Receptor
PDB id Resolution Class Description Source Keywords
4W57 1.68 Å EC: 3.2.1.17 T4 LYSOZYME L99A WITH N-BUTYLBENZENE BOUND ENTEROBACTERIA PHAGE T4 HYDROLASE
Ref.: HOMOLOGOUS LIGANDS ACCOMMODATED BY DISCRETE CONFORM A BURIED CAVITY. PROC.NATL.ACAD.SCI.USA V. 112 5039 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EPE A:201;
 Invalid;
 none;
 submit data
238.305 C8 H18 N2 O4 S C1CN(...
N4B A:200;
 Valid;
 Atoms found MORE than expected: % Diff = 2;
 Kd = 14 uM
134.218 C10 H14 CCCCc...
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: N4B; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 N4B 1 1
2 3H2 0.724138 0.833333
3 3GZ 0.677419 0.769231
4 3H0 0.607143 0.8
5 PYJ 0.464286 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: N4B; Similar ligands found: 529
No: Ligand Similarity coefficient
1 LT1 0.9881
2 PRA 0.9871
3 BNF 0.9815
4 PEL 0.9754
5 271 0.9754
6 PEA 0.9744
7 HY1 0.9740
8 264 0.9739
9 MNN 0.9718
10 PAC 0.9695
11 HCI 0.9685
12 268 0.9671
13 1DJ 0.9633
14 263 0.9629
15 49F 0.9623
16 MXN 0.9614
17 PBN 0.9607
18 QY9 0.9593
19 PBA 0.9573
20 B40 0.9558
21 FK8 0.9555
22 XIZ 0.9544
23 BHO 0.9520
24 CEE 0.9513
25 3QM 0.9502
26 FEH 0.9492
27 PHE 0.9489
28 I4B 0.9488
29 M4T 0.9488
30 J0Z 0.9478
31 PO6 0.9466
32 NFA 0.9466
33 SMN 0.9463
34 HIS 0.9454
35 URS 0.9452
36 K7M 0.9449
37 LYS 0.9417
38 GJZ 0.9409
39 F9P 0.9409
40 BPW 0.9406
41 ISZ 0.9405
42 2LP 0.9404
43 258 0.9398
44 JZ7 0.9395
45 HSM 0.9388
46 269 0.9385
47 RBJ 0.9384
48 7C3 0.9381
49 4FA 0.9379
50 HFA 0.9378
51 TPA 0.9371
52 9RW 0.9368
53 1LN 0.9367
54 PHU 0.9366
55 SSB 0.9364
56 RMN 0.9360
57 AEG 0.9359
58 AEF 0.9358
59 GLU 0.9356
60 YRL 0.9356
61 HC4 0.9355
62 HSO 0.9348
63 P80 0.9343
64 FBM 0.9343
65 MET 0.9338
66 URO 0.9337
67 NYL 0.9328
68 PMF 0.9326
69 I1E 0.9323
70 4HP 0.9322
71 HPP 0.9320
72 3HP 0.9319
73 SYC 0.9316
74 DLY 0.9307
75 GRO 0.9306
76 ORN 0.9304
77 R9M 0.9297
78 RSO 0.9294
79 TYL 0.9292
80 AKG 0.9290
81 M58 0.9287
82 SYG 0.9287
83 6PC 0.9285
84 PH3 0.9282
85 B85 0.9281
86 S0W 0.9279
87 LDP 0.9277
88 DPN 0.9272
89 TZE 0.9269
90 DGN 0.9265
91 CLT 0.9261
92 SS2 0.9259
93 CXP 0.9259
94 PZI 0.9259
95 S2P 0.9254
96 MUC 0.9252
97 AHC 0.9250
98 S8V 0.9249
99 CXF 0.9247
100 NIZ 0.9244
101 OHP 0.9244
102 BHH 0.9237
103 PPT 0.9236
104 N9J 0.9236
105 F06 0.9232
106 YPN 0.9230
107 PPY 0.9227
108 HF2 0.9227
109 FAN 0.9224
110 HPS 0.9223
111 OGA 0.9223
112 NLE 0.9222
113 MED 0.9221
114 KMT 0.9220
115 GLN 0.9220
116 SS1 0.9216
117 HL4 0.9214
118 A09 0.9213
119 BNS 0.9213
120 TYE 0.9212
121 173 0.9209
122 42J 0.9207
123 CFI 0.9204
124 LSQ 0.9199
125 SPA 0.9198
126 P7Y 0.9195
127 IZC 0.9194
128 8OZ 0.9192
129 NFM 0.9189
130 PMB 0.9189
131 DTY 0.9188
132 NCA 0.9187
133 FP1 0.9186
134 2HC 0.9186
135 P58 0.9183
136 LVD 0.9177
137 PBC 0.9175
138 BEN 0.9175
139 JZ4 0.9175
140 ICB 0.9172
141 BEZ 0.9172
142 DE5 0.9165
143 HHI 0.9165
144 9CL 0.9165
145 ZBT 0.9165
146 BAM 0.9164
147 R9S 0.9161
148 APG 0.9160
149 AS3 0.9160
150 BSX 0.9157
151 FBJ 0.9156
152 GOJ 0.9153
153 S2G 0.9151
154 1L5 0.9150
155 PRY 0.9147
156 PCA 0.9147
157 F90 0.9146
158 51F 0.9139
159 M6H 0.9138
160 9ON 0.9138
161 RJY 0.9137
162 MES 0.9133
163 Q9Z 0.9133
164 TZL 0.9131
165 COI 0.9129
166 UNU 0.9124
167 NIO 0.9123
168 4TB 0.9121
169 6FZ 0.9120
170 MSE 0.9118
171 SHI 0.9118
172 TYR 0.9118
173 3C4 0.9118
174 TIH 0.9113
175 MRZ 0.9109
176 261 0.9109
177 DIR 0.9108
178 54D 0.9105
179 2HG 0.9103
180 AG2 0.9102
181 PZA 0.9102
182 ONL 0.9101
183 B24 0.9098
184 DGL 0.9097
185 DHI 0.9091
186 ASP 0.9090
187 YCP 0.9088
188 O45 0.9085
189 N6C 0.9082
190 QSC 0.9082
191 AHN 0.9078
192 1P3 0.9078
193 XUL 0.9077
194 OTR 0.9077
195 ABN 0.9076
196 FB2 0.9074
197 0OC 0.9074
198 ASC 0.9073
199 NTN 0.9072
200 GWM 0.9072
201 QBM 0.9072
202 CUW 0.9072
203 1DU 0.9072
204 2CO 0.9068
205 DHY 0.9068
206 7N0 0.9066
207 NCT 0.9066
208 HHH 0.9065
209 5XA 0.9060
210 SRT 0.9059
211 SYN 0.9056
212 ENO 0.9056
213 EV0 0.9055
214 7WG 0.9050
215 VKC 0.9048
216 EDR 0.9043
217 R67 0.9042
218 DAV 0.9041
219 B2J 0.9041
220 2IT 0.9039
221 Q03 0.9038
222 VGL 0.9038
223 OOG 0.9037
224 4VY 0.9035
225 QMP 0.9032
226 SAF 0.9032
227 APY 0.9031
228 3PG 0.9029
229 PRO 0.9029
230 HDH 0.9028
231 M74 0.9027
232 9X7 0.9027
233 B3U 0.9023
234 OAA 0.9020
235 J9T 0.9012
236 T9G 0.9012
237 XBT 0.9009
238 61M 0.9006
239 SHO 0.9006
240 ONH 0.9004
241 DI6 0.9001
242 OHJ 0.9000
243 LMR 0.8999
244 JZ5 0.8998
245 RNS 0.8998
246 GGL 0.8996
247 M3H 0.8991
248 4NC 0.8990
249 IT2 0.8988
250 PCS 0.8988
251 MHN 0.8985
252 PG3 0.8983
253 HJH 0.8983
254 TYC 0.8982
255 DYT 0.8981
256 MLT 0.8978
257 M6W 0.8976
258 5WZ 0.8973
259 TLA 0.8972
260 XYL 0.8971
261 RAT 0.8970
262 33S 0.8968
263 069 0.8968
264 XM0 0.8967
265 RNT 0.8963
266 JFJ 0.8963
267 QH3 0.8960
268 1AB 0.8960
269 ACA 0.8959
270 HIC 0.8954
271 OMD 0.8951
272 KOJ 0.8951
273 FBV 0.8951
274 3LR 0.8949
275 R2P 0.8949
276 7BC 0.8947
277 MLZ 0.8946
278 0A9 0.8945
279 QUS 0.8944
280 AMQ 0.8944
281 GLO 0.8944
282 DAH 0.8942
283 B09 0.8942
284 11C 0.8940
285 1BN 0.8940
286 9YT 0.8938
287 PHI 0.8938
288 OSE 0.8938
289 TAR 0.8938
290 MHO 0.8936
291 AMC 0.8934
292 TAG 0.8932
293 BRH 0.8930
294 LNR 0.8930
295 BP9 0.8929
296 DEE 0.8926
297 PPR 0.8926
298 OCA 0.8925
299 DAL DAL 0.8925
300 TSS 0.8924
301 LYL 0.8923
302 2PG 0.8923
303 GLL 0.8921
304 URP 0.8919
305 SIN 0.8919
306 3OL 0.8918
307 RB5 0.8918
308 UN1 0.8912
309 ALE 0.8912
310 S24 0.8910
311 FA1 0.8910
312 SDD 0.8909
313 DHC 0.8908
314 TP5 0.8906
315 4JL 0.8905
316 6M4 0.8904
317 PEP 0.8903
318 3YP 0.8902
319 DS0 0.8901
320 8SZ 0.8900
321 3OM 0.8896
322 BCU 0.8895
323 SKJ 0.8895
324 SME 0.8895
325 SLZ 0.8895
326 282 0.8890
327 HCS 0.8889
328 XX2 0.8888
329 PBZ 0.8887
330 AC6 0.8886
331 HBA 0.8885
332 273 0.8885
333 ZGL 0.8885
334 NTU 0.8885
335 6Q3 0.8884
336 HIO 0.8884
337 OK7 0.8882
338 KMH 0.8881
339 1MR 0.8878
340 FPI 0.8876
341 GLY GLY 0.8876
342 PFF 0.8873
343 6NA 0.8872
344 KTA 0.8872
345 0VT 0.8870
346 SMV 0.8870
347 ASN 0.8870
348 2UB 0.8868
349 CMS 0.8866
350 GLY ALA 0.8866
351 HQ9 0.8865
352 NBE 0.8865
353 2FT 0.8863
354 AHR 0.8863
355 XCZ 0.8862
356 92K 0.8861
357 ISA 0.8858
358 SYM 0.8857
359 K6V 0.8856
360 VNJ 0.8856
361 SPV 0.8855
362 HBD 0.8855
363 NMJ 0.8854
364 TEO 0.8851
365 4CS 0.8851
366 CFA 0.8849
367 DOR 0.8848
368 LNO 0.8847
369 AL0 0.8846
370 HTX 0.8845
371 SAN 0.8845
372 MEQ 0.8844
373 4BF 0.8843
374 SEP 0.8842
375 OEG 0.8842
376 FUD 0.8842
377 A3M 0.8841
378 SNE 0.8839
379 53C 0.8838
380 GZL 0.8837
381 GAB 0.8836
382 SHV 0.8836
383 4PN 0.8834
384 SR1 0.8833
385 CRN 0.8833
386 3SK 0.8832
387 23J 0.8830
388 13P 0.8829
389 LEU 0.8829
390 BZ3 0.8828
391 M5E 0.8827
392 DHR 0.8827
393 FBA 0.8826
394 3AB 0.8826
395 XQI 0.8822
396 5FX 0.8821
397 40E 0.8820
398 LYN 0.8820
399 ZZ2 0.8814
400 HL5 0.8811
401 1PS 0.8810
402 SHA 0.8809
403 PEQ 0.8808
404 AC0 0.8808
405 AOS 0.8807
406 2AL 0.8805
407 2CL 0.8805
408 LFC 0.8805
409 5OB 0.8802
410 8U3 0.8801
411 RLG 0.8799
412 R8A 0.8798
413 2AS 0.8795
414 DHS 0.8794
415 MEV 0.8793
416 JZ1 0.8793
417 K6H 0.8793
418 9J3 0.8789
419 4VP 0.8789
420 PKU 0.8788
421 IOM 0.8788
422 7MU 0.8786
423 M45 0.8785
424 ORO 0.8784
425 1SA 0.8784
426 IXW 0.8784
427 45L 0.8783
428 HYA 0.8783
429 4NG 0.8782
430 3U4 0.8782
431 3HB 0.8781
432 NVU 0.8781
433 IYR 0.8779
434 1X4 0.8773
435 IAC 0.8773
436 3CR 0.8772
437 KP6 0.8770
438 KDG 0.8770
439 5XC 0.8768
440 56D 0.8768
441 GUA 0.8765
442 HYP 0.8764
443 TZM 0.8763
444 EDG 0.8762
445 HHA 0.8759
446 MZT 0.8758
447 G3H 0.8757
448 7A8 0.8752
449 ALA ALA 0.8752
450 3OC 0.8748
451 AEH 0.8747
452 69O 0.8741
453 QDK 0.8739
454 RUJ 0.8739
455 CSS 0.8738
456 7OD 0.8737
457 HVQ 0.8736
458 HG3 0.8734
459 RUY 0.8734
460 G3P 0.8733
461 4RW 0.8733
462 CCE 0.8733
463 HPT 0.8732
464 3HG 0.8731
465 OKG 0.8727
466 A29 0.8724
467 FUM 0.8719
468 SD4 0.8718
469 EHM 0.8717
470 9RH 0.8717
471 XLS 0.8707
472 C2A 0.8706
473 2BX 0.8702
474 449 0.8700
475 9R5 0.8700
476 ITN 0.8699
477 NF3 0.8699
478 ROR 0.8692
479 3BU 0.8687
480 JFM 0.8686
481 MTL 0.8683
482 YOF 0.8683
483 HPN 0.8682
484 0JD 0.8679
485 0V5 0.8678
486 NLP 0.8676
487 8GC 0.8676
488 2EZ 0.8672
489 RIB 0.8671
490 3AL 0.8670
491 PGH 0.8669
492 650 0.8666
493 ILE 0.8664
494 DZA 0.8660
495 SOL 0.8658
496 4MV 0.8657
497 GBN 0.8656
498 B3M 0.8655
499 HWD 0.8647
500 152 0.8646
501 1SH 0.8644
502 EOL 0.8640
503 MQB 0.8637
504 THE 0.8636
505 FHC 0.8633
506 15N 0.8629
507 TZP 0.8627
508 RQD 0.8619
509 5OY 0.8616
510 9KH 0.8611
511 M75 0.8611
512 PRZ 0.8609
513 SB7 0.8603
514 UGC 0.8602
515 8GL 0.8601
516 2EH 0.8599
517 DMV 0.8599
518 MAH 0.8598
519 PG0 0.8597
520 TOH 0.8592
521 IP8 0.8582
522 RP3 0.8574
523 2JJ 0.8571
524 BVC 0.8568
525 CLU 0.8563
526 GZ3 0.8555
527 H95 0.8552
528 ACH 0.8536
529 9YL 0.8523
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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