Receptor
PDB id Resolution Class Description Source Keywords
2RBN 1.29 Å EC: 3.2.1.17 N-PHENYLGLYCINONITRILE IN COMPLEX WITH T4 LYSOZYME L99A/M102 ENTEROBACTERIA PHAGE T4 PROTEIN CAVITIES HYDROLASE
Ref.: RESCORING DOCKING HIT LISTS FOR MODEL CAVITY SITES: PREDICTIONS AND EXPERIMENTAL TESTING. J.MOL.BIOL. V. 377 914 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
264 A:1001;
 Valid;
 none;
 submit data
132.163 C8 H8 N2 c1ccc...
PO4 A:2001;
 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: 264; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 264 1 1
2 NYL 0.405405 0.636364
Similar Ligands (3D)
Ligand no: 1; Ligand: 264; Similar ligands found: 580
No: Ligand Similarity coefficient
1 268 0.9801
2 258 0.9783
3 N4B 0.9739
4 MXN 0.9734
5 MNN 0.9717
6 PRA 0.9694
7 HC4 0.9680
8 1DJ 0.9675
9 BNF 0.9653
10 PEA 0.9649
11 LT1 0.9640
12 AEF 0.9605
13 CXF 0.9600
14 ISZ 0.9597
15 GJZ 0.9597
16 PHE 0.9592
17 K7M 0.9589
18 BHO 0.9560
19 B40 0.9527
20 PO6 0.9526
21 JZ7 0.9522
22 49F 0.9516
23 SSB 0.9513
24 I1E 0.9502
25 HY1 0.9490
26 PEL 0.9481
27 F9P 0.9471
28 S8V 0.9462
29 FEH 0.9455
30 FK8 0.9454
31 FBM 0.9449
32 RBJ 0.9447
33 HCI 0.9439
34 CFI 0.9435
35 263 0.9434
36 XIZ 0.9433
37 NIZ 0.9432
38 CEE 0.9431
39 FAN 0.9427
40 717 0.9426
41 4FA 0.9423
42 YRL 0.9422
43 URO 0.9407
44 BPW 0.9405
45 3QM 0.9403
46 271 0.9401
47 LDP 0.9401
48 PBA 0.9394
49 DE5 0.9393
50 YPN 0.9385
51 DHR 0.9380
52 PBN 0.9375
53 OGA 0.9370
54 FBJ 0.9368
55 AKG 0.9358
56 KMT 0.9357
57 3H2 0.9351
58 J0Z 0.9348
59 ONH 0.9348
60 S2G 0.9344
61 TYL 0.9340
62 PAC 0.9336
63 3YP 0.9332
64 URS 0.9331
65 7C3 0.9331
66 TYR 0.9328
67 MET 0.9324
68 F4E 0.9318
69 QY9 0.9308
70 ORN 0.9308
71 XBT 0.9306
72 2BG 0.9305
73 XIY 0.9302
74 173 0.9300
75 2HG 0.9295
76 2LP 0.9279
77 CXP 0.9279
78 PPY 0.9274
79 DHY 0.9272
80 BEZ 0.9271
81 ICB 0.9266
82 LNR 0.9261
83 HSM 0.9261
84 8OZ 0.9253
85 HPP 0.9252
86 QBM 0.9252
87 P80 0.9251
88 6FZ 0.9251
89 HDH 0.9248
90 AHC 0.9247
91 OTR 0.9246
92 TSS 0.9236
93 PIM 0.9234
94 42J 0.9234
95 PPT 0.9234
96 AHN 0.9232
97 SMN 0.9226
98 4HP 0.9225
99 069 0.9218
100 DHC 0.9218
101 PHU 0.9215
102 GLN 0.9212
103 HL4 0.9212
104 S0W 0.9212
105 54D 0.9210
106 NLE 0.9202
107 LSQ 0.9200
108 P7Y 0.9200
109 2HC 0.9195
110 9RW 0.9191
111 FP1 0.9189
112 SHA 0.9183
113 GOJ 0.9178
114 NFM 0.9174
115 LYS 0.9173
116 DLY 0.9173
117 I4B 0.9173
118 PBC 0.9172
119 1LN 0.9169
120 261 0.9168
121 TZL 0.9167
122 BNS 0.9159
123 M4T 0.9159
124 BEN 0.9156
125 PIY 0.9155
126 DHB 0.9155
127 RSO 0.9150
128 HFA 0.9150
129 2CO 0.9150
130 AEG 0.9149
131 8ZE 0.9148
132 JFJ 0.9146
133 T9G 0.9146
134 TPA 0.9142
135 4VY 0.9141
136 DIR 0.9137
137 HBD 0.9137
138 ZBT 0.9131
139 TYE 0.9130
140 N9J 0.9128
141 GLU 0.9127
142 BSX 0.9126
143 7N0 0.9126
144 M58 0.9125
145 7MU 0.9125
146 MES 0.9121
147 P58 0.9121
148 JZ4 0.9119
149 NTN 0.9119
150 F90 0.9116
151 AL0 0.9113
152 KTA 0.9111
153 NFA 0.9110
154 RNS 0.9110
155 NCA 0.9110
156 HSO 0.9108
157 61M 0.9106
158 QMP 0.9102
159 F06 0.9101
160 PHB 0.9099
161 MR1 0.9097
162 RNT 0.9096
163 3HP 0.9094
164 PH3 0.9093
165 A09 0.9091
166 PRY 0.9089
167 2FY 0.9089
168 HBA 0.9089
169 9CL 0.9087
170 XM0 0.9085
171 HHH 0.9085
172 FB2 0.9085
173 NPO 0.9084
174 ACA 0.9084
175 TZE 0.9084
176 3OL 0.9083
177 HIS 0.9082
178 GRO 0.9082
179 BAM 0.9080
180 4ZD 0.9076
181 Q9Z 0.9076
182 ALE 0.9075
183 BHH 0.9074
184 NIO 0.9072
185 4VP 0.9072
186 AC0 0.9071
187 XDE 0.9070
188 RMN 0.9069
189 BCU 0.9065
190 3OC 0.9063
191 AX7 0.9063
192 XQI 0.9060
193 B09 0.9057
194 1BN 0.9057
195 1Y6 0.9056
196 JZ5 0.9055
197 N6C 0.9054
198 DAV 0.9053
199 0LH 0.9050
200 7WG 0.9050
201 SAF 0.9049
202 B2J 0.9049
203 HF2 0.9047
204 LYL 0.9046
205 AMC 0.9044
206 ABV 0.9043
207 VKC 0.9042
208 PYJ 0.9039
209 L99 0.9038
210 AX3 0.9033
211 B85 0.9031
212 36M 0.9029
213 TSR 0.9028
214 OHJ 0.9025
215 UNU 0.9025
216 DHI 0.9023
217 E35 0.9022
218 6Q3 0.9021
219 AG2 0.9020
220 ABN 0.9016
221 PMB 0.9016
222 R2P 0.9013
223 269 0.9012
224 23J 0.9012
225 FBA 0.9007
226 3C4 0.9005
227 5NI 0.9005
228 APG 0.9004
229 MUC 0.9003
230 7BC 0.9003
231 SAN 0.9003
232 SHV 0.9000
233 R20 0.8998
234 ASC 0.8997
235 6PC 0.8997
236 KOJ 0.8996
237 AS3 0.8995
238 VGL 0.8989
239 TAG 0.8987
240 HL5 0.8985
241 PZI 0.8985
242 TIH 0.8984
243 SHI 0.8982
244 M6H 0.8982
245 2IT 0.8980
246 EV0 0.8980
247 SS2 0.8980
248 HPN 0.8978
249 OAA 0.8977
250 AC6 0.8976
251 SYN 0.8975
252 92K 0.8974
253 R9M 0.8974
254 AAN 0.8973
255 4JL 0.8970
256 XYL 0.8968
257 RB5 0.8968
258 PG3 0.8967
259 EOL 0.8967
260 AOS 0.8966
261 DPN 0.8962
262 IAC 0.8962
263 4NC 0.8962
264 C2B 0.8961
265 QSC 0.8961
266 PZA 0.8959
267 MLT 0.8955
268 MLZ 0.8955
269 LVD 0.8953
270 SPA 0.8953
271 SYG 0.8953
272 4J8 0.8952
273 OOG 0.8951
274 RJY 0.8950
275 A29 0.8950
276 4JM 0.8950
277 LYN 0.8949
278 SD4 0.8948
279 M3H 0.8942
280 HPS 0.8936
281 DEE 0.8936
282 1MR 0.8935
283 H4E 0.8934
284 S24 0.8932
285 J9Q 0.8931
286 53C 0.8929
287 650 0.8929
288 SDD 0.8927
289 1L5 0.8926
290 LMR 0.8923
291 DGL 0.8921
292 SS1 0.8920
293 OK7 0.8920
294 GZL 0.8918
295 RBL 0.8918
296 OHP 0.8917
297 TSU 0.8917
298 HIC 0.8912
299 PMF 0.8907
300 6NA 0.8907
301 SHO 0.8906
302 BP9 0.8905
303 EYV 0.8905
304 B3U 0.8903
305 NVU 0.8902
306 5XA 0.8902
307 GAB 0.8901
308 LEU 0.8901
309 FBS 0.8900
310 DGN 0.8900
311 3BU 0.8899
312 SRT 0.8898
313 S2P 0.8898
314 HBX 0.8898
315 SYC 0.8897
316 AEH 0.8895
317 R9S 0.8892
318 M45 0.8890
319 AAS 0.8890
320 H7Y 0.8890
321 DHS 0.8889
322 PKU 0.8887
323 HMH 0.8883
324 11C 0.8882
325 OMD 0.8881
326 2BX 0.8879
327 5WZ 0.8873
328 3AB 0.8870
329 MQB 0.8870
330 M74 0.8870
331 GLO 0.8869
332 PFF 0.8868
333 NCT 0.8868
334 3SK 0.8867
335 ASP 0.8867
336 L5V 0.8865
337 VNJ 0.8864
338 TLA 0.8863
339 SR1 0.8862
340 Q02 0.8860
341 I3E 0.8860
342 1DU 0.8859
343 YZM 0.8858
344 9R5 0.8858
345 FPI 0.8858
346 BE2 0.8857
347 8WT 0.8857
348 SRO 0.8857
349 GUA 0.8856
350 7OD 0.8855
351 UN1 0.8854
352 CFA 0.8854
353 MED 0.8852
354 9X7 0.8851
355 ICO 0.8851
356 DTY 0.8849
357 4SX 0.8848
358 GLY ALA 0.8847
359 SAL 0.8847
360 1SA 0.8845
361 56D 0.8844
362 4BF 0.8844
363 33S 0.8841
364 JB8 0.8840
365 PHI 0.8836
366 XLS 0.8834
367 AMS 0.8833
368 EDR 0.8832
369 SME 0.8832
370 ONL 0.8831
371 GVG 0.8826
372 6M4 0.8826
373 EN1 0.8826
374 YCP 0.8824
375 FBW 0.8821
376 FQI 0.8821
377 2MI 0.8821
378 EGR 0.8820
379 APY 0.8820
380 X0V 0.8820
381 OKG 0.8819
382 COI 0.8818
383 MSE 0.8816
384 0VT 0.8816
385 3HG 0.8815
386 GGL 0.8814
387 4TB 0.8813
388 MS9 0.8813
389 282 0.8811
390 FUM 0.8810
391 8XL 0.8810
392 XUL 0.8810
393 PG0 0.8809
394 4SD 0.8809
395 3SL 0.8809
396 MEQ 0.8807
397 ASN 0.8806
398 0JD 0.8806
399 GWM 0.8805
400 CUW 0.8804
401 SIN 0.8803
402 7VP 0.8802
403 PZM 0.8801
404 4PN 0.8799
405 ENO 0.8799
406 ODO 0.8798
407 PYF 0.8797
408 3U4 0.8797
409 MHN 0.8797
410 IT2 0.8795
411 3AL 0.8795
412 1A7 0.8795
413 FCR 0.8794
414 16D 0.8794
415 NLP 0.8792
416 NTU 0.8791
417 MZW 0.8790
418 97T 0.8789
419 SOR 0.8786
420 1X4 0.8786
421 TEO 0.8784
422 BHA 0.8783
423 B24 0.8781
424 TH7 0.8780
425 3LR 0.8779
426 DFB 0.8778
427 3HB 0.8775
428 15N 0.8774
429 G4D 0.8773
430 51F 0.8773
431 2AL 0.8771
432 IZC 0.8770
433 DI6 0.8767
434 TP5 0.8765
435 270 0.8763
436 Q03 0.8757
437 NMJ 0.8756
438 GLY GLY 0.8754
439 JDN 0.8754
440 4CS 0.8750
441 4FH 0.8750
442 MHO 0.8748
443 HMU 0.8748
444 PSJ 0.8746
445 40E 0.8744
446 JF6 0.8742
447 AHR 0.8741
448 IXW 0.8740
449 DGJ 0.8740
450 LPK 0.8739
451 24B 0.8738
452 EKZ 0.8738
453 DOB 0.8737
454 HIO 0.8735
455 K6V 0.8735
456 HQ9 0.8733
457 I2E 0.8732
458 5XB 0.8731
459 KP6 0.8730
460 TL6 0.8729
461 DBH 0.8727
462 OHG 0.8725
463 N2Z 0.8724
464 PRO 0.8724
465 YOF 0.8721
466 BDP 0.8718
467 C2A 0.8715
468 M5E 0.8714
469 ZZ3 0.8713
470 G3P 0.8713
471 4XV 0.8712
472 JZ3 0.8711
473 A3M 0.8710
474 NBE 0.8709
475 TZM 0.8707
476 HJH 0.8707
477 IPB 0.8705
478 D1X 0.8704
479 RAT 0.8703
480 NSP 0.8698
481 8U3 0.8694
482 PY7 0.8693
483 XCZ 0.8692
484 8GL 0.8692
485 OCA 0.8692
486 IOP 0.8691
487 0OC 0.8689
488 0L1 0.8684
489 XDK 0.8684
490 2EC 0.8683
491 4XR 0.8682
492 SOL 0.8682
493 2PG 0.8681
494 FUD 0.8681
495 FHC 0.8680
496 IFM 0.8679
497 LCN 0.8679
498 FA0 0.8679
499 9BF 0.8677
500 IFP 0.8676
501 1GP 0.8675
502 ZZZ 0.8673
503 DAH 0.8669
504 13P 0.8668
505 KQY 0.8666
506 SYM 0.8665
507 449 0.8665
508 MEV 0.8664
509 MNP 0.8659
510 PEP 0.8658
511 FBV 0.8658
512 J4K 0.8656
513 KDG 0.8655
514 GO8 0.8655
515 DS0 0.8654
516 51R 0.8652
517 1CO 0.8651
518 SMV 0.8651
519 A8C 0.8650
520 KMH 0.8649
521 DAS 0.8648
522 ZZT 0.8648
523 F52 0.8645
524 TAR 0.8645
525 EMZ 0.8644
526 PEQ 0.8644
527 G3H 0.8643
528 2F6 0.8641
529 5RN 0.8641
530 CN0 0.8640
531 JZ1 0.8638
532 NOJ 0.8637
533 1AB 0.8633
534 IP0 0.8631
535 MAH 0.8629
536 YIE 0.8628
537 YTX 0.8626
538 GLC 0.8624
539 PJL 0.8622
540 2CL 0.8620
541 2EH 0.8617
542 3PG 0.8617
543 41K 0.8616
544 JKE 0.8615
545 GLL 0.8614
546 2FT 0.8614
547 SBK 0.8614
548 BRH 0.8613
549 505 0.8613
550 RIB 0.8612
551 G2F 0.8612
552 SEP 0.8611
553 HCS 0.8609
554 ES6 0.8607
555 5CU 0.8601
556 GBN 0.8598
557 3CR 0.8598
558 R8A 0.8598
559 IFL 0.8598
560 3F0 0.8598
561 9YL 0.8593
562 OXZ 0.8589
563 4M0 0.8588
564 APS 0.8588
565 ARP 0.8581
566 2A9 0.8580
567 HSE 0.8580
568 9YT 0.8579
569 286 0.8572
570 HG3 0.8571
571 NOY 0.8565
572 MP5 0.8563
573 GZ3 0.8561
574 MZT 0.8559
575 IF7 0.8559
576 REL 0.8536
577 ASO 0.8533
578 4ME 0.8514
579 ABF 0.8511
580 HA7 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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