Receptor
PDB id Resolution Class Description Source Keywords
3DN8 1.7 Å EC: 3.2.1.17 IODOPENTAFLUOROBENZENE BINDING IN THE HYDROPHOBIC CAVITY OF T4 LYSOZYME L99A MUTANT (SELENO VERSION) 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
BME A:905;
Invalid;
none;
submit data
78.133 C2 H6 O S C(CS)...
CL A:902;
Invalid;
none;
submit data
35.453 Cl [Cl-]
HED A:903;
A:904;
A:906;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
154.251 C4 H10 O2 S2 C(CSS...
IBF A:900;
Valid;
none;
submit data
293.961 C6 F5 I c1(c(...
PO4 A:901;
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: IBF; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 IBF 1 1
2 HFB 0.428571 0.923077
Similar Ligands (3D)
Ligand no: 1; Ligand: IBF; Similar ligands found: 640
No: Ligand Similarity coefficient
1 ISE 1.0000
2 BBF 0.9998
3 BCF 0.9989
4 F3B 0.9899
5 PFB 0.9894
6 DQN 0.9881
7 PCI 0.9864
8 INS 0.9815
9 G6D 0.9803
10 BGC 0.9733
11 GCS 0.9723
12 GLC 0.9704
13 G3F 0.9658
14 8S0 0.9642
15 XXR 0.9639
16 EXO 0.9617
17 PBR 0.9612
18 XYP 0.9607
19 GAL 0.9599
20 LXC 0.9577
21 F5B 0.9559
22 3RK 0.9525
23 39A 0.9495
24 TEP 0.9481
25 GRE 0.9465
26 6F0 0.9464
27 2ZV 0.9463
28 25W 0.9460
29 KJY 0.9453
30 CFF 0.9447
31 5CL 0.9443
32 JUG 0.9442
33 6M1 0.9397
34 FUL 0.9390
35 TBS 0.9386
36 G1O 0.9379
37 SHG 0.9379
38 XYS 0.9374
39 3WA 0.9371
40 JFD 0.9368
41 LGC 0.9362
42 JBQ 0.9359
43 K17 0.9348
44 G5V 0.9344
45 I1N 0.9343
46 UQ 0.9311
47 12B 0.9301
48 PHH 0.9299
49 3MG 0.9299
50 YSO 0.9294
51 NTZ 0.9280
52 RPQ 0.9276
53 PYQ 0.9275
54 35C 0.9273
55 5WX 0.9254
56 LKA 0.9253
57 2CQ 0.9251
58 ADK 0.9248
59 3HA 0.9248
60 RAM 0.9247
61 37T 0.9242
62 SOE 0.9239
63 JIF 0.9234
64 AEZ 0.9224
65 PXM 0.9223
66 ARB 0.9222
67 1WG 0.9210
68 T6C 0.9209
69 BTE 0.9206
70 32X 0.9202
71 0MK 0.9196
72 2H5 0.9195
73 3MA 0.9193
74 EQT 0.9190
75 9KT 0.9183
76 JBK 0.9180
77 ADZ 0.9179
78 7MH 0.9179
79 BDP 0.9179
80 NOJ 0.9170
81 FE DB1 0.9166
82 FDB 0.9163
83 3F0 0.9161
84 45C 0.9161
85 3M0 0.9158
86 B53 0.9158
87 K8X 0.9157
88 PXL 0.9155
89 YH7 0.9154
90 BSP 0.9154
91 GIM 0.9151
92 DBH 0.9150
93 7B3 0.9149
94 LI6 0.9148
95 0CU 0.9144
96 BNT 0.9143
97 7B4 0.9142
98 ZVO 0.9139
99 150 0.9138
100 NDM 0.9138
101 QX2 0.9131
102 TC7 0.9130
103 M1A 0.9124
104 B57 0.9118
105 KYD 0.9117
106 RM4 0.9112
107 QWW 0.9111
108 F4Z 0.9111
109 BOA 0.9110
110 HTP 0.9109
111 06B 0.9108
112 1XM 0.9108
113 495 0.9107
114 67N 0.9106
115 24W 0.9106
116 42C 0.9104
117 NQ 0.9103
118 VK3 0.9102
119 GUN 0.9101
120 5Q0 0.9100
121 SOR 0.9099
122 Q6T 0.9095
123 TBP 0.9093
124 HLZ 0.9093
125 RNS 0.9092
126 MFB 0.9090
127 HZQ 0.9090
128 MT0 0.9087
129 MZB 0.9087
130 1U6 0.9086
131 GCU 0.9085
132 1LQ 0.9083
133 GIO 0.9078
134 7CZ 0.9077
135 ES1 0.9075
136 KBG 0.9073
137 BMA 0.9073
138 TFU 0.9072
139 7NI 0.9067
140 FCB 0.9067
141 NOY 0.9067
142 5SG 0.9064
143 K6X 0.9060
144 HQY 0.9060
145 23A 0.9060
146 HH5 0.9060
147 149 0.9060
148 1XN 0.9059
149 1NP 0.9058
150 AKH 0.9055
151 AZA 0.9055
152 XAN 0.9054
153 GCB 0.9051
154 7W1 0.9050
155 1LM 0.9050
156 HJP 0.9050
157 SKA 0.9050
158 PA1 0.9050
159 4AA 0.9049
160 12Q 0.9049
161 3CE 0.9048
162 SAL 0.9048
163 HQT 0.9047
164 BCP 0.9044
165 MVL 0.9042
166 TTL 0.9042
167 EVA 0.9040
168 JPZ 0.9040
169 FUC 0.9040
170 4YS 0.9040
171 GLA 0.9039
172 MAN 0.9037
173 A2F 0.9037
174 680 0.9036
175 3IT 0.9036
176 O72 0.9035
177 KGK 0.9034
178 RXA 0.9032
179 141 0.9032
180 64K 0.9032
181 INE 0.9031
182 6AP 0.9031
183 5IQ 0.9030
184 ADE 0.9030
185 1SQ 0.9030
186 IGA 0.9028
187 GOG 0.9028
188 KJH 0.9026
189 PYG 0.9025
190 2FG 0.9024
191 5QX 0.9023
192 FLM 0.9021
193 DHQ 0.9020
194 7VJ 0.9020
195 JBH 0.9018
196 6GU 0.9017
197 BE2 0.9017
198 IFL 0.9016
199 HQD 0.9014
200 2ZQ 0.9011
201 9DG 0.9010
202 HHA 0.9010
203 WOO 0.9007
204 SWA 0.9007
205 GOO 0.9007
206 PE0 0.9006
207 2C9 0.9006
208 G2F 0.9006
209 5WY 0.9004
210 N5J 0.9000
211 HPA 0.9000
212 FUF 0.9000
213 JBE 0.8997
214 FBT 0.8997
215 2CM 0.8995
216 R8V 0.8994
217 M0Q 0.8993
218 AZG 0.8992
219 AZ9 0.8991
220 DPZ 0.8990
221 7WA 0.8990
222 7HP 0.8990
223 290 0.8989
224 SWD 0.8988
225 DUB 0.8988
226 DX4 0.8986
227 UEG 0.8985
228 9MG 0.8984
229 AJV 0.8982
230 L7T 0.8982
231 GOX 0.8981
232 BP1 0.8980
233 FCA 0.8980
234 3U4 0.8979
235 3MC 0.8979
236 Q88 0.8979
237 7W4 0.8978
238 MBD 0.8978
239 APZ 0.8977
240 AHR 0.8976
241 1WD 0.8976
242 4SV 0.8975
243 ES6 0.8974
244 3FA 0.8973
245 ALL 0.8973
246 P3K 0.8972
247 0TR 0.8972
248 5WV 0.8972
249 GLT 0.8971
250 GTZ 0.8970
251 6MH 0.8970
252 9HX 0.8970
253 9DA 0.8970
254 CFP 0.8970
255 7HQ 0.8969
256 M1H 0.8969
257 PQ0 0.8967
258 FFP 0.8967
259 HH8 0.8966
260 M0W 0.8964
261 6MP 0.8960
262 7ZE 0.8960
263 5M0 0.8959
264 TM4 0.8958
265 ISN 0.8957
266 0N7 0.8955
267 AZ8 0.8954
268 7VS 0.8953
269 4XH 0.8950
270 ARA 0.8949
271 MEW 0.8949
272 0FN 0.8946
273 KIB 0.8945
274 10L 0.8940
275 KKN 0.8939
276 2D0 0.8939
277 GMN 0.8939
278 F81 0.8938
279 I3A 0.8938
280 BR8 0.8936
281 DBJ 0.8936
282 M5K 0.8935
283 Q24 0.8935
284 94B 0.8935
285 ES7 0.8934
286 A7W 0.8933
287 JKE 0.8932
288 CWM 0.8932
289 82I 0.8932
290 K3Q 0.8932
291 948 0.8931
292 SVN 0.8930
293 0P6 0.8926
294 2EC 0.8926
295 XQG 0.8925
296 ZWZ 0.8924
297 CTS 0.8922
298 HNQ 0.8921
299 GIV 0.8921
300 2MY 0.8920
301 M1E 0.8920
302 CWS 0.8917
303 M6N 0.8916
304 MSN 0.8916
305 NID 0.8913
306 PM6 0.8911
307 3MH 0.8911
308 HXX 0.8910
309 4JO 0.8910
310 B60 0.8907
311 ES4 0.8906
312 DFB 0.8905
313 DMD 0.8904
314 7WV 0.8903
315 ES0 0.8903
316 AQO 0.8902
317 8CM 0.8902
318 IJZ 0.8901
319 X05 0.8900
320 1P7 0.8895
321 TOF 0.8892
322 MT5 0.8887
323 F05 0.8887
324 94N 0.8887
325 J9W 0.8886
326 MCT 0.8886
327 5RG 0.8885
328 H33 0.8883
329 PRF 0.8881
330 YIO 0.8881
331 43M 0.8880
332 ASO 0.8880
333 KUF 0.8880
334 QWN 0.8879
335 MRW 0.8877
336 FOT 0.8873
337 BR9 0.8873
338 5AN 0.8872
339 3Z7 0.8872
340 MWJ 0.8872
341 5B1 0.8872
342 42A 0.8870
343 UNC 0.8870
344 9EW 0.8870
345 4HC 0.8869
346 AJ2 0.8867
347 PHT 0.8867
348 0RW 0.8866
349 CLZ 0.8865
350 QOS 0.8865
351 TH0 0.8862
352 MBG 0.8861
353 UAN 0.8861
354 27Y 0.8860
355 209 0.8859
356 X6X 0.8859
357 3DM 0.8858
358 329 0.8856
359 DIE 0.8856
360 LZM 0.8855
361 WDL 0.8854
362 MAQ 0.8854
363 1GN 0.8852
364 M1Q 0.8852
365 RIP 0.8851
366 X09 0.8850
367 GTQ 0.8850
368 TTY 0.8848
369 TDR 0.8848
370 2AC 0.8848
371 8XQ 0.8848
372 4CL 0.8846
373 18N 0.8841
374 5MK 0.8839
375 3DO 0.8839
376 QUZ 0.8838
377 6M9 0.8837
378 MZG 0.8836
379 KIA 0.8836
380 HLR 0.8835
381 JXN 0.8834
382 54G 0.8834
383 SX1 0.8833
384 IUR 0.8833
385 3Z8 0.8833
386 260 0.8833
387 6UA 0.8830
388 4JJ 0.8830
389 C2U 0.8830
390 XYD 0.8829
391 IV2 0.8828
392 AX2 0.8825
393 KT7 0.8822
394 5UC 0.8822
395 4HO 0.8822
396 D07 0.8820
397 QXW 0.8820
398 PYD 0.8817
399 GXY 0.8817
400 XBZ 0.8816
401 IFM 0.8813
402 13X 0.8813
403 URF 0.8810
404 DIN 0.8810
405 GYE 0.8810
406 5JC 0.8810
407 GLF 0.8809
408 MWM 0.8808
409 LCN 0.8807
410 3AY 0.8805
411 JZ2 0.8805
412 QBK 0.8804
413 DRL 0.8803
414 RM1 0.8802
415 SEJ 0.8801
416 6AI 0.8800
417 NTM 0.8800
418 6VD 0.8800
419 8IG 0.8799
420 MO8 0.8799
421 1MC 0.8799
422 6CS 0.8798
423 5MH 0.8794
424 SYA 0.8793
425 GAF 0.8792
426 XQ0 0.8790
427 2MP 0.8790
428 FYU 0.8787
429 B55 0.8787
430 4ME 0.8783
431 K22 0.8783
432 4AN 0.8783
433 F0J 0.8783
434 34A 0.8782
435 3ID 0.8782
436 5NU 0.8781
437 NPY 0.8780
438 8H8 0.8780
439 ICP 0.8780
440 Y8I 0.8779
441 86J 0.8779
442 275 0.8779
443 4ZE 0.8778
444 5ZE 0.8778
445 5NE 0.8778
446 GDE 0.8777
447 A1U 0.8776
448 AMG 0.8776
449 ASC 0.8775
450 4ZC 0.8775
451 WBU 0.8775
452 2ZX 0.8774
453 FSW 0.8772
454 KLW 0.8771
455 V55 0.8771
456 KFH 0.8770
457 EA1 0.8770
458 6M4 0.8768
459 SFU 0.8768
460 D3M 0.8767
461 MFU 0.8765
462 1DW 0.8761
463 URC 0.8761
464 9TZ 0.8760
465 IDH 0.8760
466 DEE 0.8758
467 XHP 0.8757
468 JU2 0.8757
469 ZB1 0.8753
470 HMH 0.8753
471 B62 0.8752
472 BZX 0.8752
473 K32 0.8752
474 5RN 0.8751
475 DIU 0.8750
476 ES9 0.8750
477 2YU 0.8750
478 4M0 0.8749
479 TLD 0.8747
480 TM7 0.8746
481 FH2 0.8743
482 JB5 0.8742
483 4PW 0.8742
484 ERH 0.8741
485 QPR 0.8740
486 FK1 0.8740
487 03V 0.8738
488 DHK 0.8738
489 G3E 0.8736
490 2HQ 0.8736
491 7D2 0.8736
492 BHA 0.8735
493 4M4 0.8733
494 E7Z 0.8732
495 0FO 0.8731
496 EJZ 0.8731
497 5CU 0.8730
498 ES5 0.8729
499 44W 0.8728
500 GTR 0.8727
501 S76 0.8727
502 4MU 0.8726
503 H4N 0.8726
504 MUA 0.8726
505 JZ3 0.8724
506 DOB 0.8723
507 FA0 0.8722
508 8TX 0.8722
509 0W8 0.8721
510 GXL 0.8721
511 5MB 0.8719
512 FDK 0.8719
513 SE2 0.8718
514 HT4 0.8718
515 11S 0.8716
516 JAE 0.8716
517 FLV 0.8715
518 NSP 0.8715
519 5RO 0.8715
520 PX7 0.8712
521 G4D 0.8712
522 2AQ 0.8711
523 4Z4 0.8709
524 8NY 0.8707
525 BTY 0.8706
526 K5W 0.8706
527 226 0.8704
528 GT0 0.8702
529 GTL 0.8702
530 DFU 0.8700
531 75K 0.8699
532 4FS 0.8698
533 COU 0.8695
534 VNJ 0.8694
535 KJ5 0.8693
536 IBM 0.8692
537 QAT 0.8691
538 AZF 0.8691
539 HMU 0.8691
540 5MI 0.8689
541 OCH 0.8689
542 AFR 0.8686
543 3FH 0.8685
544 GCW 0.8683
545 MMA 0.8680
546 2CK 0.8680
547 92K 0.8680
548 YTB 0.8680
549 DMJ 0.8679
550 5H1 0.8677
551 14O 0.8675
552 NK 0.8672
553 24B 0.8671
554 8WT 0.8670
555 OXZ 0.8667
556 DQU 0.8666
557 LSA 0.8660
558 QX4 0.8659
559 CGB 0.8659
560 J5I 0.8658
561 SJ5 0.8658
562 TH7 0.8656
563 ZZT 0.8656
564 5JL 0.8655
565 44V 0.8653
566 X8D 0.8651
567 LT2 0.8650
568 P92 0.8649
569 F60 0.8648
570 TCZ 0.8645
571 2A7 0.8642
572 OTW 0.8642
573 MXX 0.8641
574 VNL 0.8640
575 XAZ 0.8636
576 GAG 0.8632
577 IND 0.8630
578 BEA 0.8629
579 2K4 0.8628
580 D48 0.8627
581 FGZ 0.8625
582 MNM 0.8623
583 4XV 0.8621
584 ABE 0.8620
585 JTH 0.8619
586 E3D 0.8618
587 H42 0.8616
588 MVN 0.8614
589 7WR 0.8614
590 R8A 0.8611
591 BZI 0.8610
592 N8Y 0.8607
593 5JQ 0.8606
594 DGJ 0.8606
595 2AK 0.8604
596 3XX 0.8601
597 DEN 0.8600
598 GVH 0.8600
599 6ME 0.8599
600 9PY 0.8598
601 ICO 0.8598
602 ABV 0.8596
603 6BL 0.8594
604 BZF 0.8590
605 3GQ 0.8590
606 CN0 0.8588
607 0R0 0.8584
608 4XS 0.8582
609 ZZ3 0.8582
610 CAQ 0.8580
611 12M 0.8580
612 0R1 0.8580
613 2CH 0.8578
614 5OB 0.8572
615 AX7 0.8571
616 JZ9 0.8570
617 MPI 0.8570
618 SRO 0.8570
619 270 0.8570
620 3C1 0.8566
621 2FQ 0.8563
622 SXS 0.8562
623 0CT 0.8561
624 HX3 0.8561
625 XYL 0.8560
626 SHA 0.8560
627 M2K 0.8558
628 6KX 0.8554
629 QSH 0.8553
630 1XX 0.8550
631 IDM 0.8550
632 BZ3 0.8548
633 LZ1 0.8540
634 2MI 0.8539
635 DNA 0.8538
636 FBB 0.8531
637 SYV 0.8529
638 L3Q 0.8521
639 7ME 0.8520
640 4JP 0.8518
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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