Receptor
PDB id Resolution Class Description Source Keywords
3DN2 1.8 Å EC: 3.2.1.17 BROMOPENTAFLUOROBENZENE 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
BBF A:900;
 Valid;
 none;
 submit data
246.96 C6 Br F5 c1(c(...
HED A:904;
A:905;
 Invalid;
Invalid;
 none;
none;
 submit data
154.251 C4 H10 O2 S2 C(CSS...
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: BBF; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 BBF 1 1
2 HFB 0.428571 0.923077
Similar Ligands (3D)
Ligand no: 1; Ligand: BBF; Similar ligands found: 625
No: Ligand Similarity coefficient
1 BCF 1.0000
2 ISE 1.0000
3 IBF 0.9998
4 PFB 0.9968
5 DQN 0.9957
6 INS 0.9919
7 F3B 0.9908
8 PCI 0.9907
9 G6D 0.9822
10 GCS 0.9735
11 BGC 0.9711
12 GLC 0.9706
13 G3F 0.9699
14 XXR 0.9672
15 8S0 0.9667
16 XYP 0.9662
17 F5B 0.9660
18 EXO 0.9643
19 LXC 0.9628
20 PBR 0.9608
21 GAL 0.9595
22 3RK 0.9570
23 39A 0.9547
24 TEP 0.9498
25 2ZV 0.9497
26 JUG 0.9495
27 KJY 0.9490
28 25W 0.9470
29 6F0 0.9445
30 5CL 0.9444
31 GRE 0.9442
32 XYS 0.9441
33 JBQ 0.9434
34 CFF 0.9434
35 FUL 0.9433
36 G1O 0.9425
37 3WA 0.9423
38 I1N 0.9418
39 6M1 0.9398
40 SHG 0.9388
41 3MG 0.9380
42 LGC 0.9377
43 12B 0.9373
44 JFD 0.9373
45 G5V 0.9363
46 TBS 0.9339
47 PYQ 0.9316
48 RPQ 0.9308
49 0MK 0.9308
50 YSO 0.9307
51 5WX 0.9296
52 35C 0.9295
53 32X 0.9293
54 ARB 0.9291
55 JIF 0.9289
56 ADK 0.9287
57 K17 0.9287
58 NTZ 0.9277
59 PHH 0.9264
60 LKA 0.9262
61 RAM 0.9259
62 1WG 0.9258
63 SOE 0.9254
64 37T 0.9252
65 ADZ 0.9251
66 2CQ 0.9247
67 BTE 0.9245
68 B53 0.9244
69 AEZ 0.9242
70 T6C 0.9230
71 7MH 0.9228
72 2H5 0.9228
73 3MA 0.9226
74 UQ 0.9221
75 3HA 0.9217
76 JBK 0.9214
77 BDP 0.9214
78 FDB 0.9211
79 150 0.9206
80 FE DB1 0.9204
81 PXM 0.9203
82 YH7 0.9201
83 EQT 0.9197
84 3F0 0.9189
85 DBH 0.9186
86 0CU 0.9182
87 5Q0 0.9182
88 45C 0.9182
89 HZQ 0.9175
90 24W 0.9174
91 3M0 0.9172
92 67N 0.9170
93 RM4 0.9164
94 M1A 0.9163
95 MT0 0.9163
96 1XN 0.9162
97 BOA 0.9161
98 PXL 0.9160
99 GIO 0.9159
100 495 0.9158
101 GUN 0.9157
102 KYD 0.9154
103 ZVO 0.9153
104 MFB 0.9149
105 BNT 0.9148
106 ES1 0.9146
107 HTP 0.9145
108 5SG 0.9144
109 GIM 0.9144
110 9KT 0.9143
111 1XM 0.9143
112 1U6 0.9139
113 7B4 0.9138
114 NQ 0.9137
115 7NI 0.9137
116 RNS 0.9137
117 NDM 0.9136
118 GCU 0.9135
119 B57 0.9135
120 1NP 0.9135
121 HQY 0.9135
122 BMA 0.9134
123 6AP 0.9133
124 23A 0.9132
125 7B3 0.9131
126 A2F 0.9130
127 TC7 0.9129
128 06B 0.9126
129 LI6 0.9126
130 FCB 0.9124
131 Q6T 0.9121
132 XAN 0.9118
133 F4Z 0.9118
134 AZA 0.9118
135 4YS 0.9117
136 7VJ 0.9117
137 QX2 0.9115
138 QWW 0.9114
139 1LQ 0.9114
140 BSP 0.9113
141 64K 0.9113
142 1LM 0.9112
143 O72 0.9111
144 9DG 0.9111
145 42C 0.9110
146 VK3 0.9108
147 JPZ 0.9108
148 WOO 0.9101
149 JBH 0.9100
150 MVL 0.9098
151 GOG 0.9097
152 290 0.9095
153 GCB 0.9095
154 1SQ 0.9094
155 TBP 0.9094
156 149 0.9094
157 IGA 0.9093
158 PYG 0.9092
159 7CZ 0.9092
160 NOJ 0.9092
161 ADE 0.9091
162 3IT 0.9091
163 KBG 0.9088
164 3CE 0.9088
165 FUC 0.9085
166 PA1 0.9085
167 MAN 0.9083
168 N5J 0.9078
169 SKA 0.9078
170 BCP 0.9077
171 AKH 0.9075
172 SWD 0.9074
173 6GU 0.9073
174 141 0.9072
175 5IQ 0.9071
176 GLA 0.9070
177 AZG 0.9069
178 RXA 0.9068
179 2C9 0.9068
180 HQT 0.9068
181 12Q 0.9067
182 SAL 0.9066
183 R8V 0.9066
184 HJP 0.9059
185 7W1 0.9058
186 NOY 0.9058
187 KJH 0.9057
188 PE0 0.9056
189 9MG 0.9056
190 680 0.9054
191 IFL 0.9054
192 HPA 0.9053
193 HQD 0.9052
194 FFP 0.9047
195 DUB 0.9047
196 EVA 0.9046
197 7WA 0.9044
198 MBD 0.9043
199 HLZ 0.9041
200 FLM 0.9040
201 2FG 0.9040
202 TTL 0.9040
203 3FA 0.9039
204 SWA 0.9038
205 7HP 0.9037
206 FUF 0.9035
207 3MC 0.9034
208 INE 0.9034
209 DX4 0.9032
210 AHR 0.9032
211 CFP 0.9029
212 HH8 0.9028
213 GOO 0.9028
214 UEG 0.9027
215 7HQ 0.9027
216 K8X 0.9026
217 2ZQ 0.9025
218 ARA 0.9025
219 JBE 0.9024
220 KGK 0.9023
221 0TR 0.9021
222 82I 0.9021
223 1WD 0.9018
224 ALL 0.9016
225 Q88 0.9016
226 6MH 0.9016
227 FCA 0.9015
228 7W4 0.9014
229 BP1 0.9013
230 G2F 0.9013
231 9HX 0.9012
232 5QX 0.9011
233 P3K 0.9010
234 ISN 0.9010
235 K6X 0.9010
236 DPZ 0.9009
237 AZ9 0.9006
238 M0Q 0.9006
239 BE2 0.9005
240 F05 0.9002
241 5WY 0.9001
242 2CM 0.9001
243 9DA 0.9001
244 TFU 0.8999
245 7VS 0.8999
246 4XH 0.8998
247 I3A 0.8998
248 GTZ 0.8998
249 GMN 0.8997
250 AZ8 0.8996
251 TM4 0.8994
252 3MH 0.8994
253 GOX 0.8994
254 MEW 0.8991
255 PM6 0.8990
256 6MP 0.8989
257 SVN 0.8986
258 L7T 0.8985
259 FBT 0.8984
260 ES6 0.8983
261 B60 0.8983
262 5WV 0.8982
263 4SV 0.8981
264 HH5 0.8978
265 4AA 0.8978
266 AJV 0.8977
267 PQ0 0.8977
268 DFB 0.8974
269 ZWZ 0.8972
270 ES4 0.8971
271 CWM 0.8970
272 M0W 0.8969
273 5M0 0.8969
274 M1H 0.8969
275 JKE 0.8968
276 7ZE 0.8966
277 10L 0.8965
278 GIV 0.8964
279 M1E 0.8964
280 94B 0.8963
281 MCT 0.8963
282 2MY 0.8961
283 948 0.8959
284 A7W 0.8959
285 UNC 0.8959
286 KKN 0.8958
287 HHA 0.8957
288 2D0 0.8956
289 ES0 0.8955
290 BR8 0.8955
291 F81 0.8954
292 KIB 0.8953
293 0P6 0.8953
294 APZ 0.8953
295 Q24 0.8952
296 M6N 0.8951
297 AQO 0.8949
298 DBJ 0.8949
299 CWS 0.8949
300 0RW 0.8948
301 3U4 0.8947
302 GLT 0.8945
303 RIP 0.8941
304 MSN 0.8938
305 HXX 0.8937
306 SOR 0.8935
307 8CM 0.8933
308 MT5 0.8932
309 0N7 0.8931
310 ASO 0.8931
311 M5K 0.8930
312 7WV 0.8928
313 IJZ 0.8928
314 HNQ 0.8927
315 KUF 0.8927
316 J9W 0.8925
317 0FN 0.8925
318 ES7 0.8924
319 PRF 0.8924
320 MZB 0.8921
321 3DO 0.8917
322 QOS 0.8917
323 NID 0.8916
324 2EC 0.8916
325 4JO 0.8915
326 43M 0.8910
327 1GN 0.8909
328 HLR 0.8909
329 FOT 0.8909
330 2AC 0.8906
331 PHT 0.8906
332 IFM 0.8904
333 TDR 0.8900
334 4HC 0.8900
335 XQG 0.8898
336 MAQ 0.8895
337 TOF 0.8894
338 YIO 0.8894
339 DHQ 0.8893
340 DIE 0.8891
341 URF 0.8891
342 4CL 0.8891
343 94N 0.8890
344 4HO 0.8890
345 MWM 0.8885
346 6UA 0.8885
347 3DM 0.8884
348 AJ2 0.8883
349 WDL 0.8882
350 42A 0.8881
351 A1U 0.8880
352 6M9 0.8879
353 LZM 0.8879
354 4JJ 0.8878
355 TH0 0.8878
356 BR9 0.8877
357 1P7 0.8877
358 6AI 0.8876
359 13X 0.8876
360 X6X 0.8875
361 MBG 0.8874
362 5RG 0.8874
363 MZG 0.8874
364 X09 0.8871
365 9EW 0.8869
366 AX2 0.8869
367 GTQ 0.8869
368 MWJ 0.8868
369 KIA 0.8868
370 JZ2 0.8867
371 5AN 0.8866
372 KT7 0.8864
373 260 0.8863
374 27Y 0.8861
375 XBZ 0.8861
376 1MC 0.8860
377 MO8 0.8860
378 WBU 0.8858
379 6CS 0.8858
380 3Z7 0.8856
381 PYD 0.8856
382 5UC 0.8854
383 3AY 0.8853
384 5B1 0.8853
385 CLZ 0.8852
386 5JC 0.8852
387 8XQ 0.8852
388 ASC 0.8851
389 CTS 0.8851
390 329 0.8851
391 C2U 0.8851
392 NTM 0.8849
393 DMD 0.8848
394 KFH 0.8848
395 MRW 0.8845
396 4ZE 0.8843
397 QBK 0.8843
398 BZX 0.8842
399 TTY 0.8840
400 UAN 0.8832
401 MFU 0.8832
402 FYU 0.8831
403 ICP 0.8831
404 LCN 0.8831
405 2YU 0.8831
406 IV2 0.8829
407 NPY 0.8829
408 5MH 0.8827
409 GLF 0.8827
410 2ZX 0.8825
411 XYD 0.8824
412 3Z8 0.8824
413 M1Q 0.8823
414 IUR 0.8823
415 8H8 0.8820
416 5ZE 0.8820
417 GXY 0.8820
418 GAF 0.8819
419 F0J 0.8819
420 QWN 0.8817
421 EA1 0.8817
422 DIN 0.8816
423 54G 0.8815
424 2MP 0.8815
425 DHK 0.8813
426 HMH 0.8812
427 3ID 0.8811
428 QUZ 0.8810
429 ZB1 0.8808
430 34A 0.8807
431 275 0.8807
432 TM7 0.8805
433 H33 0.8805
434 209 0.8803
435 SX1 0.8800
436 86J 0.8799
437 B55 0.8798
438 GXL 0.8798
439 AMG 0.8796
440 JZ3 0.8795
441 KLW 0.8793
442 HT4 0.8791
443 ERH 0.8790
444 JXN 0.8789
445 DRL 0.8789
446 X05 0.8789
447 DFU 0.8788
448 QXW 0.8786
449 03V 0.8783
450 4AN 0.8782
451 QPR 0.8782
452 URC 0.8782
453 MUA 0.8781
454 6VD 0.8781
455 TLD 0.8780
456 4ZC 0.8780
457 GDE 0.8780
458 8IG 0.8779
459 EJZ 0.8779
460 XQ0 0.8779
461 SYA 0.8778
462 S76 0.8776
463 D3M 0.8775
464 FSW 0.8773
465 HMU 0.8773
466 Y8I 0.8771
467 5CU 0.8770
468 K3Q 0.8769
469 5NU 0.8767
470 JB5 0.8765
471 18N 0.8764
472 G4D 0.8764
473 IDH 0.8763
474 ES9 0.8762
475 E7Z 0.8760
476 FLV 0.8760
477 JAE 0.8758
478 24B 0.8758
479 V55 0.8756
480 5MB 0.8755
481 FH2 0.8754
482 226 0.8752
483 5MK 0.8750
484 5RO 0.8748
485 COU 0.8747
486 SFU 0.8747
487 4M4 0.8747
488 B62 0.8746
489 4FS 0.8746
490 2HQ 0.8746
491 G3E 0.8745
492 CGB 0.8745
493 NK 0.8744
494 D07 0.8744
495 XHP 0.8742
496 GTR 0.8742
497 SE2 0.8741
498 TH7 0.8733
499 5RN 0.8732
500 7D2 0.8729
501 H4N 0.8729
502 4M0 0.8729
503 2AQ 0.8728
504 14O 0.8728
505 NSP 0.8727
506 5MI 0.8726
507 5H1 0.8726
508 4ME 0.8726
509 ES5 0.8725
510 FK1 0.8724
511 BTY 0.8723
512 FDK 0.8722
513 11S 0.8721
514 K22 0.8721
515 8TX 0.8720
516 ZZT 0.8718
517 2A7 0.8717
518 DEE 0.8716
519 OXZ 0.8716
520 LSA 0.8716
521 44W 0.8715
522 K32 0.8715
523 0FO 0.8713
524 DIU 0.8712
525 F60 0.8709
526 GT0 0.8707
527 2CK 0.8707
528 AFR 0.8705
529 FA0 0.8702
530 OCH 0.8700
531 9TZ 0.8700
532 SJ5 0.8699
533 4MU 0.8698
534 TCZ 0.8698
535 1DW 0.8695
536 BHA 0.8692
537 LT2 0.8692
538 2K4 0.8690
539 DOB 0.8689
540 0CT 0.8681
541 5NE 0.8678
542 8NY 0.8678
543 J5I 0.8677
544 75K 0.8673
545 P92 0.8673
546 6M4 0.8672
547 QAT 0.8671
548 PAF 0.8666
549 R8A 0.8665
550 QX4 0.8664
551 DMJ 0.8663
552 VNL 0.8663
553 H42 0.8661
554 CTL 0.8661
555 MMA 0.8658
556 4Z4 0.8657
557 X8D 0.8655
558 DEN 0.8653
559 8WT 0.8652
560 FGZ 0.8652
561 GCW 0.8648
562 MNM 0.8648
563 9PY 0.8647
564 OTW 0.8646
565 L3Q 0.8646
566 270 0.8645
567 PX7 0.8642
568 ABE 0.8640
569 DQU 0.8636
570 IND 0.8636
571 BEA 0.8633
572 ABV 0.8633
573 5JL 0.8633
574 ICO 0.8631
575 QAS 0.8630
576 44V 0.8630
577 BZI 0.8627
578 AX7 0.8627
579 FBG 0.8627
580 4XV 0.8627
581 BZF 0.8625
582 CN0 0.8625
583 2AK 0.8623
584 0R0 0.8623
585 0W8 0.8621
586 2CH 0.8618
587 GVH 0.8615
588 6BL 0.8613
589 E3D 0.8610
590 5JQ 0.8609
591 XAZ 0.8609
592 QSH 0.8606
593 GAG 0.8605
594 2MI 0.8604
595 0R1 0.8603
596 CAQ 0.8600
597 4JP 0.8599
598 MXX 0.8599
599 HX3 0.8598
600 SXS 0.8598
601 5OB 0.8591
602 7WR 0.8590
603 ZZ3 0.8588
604 3FH 0.8586
605 MVN 0.8585
606 4XS 0.8578
607 IDM 0.8573
608 MPI 0.8567
609 K5W 0.8567
610 D48 0.8565
611 M2K 0.8553
612 12M 0.8550
613 8LG 0.8550
614 HTS 0.8549
615 LZ1 0.8545
616 2A9 0.8541
617 BZ3 0.8541
618 6X8 0.8539
619 FBB 0.8539
620 SYV 0.8534
621 2FQ 0.8532
622 JZ0 0.8521
623 938 0.8518
624 N8Y 0.8515
625 1AN 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback