Receptor
PDB id Resolution Class Description Source Keywords
184L 1.8 Å EC: 3.2.1.17 SPECIFICITY OF LIGAND BINDING IN A BURIED NON-POLAR CAVITY O LYSOZYME: LINKAGE OF DYNAMICS AND STRUCTURAL PLASTICITY ENTEROBACTERIA PHAGE T4 HYDROLASE (O-GLYCOSYL)
Ref.: SPECIFICITY OF LIGAND BINDING IN A BURIED NONPOLAR T4 LYSOZYME: LINKAGE OF DYNAMICS AND STRUCTURAL PLA BIOCHEMISTRY V. 34 8576 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:173;
A:178;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
HED A:170;
 Invalid;
 none;
 submit data
154.251 C4 H10 O2 S2 C(CSS...
I4B A:401;
 Valid;
 none;
 Ka = 51000 M^-1
134.218 C10 H14 CC(C)...
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: I4B; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 I4B 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: I4B; Similar ligands found: 662
No: Ligand Similarity coefficient
1 M4T 0.9975
2 PAC 0.9881
3 QY9 0.9830
4 IZC 0.9817
5 PHU 0.9707
6 SPA 0.9676
7 URS 0.9644
8 271 0.9636
9 AKG 0.9619
10 HPS 0.9612
11 PHE 0.9596
12 SYC 0.9593
13 TYL 0.9593
14 3QM 0.9589
15 PEA 0.9578
16 K7M 0.9571
17 B85 0.9571
18 PZI 0.9563
19 PMF 0.9556
20 PEL 0.9552
21 GRO 0.9545
22 4HP 0.9542
23 HY1 0.9536
24 B40 0.9534
25 MUC 0.9531
26 AEG 0.9520
27 OHP 0.9517
28 OGA 0.9514
29 3HP 0.9512
30 CEE 0.9494
31 R9S 0.9493
32 GLU 0.9489
33 N4B 0.9488
34 173 0.9483
35 268 0.9476
36 HIS 0.9473
37 I1E 0.9469
38 SMN 0.9459
39 DGL 0.9457
40 BNF 0.9455
41 RMN 0.9452
42 BHO 0.9449
43 HSM 0.9429
44 258 0.9421
45 FK8 0.9420
46 9RW 0.9414
47 TPA 0.9414
48 49F 0.9405
49 RBJ 0.9397
50 IOM 0.9393
51 8OZ 0.9381
52 QMP 0.9379
53 TZE 0.9377
54 GJZ 0.9373
55 ICB 0.9368
56 DGN 0.9365
57 FEH 0.9359
58 OK7 0.9359
59 YRL 0.9357
60 AEF 0.9355
61 GLN 0.9355
62 CXF 0.9354
63 PRA 0.9352
64 4FA 0.9343
65 9ON 0.9338
66 3C4 0.9332
67 TYE 0.9332
68 PCA 0.9332
69 FB2 0.9330
70 NYL 0.9330
71 JZ7 0.9310
72 ISZ 0.9309
73 R9M 0.9307
74 LT1 0.9307
75 RSO 0.9307
76 PO6 0.9305
77 1DJ 0.9305
78 HC4 0.9303
79 PMB 0.9302
80 JZ4 0.9300
81 263 0.9299
82 M3H 0.9295
83 2IT 0.9291
84 GGL 0.9291
85 2HG 0.9291
86 S2G 0.9289
87 2LP 0.9289
88 MLT 0.9288
89 1LN 0.9283
90 HSO 0.9282
91 MNN 0.9272
92 BSX 0.9270
93 SS1 0.9269
94 MXN 0.9257
95 SIN 0.9253
96 51F 0.9253
97 SEP 0.9252
98 OAA 0.9251
99 MHO 0.9250
100 1DU 0.9248
101 DHY 0.9246
102 M58 0.9244
103 NIZ 0.9243
104 MRZ 0.9241
105 HFA 0.9241
106 COI 0.9238
107 GLY GLY 0.9238
108 DS0 0.9237
109 F9P 0.9227
110 PRY 0.9224
111 NCT 0.9219
112 ASP 0.9218
113 PBA 0.9216
114 4RW 0.9216
115 PYJ 0.9215
116 CXP 0.9210
117 NFA 0.9201
118 ONL 0.9198
119 J0Z 0.9197
120 YCP 0.9197
121 261 0.9195
122 BAM 0.9194
123 Q03 0.9193
124 KTA 0.9189
125 HCI 0.9182
126 7WG 0.9177
127 2PG 0.9176
128 CFI 0.9175
129 264 0.9173
130 PBC 0.9172
131 FA1 0.9172
132 M45 0.9172
133 O45 0.9172
134 PEP 0.9169
135 OTR 0.9167
136 SS2 0.9166
137 OEG 0.9162
138 GWM 0.9162
139 269 0.9162
140 DHS 0.9159
141 TZL 0.9157
142 9CL 0.9157
143 S2P 0.9155
144 ABN 0.9151
145 SHI 0.9151
146 LMR 0.9149
147 XBT 0.9148
148 M6W 0.9148
149 A09 0.9148
150 JZ5 0.9145
151 SYN 0.9143
152 FAN 0.9141
153 GUA 0.9139
154 ORN 0.9136
155 6PC 0.9136
156 LDP 0.9134
157 DPN 0.9133
158 URO 0.9132
159 FBM 0.9130
160 QSC 0.9130
161 PEQ 0.9124
162 92K 0.9123
163 P58 0.9121
164 ORO 0.9119
165 2AL 0.9118
166 B24 0.9118
167 PPY 0.9118
168 Q02 0.9116
169 BEZ 0.9115
170 APY 0.9114
171 OMD 0.9112
172 PRO 0.9111
173 PH3 0.9108
174 BNS 0.9107
175 HHH 0.9106
176 NLE 0.9106
177 2CL 0.9106
178 S8V 0.9105
179 3OC 0.9102
180 FP1 0.9097
181 SPV 0.9094
182 FBJ 0.9089
183 54D 0.9084
184 A29 0.9084
185 BEN 0.9084
186 APG 0.9083
187 T9G 0.9083
188 DAL DAL 0.9083
189 HDH 0.9082
190 UNU 0.9082
191 4PN 0.9079
192 7A8 0.9076
193 0OC 0.9073
194 XIZ 0.9073
195 ALA ALA 0.9066
196 4JT 0.9066
197 TLA 0.9065
198 3YP 0.9064
199 HF2 0.9063
200 PIM 0.9063
201 PBN 0.9061
202 6FZ 0.9060
203 42J 0.9060
204 SSB 0.9059
205 1P3 0.9055
206 23J 0.9054
207 FB1 0.9052
208 AOT 0.9052
209 TCA 0.9048
210 3LR 0.9044
211 BNL 0.9044
212 ZBT 0.9043
213 SHA 0.9040
214 TIH 0.9040
215 NIO 0.9038
216 NTN 0.9037
217 HQ9 0.9036
218 DOR 0.9034
219 SAF 0.9032
220 ZGL 0.9031
221 KOJ 0.9030
222 2RH 0.9029
223 4MV 0.9028
224 FBV 0.9028
225 ASN 0.9026
226 NCA 0.9025
227 IT2 0.9021
228 7N0 0.9019
229 NBE 0.9017
230 4NC 0.9017
231 GVG 0.9017
232 4SX 0.9017
233 1DV 0.9015
234 HBD 0.9014
235 R2P 0.9013
236 JF6 0.9013
237 URP 0.9012
238 ASC 0.9010
239 2FT 0.9009
240 2CO 0.9009
241 717 0.9003
242 AMC 0.9002
243 3PG 0.9001
244 J9T 0.9001
245 TYR 0.9001
246 HNK 0.9001
247 3HG 0.9000
248 51R 0.9000
249 FCR 0.8998
250 MEQ 0.8997
251 FBW 0.8996
252 DHI 0.8995
253 YPN 0.8994
254 DE5 0.8994
255 VGL 0.8993
256 R67 0.8993
257 PZA 0.8992
258 PRZ 0.8991
259 RUY 0.8990
260 LYS 0.8989
261 RNS 0.8989
262 CRN 0.8987
263 JFJ 0.8984
264 LYL 0.8983
265 MET 0.8981
266 XIY 0.8980
267 K34 0.8980
268 TAR 0.8977
269 M6H 0.8977
270 4JL 0.8973
271 MED 0.8973
272 HBA 0.8972
273 GLL 0.8969
274 4P5 0.8968
275 SRT 0.8968
276 AL0 0.8968
277 NPO 0.8967
278 PHB 0.8967
279 9X7 0.8966
280 P7Y 0.8965
281 MTL 0.8965
282 SYG 0.8964
283 NBZ 0.8963
284 MES 0.8959
285 S24 0.8957
286 SAN 0.8956
287 7C3 0.8955
288 PAH 0.8955
289 MSR 0.8953
290 HHI 0.8950
291 1M2 0.8949
292 4CS 0.8949
293 HYP 0.8948
294 5XB 0.8947
295 TSU 0.8947
296 XCZ 0.8946
297 069 0.8945
298 RNT 0.8944
299 K6H 0.8943
300 PGA 0.8942
301 0V5 0.8941
302 Q9Z 0.8941
303 DYT 0.8938
304 TFB 0.8937
305 HBX 0.8937
306 PPR 0.8935
307 FPI 0.8934
308 HL5 0.8933
309 N2Z 0.8931
310 KMT 0.8926
311 XM0 0.8925
312 KMH 0.8925
313 4J8 0.8924
314 PY7 0.8920
315 AC6 0.8918
316 UGC 0.8917
317 DIR 0.8917
318 1AB 0.8916
319 BHH 0.8914
320 1Y6 0.8914
321 R2B 0.8913
322 P72 0.8910
323 PTU 0.8910
324 AS3 0.8909
325 40E 0.8907
326 BP9 0.8906
327 HY3 0.8906
328 EHM 0.8901
329 CMS 0.8897
330 CLT 0.8897
331 VKC 0.8896
332 SOR 0.8895
333 2BX 0.8894
334 EV0 0.8893
335 ISA 0.8893
336 SR1 0.8892
337 J9N 0.8892
338 AAS 0.8887
339 PAB 0.8886
340 8U3 0.8886
341 45L 0.8885
342 QUS 0.8885
343 FA3 0.8884
344 LEU 0.8882
345 SME 0.8882
346 4VP 0.8880
347 FBA 0.8877
348 FUM 0.8876
349 FBS 0.8876
350 97T 0.8875
351 C2B 0.8874
352 8K2 0.8874
353 HDA 0.8873
354 9RH 0.8871
355 52C 0.8871
356 SNE 0.8870
357 GLO 0.8867
358 PIY 0.8867
359 G3H 0.8867
360 XUL 0.8866
361 BPW 0.8865
362 T2C 0.8865
363 AX3 0.8863
364 CPZ 0.8863
365 RAT 0.8863
366 PBZ 0.8862
367 HIO 0.8861
368 RJY 0.8860
369 152 0.8859
370 3AL 0.8858
371 69O 0.8858
372 AC0 0.8856
373 INO 0.8856
374 1MR 0.8855
375 0VT 0.8855
376 13P 0.8854
377 P80 0.8853
378 RUJ 0.8852
379 GZL 0.8851
380 AMQ 0.8849
381 LNR 0.8848
382 9J3 0.8848
383 9KH 0.8848
384 449 0.8848
385 7MU 0.8846
386 GAB 0.8844
387 3V4 0.8840
388 M74 0.8840
389 HHA 0.8840
390 ICF 0.8840
391 282 0.8839
392 2BG 0.8839
393 2AS 0.8839
394 SD4 0.8836
395 3NT 0.8834
396 N9J 0.8834
397 J9Q 0.8834
398 AHB 0.8833
399 1WC 0.8832
400 LNO 0.8830
401 FOC 0.8828
402 ABV 0.8828
403 M5E 0.8827
404 4VY 0.8826
405 R8A 0.8825
406 3SL 0.8825
407 33S 0.8824
408 IFM 0.8824
409 HCS 0.8821
410 3AB 0.8821
411 K5W 0.8821
412 C2A 0.8820
413 HPP 0.8819
414 BE2 0.8818
415 KP6 0.8818
416 1GP 0.8818
417 HIC 0.8816
418 SYM 0.8816
419 LSQ 0.8816
420 RBL 0.8816
421 IXW 0.8814
422 OVV 0.8809
423 TYC 0.8808
424 SAL 0.8805
425 HJH 0.8805
426 ISD 0.8805
427 TEO 0.8804
428 GP9 0.8804
429 SHO 0.8802
430 DHB 0.8801
431 HX2 0.8801
432 DTY 0.8801
433 HVQ 0.8800
434 GLY ALA 0.8795
435 4WL 0.8795
436 HL4 0.8793
437 GOJ 0.8793
438 GZ3 0.8792
439 1SA 0.8791
440 MZ0 0.8791
441 4LV 0.8790
442 PJL 0.8788
443 OOG 0.8788
444 5FX 0.8785
445 JRB 0.8785
446 QIC 0.8784
447 LFC 0.8784
448 SOL 0.8784
449 AHC 0.8783
450 PRS 0.8782
451 5AC 0.8781
452 MZW 0.8779
453 DAS 0.8779
454 2UB 0.8778
455 IQ0 0.8777
456 DAV 0.8775
457 PGH 0.8772
458 MSE 0.8771
459 3HB 0.8770
460 6TZ 0.8769
461 4MA 0.8769
462 2PC 0.8768
463 6NA 0.8767
464 XX2 0.8767
465 OKG 0.8766
466 GLC 0.8765
467 EDG 0.8765
468 PPT 0.8765
469 XYL 0.8764
470 RB5 0.8764
471 3S5 0.8764
472 SC2 0.8762
473 EKZ 0.8762
474 53C 0.8762
475 DI6 0.8760
476 JZ1 0.8760
477 SNU 0.8760
478 JYD 0.8758
479 ENO 0.8758
480 EDR 0.8758
481 AX7 0.8756
482 1BN 0.8755
483 4ZA 0.8755
484 JZ3 0.8755
485 JBN 0.8755
486 NFM 0.8754
487 PG3 0.8754
488 1X4 0.8750
489 BRH 0.8750
490 C1M 0.8749
491 7Q1 0.8748
492 F06 0.8748
493 DFB 0.8748
494 AMH 0.8748
495 L5V 0.8747
496 L99 0.8745
497 HNH 0.8745
498 AHR 0.8744
499 XQI 0.8742
500 DHK 0.8742
501 4NG 0.8742
502 RM1 0.8741
503 RLG 0.8741
504 CFA 0.8740
505 HGA 0.8740
506 X0V 0.8738
507 AMS 0.8738
508 PKU 0.8737
509 IFP 0.8736
510 SJ5 0.8736
511 ROR 0.8736
512 41K 0.8734
513 H95 0.8733
514 C5A 0.8732
515 CCE 0.8731
516 9YL 0.8731
517 GYE 0.8728
518 XLS 0.8728
519 OHG 0.8727
520 S0W 0.8727
521 FUD 0.8726
522 JKE 0.8725
523 HYA 0.8724
524 4XR 0.8723
525 IP0 0.8722
526 BCU 0.8722
527 GZQ 0.8721
528 2HO 0.8720
529 HSE 0.8719
530 PSE 0.8718
531 2MI 0.8717
532 9TW 0.8715
533 93K 0.8714
534 P9P 0.8711
535 HQJ 0.8710
536 I38 0.8709
537 57O 0.8708
538 MLE 0.8708
539 R1X 0.8707
540 G3P 0.8705
541 36Y 0.8704
542 PLU 0.8704
543 NOJ 0.8703
544 XSP 0.8702
545 6NT 0.8701
546 2XX 0.8701
547 RIB 0.8700
548 7QS 0.8700
549 DGJ 0.8700
550 3SK 0.8698
551 FHC 0.8696
552 ILE 0.8695
553 3BU 0.8695
554 DQA 0.8694
555 61M 0.8694
556 VNJ 0.8694
557 2TQ 0.8692
558 PYF 0.8690
559 PCS 0.8688
560 NM2 0.8688
561 AHN 0.8687
562 PHI 0.8686
563 SHF 0.8685
564 GBN 0.8684
565 1XA 0.8684
566 DBH 0.8684
567 CHB 0.8683
568 4BF 0.8683
569 XYH 0.8682
570 HXY 0.8681
571 5WZ 0.8676
572 TSR 0.8674
573 4XV 0.8671
574 GPJ 0.8668
575 GPF 0.8668
576 3U4 0.8666
577 WCE 0.8664
578 LCN 0.8663
579 MYJ 0.8663
580 CS2 0.8662
581 R20 0.8661
582 MR1 0.8661
583 NNO 0.8660
584 H8N 0.8660
585 GAG 0.8656
586 270 0.8652
587 4LR 0.8651
588 B09 0.8650
589 P92 0.8650
590 OXZ 0.8648
591 F4E 0.8647
592 NM3 0.8643
593 2EZ 0.8642
594 BE7 0.8640
595 XXG 0.8640
596 KDF 0.8639
597 1WD 0.8637
598 B2J 0.8634
599 TZM 0.8630
600 KDG 0.8630
601 BDP 0.8626
602 N3W 0.8626
603 7VP 0.8624
604 SWA 0.8623
605 SDD 0.8622
606 GAL 0.8622
607 UA5 0.8620
608 TAG 0.8618
609 FQI 0.8615
610 AEH 0.8614
611 2F6 0.8612
612 GIF 0.8610
613 AZF 0.8607
614 G4D 0.8607
615 IMR 0.8606
616 0A9 0.8605
617 BZ3 0.8605
618 SKM 0.8605
619 5OB 0.8603
620 DAH 0.8603
621 MEV 0.8600
622 CHH 0.8599
623 IAC 0.8598
624 RTK 0.8598
625 278 0.8598
626 FF3 0.8597
627 286 0.8595
628 IF7 0.8593
629 CLU 0.8586
630 HHT 0.8586
631 FHB 0.8585
632 ES6 0.8585
633 SW7 0.8584
634 DPR 0.8584
635 4A3 0.8580
636 DE3 0.8580
637 1SH 0.8578
638 AGK 0.8576
639 AG2 0.8575
640 LDU 0.8575
641 5XC 0.8574
642 24B 0.8574
643 YOF 0.8574
644 A5E 0.8573
645 ODO 0.8573
646 C21 0.8569
647 BZX 0.8566
648 E4P 0.8559
649 2EH 0.8555
650 SDF 0.8553
651 PC 0.8553
652 0LH 0.8549
653 9SE 0.8549
654 7WV 0.8543
655 505 0.8542
656 KTJ 0.8536
657 GCO 0.8530
658 BVG 0.8528
659 ASO 0.8526
660 MP5 0.8519
661 60P 0.8517
662 FUB 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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