Receptor
PDB id Resolution Class Description Source Keywords
3DMZ 2 Å EC: 3.2.1.17 HEXAFLUOROBENZENE BINDING IN THE HYDROPHOBIC CAVITY OF T4 LYSOZYME L99A MUTANT BACTERIOPHAGE T4 T4 LYSOZYME HALOGEN BOND HYDROPHOBIC CAVITY HALOGENATED BENZENE ANTIMICROBIAL BACTERIOLYTIC ENZYME GLYCOSIDASE HYDROLASE
Ref.: HALOGENATED BENZENES BOUND WITHIN A NON-POLAR CAVITY IN T4 LYSOZYME PROVIDE EXAMPLES OF I...S AND I...SE HALOGEN-BONDING. J.MOL.BIOL. V. 385 595 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:903;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
HED A:904;
A:905;
 Invalid;
Invalid;
 none;
none;
 submit data
154.251 C4 H10 O2 S2 C(CSS...
HFB A:900;
 Valid;
 none;
 submit data
186.055 C6 F6 c1(c(...
PO4 A:901;
A:902;
 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: HFB; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 HFB 1 1
2 BBF 0.428571 0.923077
3 IBF 0.428571 0.923077
4 BCF 0.428571 0.923077
Similar Ligands (3D)
Ligand no: 1; Ligand: HFB; Similar ligands found: 650
No: Ligand Similarity coefficient
1 ISE 1.0000
2 DQN 0.9979
3 PCI 0.9947
4 INS 0.9941
5 PFB 0.9929
6 F3B 0.9879
7 G6D 0.9860
8 XYP 0.9781
9 XXR 0.9734
10 F5B 0.9721
11 G3F 0.9720
12 EXO 0.9691
13 GLC 0.9689
14 BGC 0.9687
15 LXC 0.9673
16 25W 0.9659
17 8S0 0.9627
18 GCS 0.9625
19 GRE 0.9618
20 6F0 0.9616
21 2ZV 0.9612
22 3WA 0.9606
23 3RK 0.9602
24 TEP 0.9594
25 JBQ 0.9592
26 39A 0.9586
27 XYS 0.9560
28 JUG 0.9535
29 FUL 0.9526
30 PBR 0.9513
31 GAL 0.9496
32 G1O 0.9491
33 CFF 0.9481
34 6M1 0.9479
35 12B 0.9475
36 G5V 0.9468
37 RPQ 0.9462
38 KJY 0.9450
39 I1N 0.9449
40 5CL 0.9430
41 PYQ 0.9403
42 SHG 0.9384
43 EQT 0.9376
44 NTZ 0.9376
45 BTE 0.9372
46 ARB 0.9365
47 9KT 0.9357
48 37T 0.9353
49 0MK 0.9335
50 HZQ 0.9330
51 32X 0.9328
52 5Q0 0.9328
53 AEZ 0.9327
54 LGC 0.9326
55 JIF 0.9325
56 ADK 0.9322
57 TBS 0.9316
58 GIM 0.9313
59 5WX 0.9312
60 RAM 0.9310
61 1XN 0.9309
62 GIO 0.9304
63 ZVO 0.9299
64 24W 0.9298
65 HQY 0.9295
66 1NP 0.9293
67 1WG 0.9291
68 5SG 0.9291
69 3MG 0.9290
70 O72 0.9289
71 B53 0.9286
72 3MA 0.9282
73 MT0 0.9282
74 495 0.9279
75 ES1 0.9279
76 LKA 0.9276
77 1LQ 0.9265
78 ADE 0.9264
79 ADZ 0.9263
80 PHH 0.9261
81 JBK 0.9261
82 4YS 0.9259
83 UQ 0.9258
84 1LM 0.9258
85 JBH 0.9256
86 JPZ 0.9256
87 3HA 0.9256
88 JFD 0.9252
89 M1A 0.9251
90 1U6 0.9250
91 7MH 0.9249
92 K17 0.9244
93 B57 0.9242
94 1SQ 0.9239
95 5IQ 0.9239
96 GUN 0.9239
97 N5J 0.9236
98 SWD 0.9234
99 7NI 0.9232
100 BDP 0.9230
101 LI6 0.9229
102 HTP 0.9228
103 67N 0.9228
104 PXL 0.9227
105 HPA 0.9224
106 35C 0.9217
107 SOE 0.9217
108 2H5 0.9216
109 HH8 0.9215
110 YSO 0.9213
111 MFB 0.9212
112 2CQ 0.9212
113 KYD 0.9212
114 3F0 0.9212
115 NQ 0.9211
116 RM4 0.9209
117 XAN 0.9209
118 150 0.9209
119 FE DB1 0.9208
120 MVL 0.9207
121 DBH 0.9206
122 3M0 0.9203
123 T6C 0.9202
124 FDB 0.9200
125 GOG 0.9198
126 A2F 0.9197
127 SAL 0.9196
128 AZA 0.9195
129 64K 0.9188
130 FCB 0.9186
131 9HX 0.9185
132 FUC 0.9184
133 7WA 0.9183
134 7HP 0.9181
135 YH7 0.9180
136 680 0.9180
137 7B4 0.9179
138 KBG 0.9176
139 9DA 0.9174
140 Q6T 0.9172
141 NDM 0.9172
142 9DG 0.9172
143 BP1 0.9169
144 4XH 0.9169
145 IGA 0.9167
146 RNS 0.9161
147 23A 0.9158
148 HLZ 0.9157
149 PYG 0.9153
150 12Q 0.9153
151 VK3 0.9151
152 KJH 0.9151
153 AHR 0.9150
154 0CU 0.9150
155 141 0.9148
156 ES4 0.9147
157 6AP 0.9145
158 BMA 0.9145
159 RXA 0.9144
160 6MP 0.9138
161 0TR 0.9138
162 AKH 0.9137
163 45C 0.9135
164 B60 0.9134
165 290 0.9134
166 MBD 0.9134
167 PM6 0.9132
168 10L 0.9131
169 SVN 0.9128
170 JBE 0.9128
171 BNT 0.9128
172 42C 0.9128
173 PXM 0.9128
174 R8V 0.9124
175 5QX 0.9123
176 9MG 0.9123
177 3FA 0.9123
178 CFP 0.9122
179 HQT 0.9122
180 6GU 0.9121
181 GCU 0.9121
182 7W1 0.9120
183 F4Z 0.9120
184 HJP 0.9117
185 1XM 0.9112
186 FBT 0.9112
187 7VJ 0.9112
188 2C9 0.9111
189 BOA 0.9110
190 ISN 0.9110
191 DHQ 0.9110
192 DPZ 0.9109
193 3MC 0.9107
194 2ZQ 0.9104
195 F05 0.9103
196 PA1 0.9102
197 FLM 0.9101
198 FFP 0.9099
199 NOJ 0.9099
200 ALL 0.9099
201 BE2 0.9097
202 ARA 0.9096
203 AZG 0.9095
204 BSP 0.9095
205 1WD 0.9094
206 WOO 0.9094
207 7B3 0.9093
208 3U4 0.9092
209 AZ9 0.9090
210 QWW 0.9089
211 UNC 0.9089
212 TC7 0.9088
213 HQD 0.9086
214 FUF 0.9080
215 Q88 0.9078
216 06B 0.9076
217 SWA 0.9076
218 DX4 0.9074
219 GOO 0.9072
220 KKN 0.9070
221 FCA 0.9068
222 9EW 0.9067
223 149 0.9066
224 7CZ 0.9065
225 QX2 0.9064
226 PE0 0.9063
227 4SV 0.9063
228 TTL 0.9059
229 FOT 0.9053
230 HH5 0.9052
231 GMN 0.9052
232 MAQ 0.9051
233 7W4 0.9050
234 4AA 0.9048
235 3IT 0.9044
236 7ZE 0.9044
237 ES6 0.9044
238 JKE 0.9043
239 IJZ 0.9043
240 MAN 0.9043
241 EVA 0.9041
242 AZ8 0.9040
243 NOY 0.9040
244 5WY 0.9038
245 RIP 0.9036
246 BCP 0.9035
247 5WV 0.9033
248 HHA 0.9030
249 3CE 0.9029
250 DUB 0.9027
251 MZB 0.9027
252 ES7 0.9026
253 CTS 0.9024
254 GLA 0.9022
255 IFL 0.9022
256 HLR 0.9022
257 7WV 0.9019
258 CWM 0.9019
259 ES0 0.9019
260 5RG 0.9019
261 A7W 0.9018
262 K8X 0.9015
263 TBP 0.9013
264 KIB 0.9011
265 0P6 0.9011
266 82I 0.9007
267 K6X 0.9006
268 SKA 0.9006
269 URF 0.9005
270 209 0.9004
271 M5K 0.9003
272 2MY 0.9003
273 948 0.9003
274 MEW 0.9002
275 7HQ 0.9002
276 Q24 0.9001
277 GOX 0.8999
278 2CM 0.8998
279 GCB 0.8996
280 NPY 0.8996
281 BR8 0.8995
282 UEG 0.8994
283 7VS 0.8991
284 G2F 0.8990
285 ASO 0.8990
286 APZ 0.8990
287 6MH 0.8989
288 8CM 0.8987
289 INE 0.8986
290 TOF 0.8985
291 5M0 0.8985
292 AJV 0.8981
293 MT5 0.8980
294 HNQ 0.8978
295 2D0 0.8978
296 0N7 0.8976
297 QUZ 0.8973
298 TDR 0.8971
299 1MC 0.8969
300 TM4 0.8968
301 EA1 0.8968
302 PHT 0.8967
303 3MH 0.8963
304 WBU 0.8959
305 AQO 0.8959
306 C2U 0.8959
307 0RW 0.8957
308 MCT 0.8957
309 NID 0.8956
310 SEJ 0.8955
311 6CS 0.8955
312 18N 0.8955
313 H33 0.8954
314 GTQ 0.8954
315 X05 0.8952
316 CWS 0.8952
317 M0W 0.8951
318 HXX 0.8950
319 NTM 0.8948
320 J9W 0.8945
321 MWM 0.8942
322 329 0.8941
323 AJ2 0.8941
324 P3K 0.8940
325 M6N 0.8939
326 KLW 0.8939
327 KT7 0.8938
328 2AC 0.8937
329 4HC 0.8937
330 QOS 0.8935
331 A1U 0.8935
332 DBJ 0.8930
333 4ZE 0.8929
334 I3A 0.8927
335 ASC 0.8926
336 GTZ 0.8925
337 54G 0.8924
338 6UA 0.8923
339 GIV 0.8923
340 2FG 0.8922
341 DFB 0.8921
342 ZWZ 0.8920
343 6M9 0.8919
344 DMD 0.8915
345 2MP 0.8913
346 13X 0.8911
347 3ID 0.8911
348 KGK 0.8910
349 ICP 0.8910
350 GLT 0.8910
351 KUF 0.8909
352 XBZ 0.8907
353 LCN 0.8905
354 KIA 0.8905
355 1GN 0.8905
356 34A 0.8903
357 PYD 0.8903
358 F81 0.8902
359 275 0.8902
360 M0Q 0.8902
361 5AN 0.8899
362 XYD 0.8899
363 L7T 0.8898
364 PRF 0.8898
365 MFU 0.8893
366 M1Q 0.8884
367 WDL 0.8884
368 TH0 0.8884
369 AX2 0.8884
370 CLZ 0.8884
371 PQ0 0.8882
372 94B 0.8882
373 KFH 0.8882
374 6AI 0.8880
375 SOR 0.8880
376 4HO 0.8879
377 5NU 0.8875
378 TTY 0.8875
379 YIO 0.8874
380 M1H 0.8872
381 4PW 0.8872
382 1P7 0.8871
383 JXN 0.8870
384 43M 0.8870
385 M1E 0.8869
386 MRW 0.8869
387 5MK 0.8869
388 5UC 0.8864
389 4CL 0.8863
390 IFM 0.8863
391 BZX 0.8862
392 4JO 0.8859
393 LSA 0.8858
394 0CT 0.8857
395 JZ2 0.8856
396 8XQ 0.8856
397 MUA 0.8856
398 3AY 0.8855
399 D07 0.8855
400 86J 0.8853
401 4JJ 0.8851
402 TM7 0.8850
403 5CU 0.8850
404 FYU 0.8849
405 MSN 0.8847
406 E7Z 0.8846
407 MZG 0.8845
408 2YU 0.8843
409 6M4 0.8842
410 X6X 0.8842
411 SX1 0.8840
412 DEN 0.8839
413 XQ0 0.8839
414 2CK 0.8837
415 MBG 0.8837
416 5MH 0.8835
417 HT4 0.8834
418 QWN 0.8830
419 B55 0.8830
420 3DM 0.8829
421 8H8 0.8829
422 AZF 0.8829
423 TFU 0.8829
424 MO8 0.8828
425 2EC 0.8827
426 3Z8 0.8826
427 260 0.8823
428 EJZ 0.8823
429 GLF 0.8822
430 FLV 0.8822
431 GAF 0.8821
432 5ZE 0.8821
433 5B1 0.8821
434 DIN 0.8821
435 NK 0.8819
436 URC 0.8818
437 DFU 0.8817
438 IV2 0.8815
439 3DO 0.8814
440 0W8 0.8812
441 JB5 0.8810
442 03V 0.8810
443 3Z7 0.8809
444 226 0.8809
445 DOB 0.8809
446 X09 0.8808
447 8IG 0.8806
448 94N 0.8805
449 27Y 0.8805
450 QPR 0.8804
451 IND 0.8804
452 VNJ 0.8804
453 FA0 0.8803
454 BR9 0.8803
455 XQG 0.8803
456 QBK 0.8802
457 HMH 0.8801
458 BZF 0.8801
459 BHA 0.8801
460 COU 0.8799
461 5JC 0.8798
462 GVH 0.8798
463 CGB 0.8797
464 9TZ 0.8796
465 SE2 0.8794
466 PAF 0.8794
467 YTB 0.8794
468 L3Q 0.8793
469 0FN 0.8793
470 DRL 0.8793
471 4M0 0.8793
472 2AQ 0.8792
473 MWJ 0.8792
474 2ZX 0.8790
475 ERH 0.8788
476 GTR 0.8788
477 DHK 0.8787
478 DIE 0.8787
479 SJ5 0.8787
480 4AN 0.8786
481 DIU 0.8786
482 GYE 0.8784
483 AMG 0.8783
484 QXW 0.8781
485 60P 0.8780
486 14O 0.8779
487 S76 0.8777
488 BZI 0.8777
489 4JP 0.8777
490 JAE 0.8773
491 BTY 0.8773
492 G3E 0.8773
493 8TX 0.8773
494 K22 0.8769
495 4FS 0.8768
496 BEA 0.8768
497 0R1 0.8768
498 ES5 0.8767
499 ZB1 0.8765
500 UAN 0.8765
501 OXZ 0.8764
502 GXY 0.8763
503 G4D 0.8763
504 5MB 0.8760
505 1DW 0.8760
506 5RN 0.8760
507 LZM 0.8760
508 HMU 0.8759
509 XHP 0.8756
510 OXQ 0.8755
511 42A 0.8755
512 B62 0.8755
513 OCH 0.8754
514 5H1 0.8754
515 MPI 0.8750
516 GCW 0.8748
517 75K 0.8747
518 F60 0.8746
519 TH7 0.8743
520 270 0.8742
521 IUR 0.8741
522 24B 0.8737
523 AFR 0.8735
524 LZ1 0.8734
525 JZ3 0.8733
526 GXL 0.8733
527 2HQ 0.8732
528 IDM 0.8731
529 FH2 0.8727
530 5MI 0.8726
531 B0D 0.8726
532 ES9 0.8723
533 2A7 0.8723
534 DMJ 0.8722
535 TLD 0.8721
536 4Z4 0.8720
537 4ZC 0.8717
538 2K4 0.8714
539 FDK 0.8714
540 LT2 0.8713
541 0FO 0.8711
542 CAQ 0.8709
543 Y8I 0.8708
544 ZZT 0.8708
545 SYA 0.8705
546 K32 0.8705
547 7D2 0.8704
548 H42 0.8704
549 5RO 0.8704
550 FSW 0.8703
551 QAT 0.8703
552 PX7 0.8702
553 J5I 0.8700
554 D48 0.8700
555 X8D 0.8696
556 VNL 0.8696
557 GDE 0.8694
558 44W 0.8694
559 CTL 0.8689
560 AX7 0.8689
561 5JQ 0.8688
562 11S 0.8688
563 4MU 0.8687
564 GAG 0.8684
565 NEQ 0.8682
566 MMA 0.8680
567 CN0 0.8678
568 H4N 0.8676
569 MNM 0.8676
570 3FH 0.8674
571 IDH 0.8673
572 2AK 0.8671
573 GYP 0.8670
574 NSP 0.8669
575 V55 0.8668
576 D3M 0.8667
577 9PY 0.8664
578 4ME 0.8663
579 BHO 0.8660
580 P92 0.8659
581 ABE 0.8658
582 FBG 0.8658
583 5JL 0.8656
584 SYV 0.8656
585 MT8 0.8656
586 6KX 0.8655
587 ABV 0.8653
588 TCZ 0.8653
589 OTW 0.8651
590 3XX 0.8650
591 3PF 0.8649
592 FK1 0.8648
593 R8A 0.8646
594 KJ5 0.8645
595 XAZ 0.8640
596 6BL 0.8637
597 QAS 0.8634
598 QX4 0.8633
599 1AN 0.8632
600 JZ9 0.8630
601 DQU 0.8629
602 NDH 0.8628
603 FGZ 0.8625
604 2MI 0.8624
605 92Z 0.8624
606 SFU 0.8623
607 GCV 0.8622
608 SXS 0.8621
609 8LG 0.8619
610 6VD 0.8616
611 JZ0 0.8616
612 8NY 0.8615
613 RIB 0.8614
614 K5W 0.8613
615 L89 0.8612
616 FP2 0.8612
617 ICO 0.8611
618 2CH 0.8610
619 OXC 0.8609
620 OA3 0.8606
621 SRO 0.8604
622 93Q 0.8602
623 0R0 0.8600
624 5NE 0.8600
625 76X 0.8600
626 1XX 0.8598
627 EYK 0.8597
628 IPZ 0.8595
629 8WT 0.8587
630 5QY 0.8587
631 4M4 0.8586
632 KPL 0.8584
633 2AF 0.8583
634 3C2 0.8583
635 3C1 0.8582
636 12M 0.8580
637 M2K 0.8577
638 6HQ 0.8576
639 44V 0.8569
640 GT0 0.8568
641 2MN 0.8566
642 MVN 0.8564
643 MWP 0.8559
644 MXX 0.8554
645 OXE 0.8552
646 HTS 0.8544
647 ORO 0.8539
648 FBB 0.8530
649 HX3 0.8522
650 DNF 0.8506
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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