Receptor
PDB id Resolution Class Description Source Keywords
3HUK 1.29 Å EC: 3.2.1.17 BENZYLACETATE 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
BME A:167;
A:168;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S C(CS)...
J0Z A:166;
Valid;
none;
Kd = 0.35 mM
150.174 C9 H10 O2 CC(=O...
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: J0Z; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 J0Z 1 1
2 BZM 0.525 0.705882
Similar Ligands (3D)
Ligand no: 1; Ligand: J0Z; Similar ligands found: 444
No: Ligand Similarity coefficient
1 FK8 0.9905
2 XIZ 0.9851
3 HCI 0.9827
4 PAC 0.9737
5 PO6 0.9721
6 PPY 0.9686
7 BNF 0.9662
8 AKG 0.9619
9 3HP 0.9608
10 4HP 0.9578
11 GRO 0.9577
12 URO 0.9546
13 PRA 0.9539
14 PBA 0.9537
15 K7M 0.9532
16 PHE 0.9531
17 HC4 0.9530
18 NFA 0.9525
19 6FZ 0.9521
20 9RW 0.9513
21 R9M 0.9496
22 ICB 0.9487
23 P80 0.9485
24 N4B 0.9478
25 GLU 0.9474
26 OGA 0.9474
27 SMN 0.9458
28 N9J 0.9458
29 F06 0.9454
30 QY9 0.9453
31 M6H 0.9443
32 MES 0.9433
33 2IT 0.9427
34 CXP 0.9421
35 LT1 0.9420
36 DHY 0.9417
37 Q9Z 0.9416
38 HIS 0.9407
39 URS 0.9402
40 2HG 0.9401
41 HF2 0.9398
42 LSQ 0.9397
43 3YP 0.9397
44 B85 0.9396
45 NYL 0.9383
46 MNN 0.9381
47 1BN 0.9380
48 GJZ 0.9374
49 S8V 0.9371
50 PMF 0.9368
51 HPS 0.9353
52 MUC 0.9353
53 HFA 0.9352
54 264 0.9348
55 LNR 0.9343
56 PBN 0.9340
57 HHH 0.9339
58 PPT 0.9338
59 SYC 0.9338
60 B40 0.9334
61 DPN 0.9330
62 F90 0.9327
63 RMN 0.9326
64 HHI 0.9320
65 258 0.9317
66 DHC 0.9312
67 7OD 0.9311
68 3H2 0.9308
69 UN1 0.9307
70 YIE 0.9300
71 OHP 0.9292
72 TZM 0.9289
73 PEA 0.9285
74 LVD 0.9284
75 AEG 0.9283
76 M45 0.9283
77 R2P 0.9281
78 268 0.9280
79 M3H 0.9280
80 HY1 0.9277
81 P7Y 0.9276
82 PEL 0.9275
83 P58 0.9273
84 APG 0.9271
85 CFI 0.9263
86 4ZD 0.9262
87 8OZ 0.9259
88 DGL 0.9259
89 RBJ 0.9254
90 GLN 0.9252
91 PH3 0.9249
92 1L5 0.9248
93 RLG 0.9248
94 OOG 0.9247
95 TYL 0.9246
96 263 0.9245
97 3HG 0.9236
98 AEF 0.9233
99 SPA 0.9232
100 ENO 0.9232
101 DHI 0.9228
102 AHC 0.9226
103 ONL 0.9221
104 Q03 0.9217
105 HXY 0.9216
106 ZGL 0.9216
107 TPA 0.9213
108 MXN 0.9209
109 4PN 0.9208
110 56D 0.9207
111 HPP 0.9206
112 HL4 0.9202
113 TYE 0.9202
114 TYR 0.9198
115 S2G 0.9198
116 I4B 0.9197
117 YPN 0.9197
118 IZC 0.9194
119 S2P 0.9187
120 M74 0.9184
121 1X4 0.9183
122 3QM 0.9182
123 GUA 0.9182
124 4FA 0.9180
125 ISA 0.9174
126 61M 0.9174
127 HSO 0.9173
128 7BC 0.9172
129 CLT 0.9169
130 4BF 0.9168
131 PFF 0.9165
132 BPW 0.9161
133 271 0.9153
134 A3M 0.9152
135 GLL 0.9151
136 FEH 0.9147
137 3C4 0.9146
138 B3U 0.9142
139 HSX 0.9142
140 EN1 0.9141
141 HIC 0.9140
142 ORN 0.9139
143 49F 0.9137
144 2HC 0.9134
145 92K 0.9133
146 173 0.9128
147 LDP 0.9127
148 DTY 0.9127
149 DGN 0.9123
150 KTA 0.9121
151 OMD 0.9119
152 IAC 0.9117
153 GGL 0.9115
154 YRL 0.9103
155 M5E 0.9102
156 11C 0.9099
157 0JD 0.9096
158 QMP 0.9095
159 SHI 0.9093
160 RP3 0.9091
161 TIH 0.9090
162 S24 0.9086
163 BHO 0.9084
164 S0W 0.9067
165 LYS 0.9063
166 URP 0.9061
167 CEE 0.9061
168 SEP 0.9060
169 ALE 0.9055
170 GWM 0.9053
171 13P 0.9053
172 XQI 0.9052
173 4SX 0.9048
174 CFA 0.9047
175 AMQ 0.9046
176 3CR 0.9043
177 8GL 0.9041
178 PHI 0.9039
179 R9S 0.9038
180 4TB 0.9036
181 3PG 0.9035
182 IOS 0.9034
183 ONH 0.9029
184 N2Y 0.9029
185 SSB 0.9028
186 TZP 0.9023
187 PZI 0.9015
188 YOF 0.9015
189 OEG 0.9014
190 AG2 0.9012
191 TLA 0.9012
192 2BX 0.9010
193 14W 0.9008
194 LPK 0.9005
195 SAF 0.9004
196 YF3 0.9003
197 0L1 0.8996
198 Q02 0.8995
199 HJH 0.8993
200 9ON 0.8992
201 23J 0.8990
202 GCO 0.8989
203 MMS 0.8989
204 TOH 0.8988
205 SD4 0.8987
206 CLU 0.8982
207 TZL 0.8981
208 XI7 0.8978
209 PHU 0.8977
210 RAT 0.8977
211 MET 0.8975
212 DAH 0.8969
213 KMH 0.8962
214 SOL 0.8962
215 6JN 0.8960
216 SYM 0.8958
217 MP5 0.8958
218 3GZ 0.8957
219 S7A 0.8957
220 9J3 0.8956
221 BHH 0.8956
222 HG3 0.8956
223 QBM 0.8953
224 GNW 0.8951
225 NCT 0.8948
226 T9G 0.8948
227 MQB 0.8948
228 CXF 0.8948
229 4VY 0.8948
230 41K 0.8948
231 OKG 0.8947
232 SME 0.8946
233 33S 0.8946
234 RSO 0.8944
235 E4P 0.8944
236 XBT 0.8944
237 PGH 0.8942
238 QUS 0.8940
239 JFM 0.8938
240 6Q3 0.8934
241 DI6 0.8933
242 3QO 0.8931
243 GLR 0.8931
244 NFM 0.8930
245 BRH 0.8929
246 Z70 0.8926
247 XM0 0.8926
248 2FT 0.8924
249 TMG 0.8924
250 2LP 0.8923
251 GPF 0.8917
252 DAL DAL 0.8913
253 DYT 0.8911
254 7N0 0.8910
255 ZBT 0.8907
256 YIP 0.8906
257 42J 0.8905
258 HPV 0.8905
259 KYN 0.8904
260 3S5 0.8901
261 AHN 0.8900
262 1LN 0.8898
263 HSM 0.8898
264 TSS 0.8897
265 GPJ 0.8895
266 ABF 0.8893
267 I2E 0.8893
268 15N 0.8892
269 F52 0.8891
270 DS0 0.8889
271 4LR 0.8889
272 A29 0.8889
273 KDG 0.8888
274 DEZ 0.8887
275 MTL 0.8886
276 8U3 0.8885
277 PEP 0.8884
278 SYG 0.8880
279 HQ9 0.8879
280 54F 0.8878
281 HGA 0.8878
282 JZ7 0.8878
283 9BF 0.8877
284 4FP 0.8871
285 DXG 0.8870
286 OTR 0.8870
287 ASC 0.8869
288 LL2 0.8869
289 HA5 0.8869
290 MZT 0.8869
291 2PG 0.8868
292 C5A 0.8868
293 BSX 0.8867
294 IYR 0.8865
295 3LR 0.8865
296 152 0.8865
297 HWD 0.8862
298 LNO 0.8860
299 G3P 0.8857
300 K6H 0.8848
301 RNS 0.8847
302 MLT 0.8847
303 8XL 0.8843
304 XYH 0.8842
305 AT3 0.8842
306 EDR 0.8841
307 JZ4 0.8840
308 5XB 0.8838
309 4RW 0.8838
310 OHJ 0.8837
311 J4K 0.8835
312 2JJ 0.8834
313 APS 0.8832
314 MAH 0.8829
315 LUQ 0.8827
316 650 0.8825
317 F9P 0.8825
318 2CL 0.8825
319 JFJ 0.8824
320 8EW 0.8823
321 BCU 0.8823
322 AL0 0.8820
323 BZQ 0.8819
324 DIR 0.8817
325 261 0.8815
326 SIN 0.8815
327 5OY 0.8814
328 RNT 0.8812
329 FUD 0.8811
330 1SV 0.8810
331 PJL 0.8807
332 F98 0.8806
333 YTX 0.8806
334 CS2 0.8804
335 0VT 0.8803
336 NVU 0.8802
337 0LH 0.8802
338 LMR 0.8802
339 7UC 0.8801
340 AOS 0.8801
341 R9J 0.8800
342 GZL 0.8799
343 6J5 0.8798
344 RP5 0.8798
345 1PS 0.8797
346 DZA 0.8793
347 PSJ 0.8788
348 CIR 0.8787
349 5WZ 0.8785
350 9GB 0.8785
351 IVL 0.8784
352 HX8 0.8784
353 PRY 0.8784
354 AS3 0.8784
355 7WG 0.8783
356 PLR 0.8779
357 REL 0.8777
358 QH3 0.8776
359 9SE 0.8774
360 HMS 0.8774
361 GRF 0.8774
362 OSE 0.8773
363 4XV 0.8767
364 DER 0.8765
365 PCS 0.8759
366 9VQ 0.8759
367 GP9 0.8757
368 IOP 0.8754
369 TSR 0.8752
370 EV0 0.8751
371 HNK 0.8750
372 CHH 0.8749
373 5LD 0.8748
374 129 0.8742
375 RTK 0.8742
376 PC 0.8742
377 9W5 0.8738
378 LYL 0.8737
379 IP8 0.8736
380 3AL 0.8734
381 HDH 0.8730
382 B2J 0.8726
383 MEQ 0.8725
384 KPA 0.8721
385 TZE 0.8711
386 2AL 0.8709
387 SSC 0.8706
388 SDD 0.8703
389 NM2 0.8701
390 HL5 0.8692
391 4JT 0.8691
392 2LT 0.8688
393 KPC 0.8688
394 1GP 0.8687
395 XUL 0.8686
396 DLT 0.8681
397 6L6 0.8680
398 STT 0.8680
399 XRS 0.8679
400 40F 0.8676
401 FWD 0.8674
402 ACA 0.8674
403 9RH 0.8674
404 TRP 0.8661
405 GVM 0.8661
406 X1P 0.8659
407 B41 0.8657
408 GO8 0.8657
409 NM3 0.8650
410 36M 0.8649
411 PPR 0.8647
412 VKC 0.8645
413 Q04 0.8645
414 M72 0.8637
415 3VW 0.8633
416 SR1 0.8628
417 7Q1 0.8625
418 NIZ 0.8620
419 FHC 0.8617
420 HNM 0.8617
421 BTM 0.8616
422 BNS 0.8615
423 TL6 0.8606
424 ISD 0.8597
425 CWD 0.8596
426 JF1 0.8593
427 0A1 0.8586
428 GAE 0.8586
429 ISZ 0.8586
430 CUW 0.8579
431 HYA 0.8574
432 FBJ 0.8573
433 TAG 0.8571
434 BWD 0.8569
435 E0O 0.8569
436 1SS 0.8568
437 UA5 0.8568
438 AEH 0.8564
439 FBM 0.8560
440 IWD 0.8554
441 11X 0.8554
442 AAN 0.8545
443 O45 0.8544
444 I38 0.8534
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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