
532 269 0.8849
533 A2Q 0.8847
534 4NG 0.8846
535 S76 0.8846
536 23J 0.8845
537 NK2 0.8843
538 449 0.8841
539 4JJ 0.8840
540 SD4 0.8840
541 OEG 0.8840
542 ONL 0.8839
543 B40 0.8839
544 AHB 0.8838
545 R67 0.8838
546 PAH 0.8836
547 1SP 0.8836
548 34V 0.8834
549 4HO 0.8834
550 HE2 0.8833
551 BDF 0.8833
552 TAG 0.8832
553 260 0.8831
554 CP 0.8831
555 BGC 0.8829
556 SGL 0.8828
557 NOY 0.8826
558 PBN 0.8815
559 PIH 0.8814
560 0V5 0.8813
561 ONH 0.8813
562 SHO 0.8812
563 TDR 0.8811
564 MWM 0.8809
565 P7Y 0.8803
566 TSS 0.8801
567 MLE 0.8801
568 2IT 0.8801
569 H95 0.8798
570 BHH 0.8797
571 DTU 0.8795
572 HYA 0.8795
573 SHF 0.8795
574 GLY GLY 0.8794
575 H76 0.8792
576 LG4 0.8792
577 ICF 0.8790
578 4CL 0.8789
579 LRH 0.8787
580 1CO 0.8782
581 V1L 0.8779
582 2BX 0.8778
583 4ZE 0.8777
584 HHN 0.8777
585 BPW 0.8776
586 2YU 0.8775
587 FW5 0.8774
588 GXE 0.8773
589 HQ9 0.8772
590 PCR 0.8772
591 DUC 0.8771
592 2HC 0.8770
593 PLQ 0.8770
594 2TQ 0.8767
595 PEQ 0.8767
596 2FT 0.8765
597 XBZ 0.8764
598 O7U 0.8763
599 0OC 0.8762
600 EDR 0.8762
601 TTO 0.8758
602 4JN 0.8758
603 LER 0.8757
604 RCO 0.8755
605 SOE 0.8755
606 OKG 0.8755
607 CXP 0.8754
608 PXY 0.8754
609 23A 0.8751
610 HQE 0.8749
611 DCL 0.8747
612 13P 0.8742
613 MBN 0.8737
614 3CH 0.8734
615 XYD 0.8733
616 AFR 0.8732
617 47J 0.8731
618 25R 0.8730
619 32O 0.8729
620 8K2 0.8729
621 DA1 0.8727
622 A8C 0.8727
623 A1U 0.8725
624 NLP 0.8724
625 FPN 0.8723
626 SDD 0.8723
627 FE DB1 0.8720
628 PGA 0.8718
629 GZ3 0.8717
630 LNO 0.8716
631 FA3 0.8713
632 PPY 0.8713
633 G3P 0.8711
634 7C3 0.8710
635 4JP 0.8709
636 2AC 0.8706
637 ICP 0.8700
638 WOT 0.8700
639 ZXD 0.8693
640 SAF 0.8690
641 BVF 0.8690
642 SKJ 0.8689
643 PRZ 0.8689
644 K6H 0.8689
645 MD0 0.8689
646 2FY 0.8688
647 3AP 0.8686
648 82I 0.8685
649 8CL 0.8683
650 KMH 0.8683
651 2AP 0.8682
652 HHH 0.8678
653 UYA 0.8676
654 4MV 0.8675
655 SHI 0.8674
656 FRU 0.8673
657 RAT 0.8668
658 IT9 0.8667
659 8GL 0.8664
660 6LW 0.8663
661 BCU 0.8662
662 K6V 0.8658
663 H7Y 0.8658
664 4AP 0.8654
665 Q9Z 0.8652
666 NFM 0.8652
667 ACA 0.8651
668 JBE 0.8650
669 I2M 0.8646
670 DLY 0.8645
671 HRZ 0.8643
672 3HG 0.8642
673 BDR 0.8641
674 R2P 0.8636
675 3PG 0.8636
676 AG2 0.8633
677 1GP 0.8631
678 SME 0.8629
679 HL4 0.8619
680 HVK 0.8617
681 5XA 0.8617
682 9PO 0.8613
683 MEQ 0.8606
684 Q02 0.8606
685 G3H 0.8600
686 MPJ 0.8599
687 HPP 0.8597
688 HFA 0.8595
689 0VT 0.8589
690 DAL DAL 0.8583
691 DHI 0.8581
692 PSJ 0.8574
693 LGA 0.8572
694 9J3 0.8566
695 G2H 0.8560
696 XQG 0.8558
697 AHC 0.8554
698 AKB 0.8550
699 PPT 0.8543
700 A20 0.8540
701 XSP 0.8535
702 MAH 0.8515
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback