Receptor
PDB id Resolution Class Description Source Keywords
2RB0 1.84 Å EC: 3.2.1.17 2,6-DIFLUOROBENZYLBROMIDE COMPLEX WITH T4 LYSOZYME L99A 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
260 X:1001;
Valid;
none;
submit data
207.015 C7 H5 Br F2 c1cc(...
PO4 X:2001;
X:2002;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RUN 1.4 Å EC: 3.2.1.17 NEW STRATEGY TO ANALYZE STRUCTURES OF GLYCOPEPTIDE ANTIBIOTI COMPLEXES ENTEROBACTERIA PHAGE T4 ANTIBIOTIC GLYCOPEPTIDE NATIVE PROTEIN LIGATION FUSION CARBOXYMETHYLATION OF CYSTEINE VANCOMYCIN HYDROLASE-ANTIBCOMPLEX
Ref.: A CARRIER PROTEIN STRATEGY YIELDS THE STRUCTURE OF DALBAVANCIN. J.AM.CHEM.SOC. V. 134 4637 2012
Members (94)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3DN4 Ka = 51800 M^-1 PIH C6 H5 I c1ccc(cc1)....
2 1LI2 Kd = 91 uM IPH C6 H6 O c1ccc(cc1)....
3 3HH3 - B20 C4 H6 B N B1C=CC=CN1
4 4W53 Kd = 102 uM MBN C7 H8 Cc1ccccc1
5 3DMZ - HFB C6 F6 c1(c(c(c(c....
6 2OTZ Kd = 357 uM 1MR C7 H9 N CNc1ccccc1
7 1LI6 Ka = 6300 M^-1 5MP C5 H7 N Cc1cc[nH]c....
8 5G27 - MTN C10 H18 N O3 S2 CC1(C=C(C(....
9 225L - PXY C8 H10 Cc1ccc(cc1....
10 1OV5 - 2LP C9 H10 O C=CCc1cccc....
11 2RBN - 264 C8 H8 N2 c1ccc(cc1)....
12 1OV7 - LYL C10 H12 O Cc1cccc(c1....
13 2OTY Kd = 21 uM YAN C6 H4 Cl2 c1ccc(c(c1....
14 1LGX - 5AN C6 H5 F2 N c1c(cc(cc1....
15 4W54 Kd = 68 uM PYJ C8 H10 CCc1ccccc1
16 1L83 Kd = 0.4 mM BNZ C6 H6 c1ccccc1
17 3HT8 Kd = 0.12 mM JZ2 C7 H7 Cl O Cc1ccc(cc1....
18 3DNA Ka = 40900 M^-1 PIH C6 H5 I c1ccc(cc1)....
19 3HH6 - PYJ C8 H10 CCc1ccccc1
20 2RB1 - 261 C8 H10 O2 CCOc1ccccc....
21 1NHB Ka = 14800 M^-1 PYJ C8 H10 CCc1ccccc1
22 2RAY - 258 C8 H9 Cl O c1ccc(cc1)....
23 3HUA Kd = 0.278 mM JZ9 C8 H11 N c1c[nH]c2c....
24 3DN2 - BBF C6 Br F5 c1(c(c(c(c....
25 2F47 Kd = 148 mM MGX C2 H7 N3 [H]/N=C(/N....
26 2RBO - 265 C4 H3 N O2 S c1cc(sc1)[....
27 3DN0 - F5B C6 H F5 c1c(c(c(c(....
28 185L Kd = 289 uM IND C8 H7 N c1ccc2c(c1....
29 186L Kd = 14 uM N4B C10 H14 CCCCc1cccc....
30 3GUK Ka = 14100 M^-1 MBN C7 H8 Cc1ccccc1
31 5JWV Ka = 14100 M^-1 PYJ C8 H10 CCc1ccccc1
32 4W52 Kd = 175 uM BNZ C6 H6 c1ccccc1
33 1XEP - CAQ C6 H6 O2 c1ccc(c(c1....
34 3HTG - JZ7 C7 H12 O2 CCO[C@@H]1....
35 227L - BNZ C6 H6 c1ccccc1
36 3HU8 Kd = 0.79 mM 261 C8 H10 O2 CCOc1ccccc....
37 3HTF - JZ6 C3 H3 Cl N2 c1c(cn[nH]....
38 2RBP - 266 C5 H12 O S CCCSCCO
39 3HH4 - BNZ C6 H6 c1ccccc1
40 2RAZ - 259 C7 H7 N O2 S CSc1ccc(cc....
41 182L Ka = 8900 M^-1 BZF C8 H6 O c1ccc2c(c1....
42 1OVH - 2CM C7 H8 Cl N Cc1cccc(c1....
43 3HT6 Kd = 0.36 mM JZ0 C7 H8 O Cc1ccccc1O
44 5JWS Ka = 9000 M^-1 6OQ C6 H10 B N B1(C=CC=CN....
45 1L84 - BNZ C6 H6 c1ccccc1
46 3HUQ Kd = 0.25 mM J1Z C6 H4 S2 c1csc2c1sc....
47 3DMX Kd = 58.5 uM BNZ C6 H6 c1ccccc1
48 188L Kd = 469 uM OXE C8 H10 Cc1ccccc1C
49 3DN8 - IBF C6 F5 I c1(c(c(c(c....
50 3HT9 - JZ3 C7 H8 O2 COc1ccccc1....
51 4W57 Kd = 14 uM N4B C10 H14 CCCCc1cccc....
52 5JWT Ka = 18900 M^-1 BNZ C6 H6 c1ccccc1
53 3GUM Ka = 6610 M^-1 PXY C8 H10 Cc1ccc(cc1....
54 181L Ka = 5700 M^-1 BNZ C6 H6 c1ccccc1
55 3DN3 Ka = 3330 M^-1 IBF C6 F5 I c1(c(c(c(c....
56 2RBQ - 263 C8 H9 N3 Cc1cccc(c1....
57 2RB2 - 263 C8 H9 N3 Cc1cccc(c1....
58 3RUN Kd = 3.6 uM MLU OMZ ASN GHP GHP OMY 3FG BGC RER n/a n/a
59 1LI3 Kd = 56 uM 3CH C6 H5 Cl O c1cc(cc(c1....
60 2RBR - 268 C8 H10 O2 c1ccc(cc1)....
61 5JWU Ka = 87700 M^-1 B20 C4 H6 B N B1C=CC=CN1
62 3GUL Ka = 22800 M^-1 PYJ C8 H10 CCc1ccccc1
63 4W58 - 3H2 C11 H16 CCCCCc1ccc....
64 184L Ka = 51000 M^-1 I4B C10 H14 CC(C)Cc1cc....
65 3GUO Ka = 9150 M^-1 IPH C6 H6 O c1ccc(cc1)....
66 3HTD - JZ5 C5 H5 N O S c1cc(sc1)/....
67 3HTB Kd = 73.9 uM JZ4 C9 H12 O CCCc1ccccc....
68 187L Kd = 422 uM PXY C8 H10 Cc1ccc(cc1....
69 1OVJ - FLM C7 H8 F N Cc1c(cccc1....
70 4W55 Kd = 18 uM 3H0 C9 H12 CCCc1ccccc....
71 3GUJ Ka = 37200 M^-1 BNZ C6 H6 c1ccccc1
72 5LWO - RXR C10 H18 N O S2 CC1(C(=C(C....
73 3HU9 - NBE C6 H5 N O c1ccc(cc1)....
74 1LGW Kd = 100 uM 1AN C6 H6 F N c1ccc(c(c1....
75 3DN6 - F3B C6 Cl3 F3 c1(c(c(c(c....
76 2RB0 - 260 C7 H5 Br F2 c1cc(c(c(c....
77 2RBS - 269 C9 H11 Cl O c1ccc(cc1)....
78 2OU0 Kd = 592 uM MR3 C5 H7 N Cn1cccc1
79 3HH5 - B24 C6 H10 B N B1C=CC=CN1....
80 220L Kd = 0.4 mM BNZ C6 H6 c1ccccc1
81 5JDT - MTN C10 H18 N O3 S2 CC1(C=C(C(....
82 1OVK - NYL C9 H11 N C=CCNc1ccc....
83 3HUK Kd = 0.35 mM J0Z C9 H10 O2 CC(=O)OCc1....
84 4W59 - 3GZ C12 H18 CCCCCCc1cc....
85 223L Kd = 0.4 mM BNZ C6 H6 c1ccccc1
86 3GUP - 0PY C5 H5 N c1ccncc1
87 3HT7 Kd = 0.28 mM JZ1 C8 H10 O CCc1ccccc1....
88 1OWY - PRY C9 H13 N CCCc1ccccc....
89 3DN1 - BCF C6 Cl F5 c1(c(c(c(c....
90 4W56 - 3GY C10 H14 CC[C@@H](C....
91 183L Ka = 5170 M^-1 DEN C9 H8 c1ccc2c(c1....
92 2F32 Kd = 73 mM EGD C3 H9 N3 [H]/N=C(N)....
93 5JWW Ka = 20800 M^-1 6OQ C6 H10 B N B1(C=CC=CN....
94 1OWZ - 4FA C8 H9 F O c1cc(ccc1C....
70% Homology Family (109)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3DN4 Ka = 51800 M^-1 PIH C6 H5 I c1ccc(cc1)....
2 1LI2 Kd = 91 uM IPH C6 H6 O c1ccc(cc1)....
3 3HH3 - B20 C4 H6 B N B1C=CC=CN1
4 4W53 Kd = 102 uM MBN C7 H8 Cc1ccccc1
5 3DMZ - HFB C6 F6 c1(c(c(c(c....
6 2OTZ Kd = 357 uM 1MR C7 H9 N CNc1ccccc1
7 1LI6 Ka = 6300 M^-1 5MP C5 H7 N Cc1cc[nH]c....
8 5G27 - MTN C10 H18 N O3 S2 CC1(C=C(C(....
9 225L - PXY C8 H10 Cc1ccc(cc1....
10 1OV5 - 2LP C9 H10 O C=CCc1cccc....
11 2RBN - 264 C8 H8 N2 c1ccc(cc1)....
12 1OV7 - LYL C10 H12 O Cc1cccc(c1....
13 2OTY Kd = 21 uM YAN C6 H4 Cl2 c1ccc(c(c1....
14 1LGX - 5AN C6 H5 F2 N c1c(cc(cc1....
15 4W54 Kd = 68 uM PYJ C8 H10 CCc1ccccc1
16 1L83 Kd = 0.4 mM BNZ C6 H6 c1ccccc1
17 3HT8 Kd = 0.12 mM JZ2 C7 H7 Cl O Cc1ccc(cc1....
18 3DNA Ka = 40900 M^-1 PIH C6 H5 I c1ccc(cc1)....
19 3HH6 - PYJ C8 H10 CCc1ccccc1
20 2RB1 - 261 C8 H10 O2 CCOc1ccccc....
21 1NHB Ka = 14800 M^-1 PYJ C8 H10 CCc1ccccc1
22 2RAY - 258 C8 H9 Cl O c1ccc(cc1)....
23 3HUA Kd = 0.278 mM JZ9 C8 H11 N c1c[nH]c2c....
24 3DN2 - BBF C6 Br F5 c1(c(c(c(c....
25 2F47 Kd = 148 mM MGX C2 H7 N3 [H]/N=C(/N....
26 2RBO - 265 C4 H3 N O2 S c1cc(sc1)[....
27 3DN0 - F5B C6 H F5 c1c(c(c(c(....
28 185L Kd = 289 uM IND C8 H7 N c1ccc2c(c1....
29 186L Kd = 14 uM N4B C10 H14 CCCCc1cccc....
30 3GUK Ka = 14100 M^-1 MBN C7 H8 Cc1ccccc1
31 5JWV Ka = 14100 M^-1 PYJ C8 H10 CCc1ccccc1
32 4W52 Kd = 175 uM BNZ C6 H6 c1ccccc1
33 1XEP - CAQ C6 H6 O2 c1ccc(c(c1....
34 3HTG - JZ7 C7 H12 O2 CCO[C@@H]1....
35 227L - BNZ C6 H6 c1ccccc1
36 3HU8 Kd = 0.79 mM 261 C8 H10 O2 CCOc1ccccc....
37 3HTF - JZ6 C3 H3 Cl N2 c1c(cn[nH]....
38 2RBP - 266 C5 H12 O S CCCSCCO
39 3HH4 - BNZ C6 H6 c1ccccc1
40 2RAZ - 259 C7 H7 N O2 S CSc1ccc(cc....
41 182L Ka = 8900 M^-1 BZF C8 H6 O c1ccc2c(c1....
42 1OVH - 2CM C7 H8 Cl N Cc1cccc(c1....
43 3HT6 Kd = 0.36 mM JZ0 C7 H8 O Cc1ccccc1O
44 5JWS Ka = 9000 M^-1 6OQ C6 H10 B N B1(C=CC=CN....
45 1L84 - BNZ C6 H6 c1ccccc1
46 3HUQ Kd = 0.25 mM J1Z C6 H4 S2 c1csc2c1sc....
47 3DMX Kd = 58.5 uM BNZ C6 H6 c1ccccc1
48 188L Kd = 469 uM OXE C8 H10 Cc1ccccc1C
49 3DN8 - IBF C6 F5 I c1(c(c(c(c....
50 3HT9 - JZ3 C7 H8 O2 COc1ccccc1....
51 4W57 Kd = 14 uM N4B C10 H14 CCCCc1cccc....
52 5JWT Ka = 18900 M^-1 BNZ C6 H6 c1ccccc1
53 3GUM Ka = 6610 M^-1 PXY C8 H10 Cc1ccc(cc1....
54 181L Ka = 5700 M^-1 BNZ C6 H6 c1ccccc1
55 3DN3 Ka = 3330 M^-1 IBF C6 F5 I c1(c(c(c(c....
56 2RBQ - 263 C8 H9 N3 Cc1cccc(c1....
57 2RB2 - 263 C8 H9 N3 Cc1cccc(c1....
58 3RUN Kd = 3.6 uM MLU OMZ ASN GHP GHP OMY 3FG BGC RER n/a n/a
59 1LI3 Kd = 56 uM 3CH C6 H5 Cl O c1cc(cc(c1....
60 2RBR - 268 C8 H10 O2 c1ccc(cc1)....
61 5JWU Ka = 87700 M^-1 B20 C4 H6 B N B1C=CC=CN1
62 3GUL Ka = 22800 M^-1 PYJ C8 H10 CCc1ccccc1
63 4W58 - 3H2 C11 H16 CCCCCc1ccc....
64 184L Ka = 51000 M^-1 I4B C10 H14 CC(C)Cc1cc....
65 3GUO Ka = 9150 M^-1 IPH C6 H6 O c1ccc(cc1)....
66 3HTD - JZ5 C5 H5 N O S c1cc(sc1)/....
67 3HTB Kd = 73.9 uM JZ4 C9 H12 O CCCc1ccccc....
68 187L Kd = 422 uM PXY C8 H10 Cc1ccc(cc1....
69 1OVJ - FLM C7 H8 F N Cc1c(cccc1....
70 4W55 Kd = 18 uM 3H0 C9 H12 CCCc1ccccc....
71 3GUJ Ka = 37200 M^-1 BNZ C6 H6 c1ccccc1
72 5LWO - RXR C10 H18 N O S2 CC1(C(=C(C....
73 3HU9 - NBE C6 H5 N O c1ccc(cc1)....
74 1LGW Kd = 100 uM 1AN C6 H6 F N c1ccc(c(c1....
75 3DN6 - F3B C6 Cl3 F3 c1(c(c(c(c....
76 2RB0 - 260 C7 H5 Br F2 c1cc(c(c(c....
77 2RBS - 269 C9 H11 Cl O c1ccc(cc1)....
78 2OU0 Kd = 592 uM MR3 C5 H7 N Cn1cccc1
79 3HH5 - B24 C6 H10 B N B1C=CC=CN1....
80 220L Kd = 0.4 mM BNZ C6 H6 c1ccccc1
81 5JDT - MTN C10 H18 N O3 S2 CC1(C=C(C(....
82 1OVK - NYL C9 H11 N C=CCNc1ccc....
83 3HUK Kd = 0.35 mM J0Z C9 H10 O2 CC(=O)OCc1....
84 4W59 - 3GZ C12 H18 CCCCCCc1cc....
85 223L Kd = 0.4 mM BNZ C6 H6 c1ccccc1
86 3GUP - 0PY C5 H5 N c1ccncc1
87 3HT7 Kd = 0.28 mM JZ1 C8 H10 O CCc1ccccc1....
88 1OWY - PRY C9 H13 N CCCc1ccccc....
89 3DN1 - BCF C6 Cl F5 c1(c(c(c(c....
90 4W56 - 3GY C10 H14 CC[C@@H](C....
91 183L Ka = 5170 M^-1 DEN C9 H8 c1ccc2c(c1....
92 2F32 Kd = 73 mM EGD C3 H9 N3 [H]/N=C(N)....
93 5JWW Ka = 20800 M^-1 6OQ C6 H10 B N B1(C=CC=CN....
94 1OWZ - 4FA C8 H9 F O c1cc(ccc1C....
95 4I7Q - 1DQ C4 H3 F3 N2 c1c([nH]cn....
96 4EKS - 0R1 C7 H5 N O c1ccc2c(c1....
97 4I7M Ka = 13900 M^-1 2LP C9 H10 O C=CCc1cccc....
98 4I7J Kd = 480 uM BNZ C6 H6 c1ccccc1
99 4I7N - 1DJ C9 H8 O C#C[C@H](c....
100 4I7S - 1DV C5 H5 F3 N2 Cc1cc(n[nH....
101 4I7P Ka = 3155 M^-1 ES3 C3 H3 Br N2 c1c(nc[nH]....
102 4EKQ Kd = 2 uM NPO C6 H5 N O3 c1cc(ccc1[....
103 4I7L Kd = 103 uM IPH C6 H6 O c1ccc(cc1)....
104 4EKR - 0R0 C7 H5 N O c1ccc(c(c1....
105 4I7R - 1DU C5 H8 N2 O c1cnn(c1)C....
106 4I7K Kd = 905 uM MBN C7 H8 Cc1ccccc1
107 4I7T - 1DW C7 H5 Br O2 c1cc(c(cc1....
108 4EKP - NBZ C6 H5 N O2 c1ccc(cc1)....
109 4I7O - 1DH C3 H3 Cl N2 S c1c(sc(n1)....
50% Homology Family (109)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3DN4 Ka = 51800 M^-1 PIH C6 H5 I c1ccc(cc1)....
2 1LI2 Kd = 91 uM IPH C6 H6 O c1ccc(cc1)....
3 3HH3 - B20 C4 H6 B N B1C=CC=CN1
4 4W53 Kd = 102 uM MBN C7 H8 Cc1ccccc1
5 3DMZ - HFB C6 F6 c1(c(c(c(c....
6 2OTZ Kd = 357 uM 1MR C7 H9 N CNc1ccccc1
7 1LI6 Ka = 6300 M^-1 5MP C5 H7 N Cc1cc[nH]c....
8 5G27 - MTN C10 H18 N O3 S2 CC1(C=C(C(....
9 225L - PXY C8 H10 Cc1ccc(cc1....
10 1OV5 - 2LP C9 H10 O C=CCc1cccc....
11 2RBN - 264 C8 H8 N2 c1ccc(cc1)....
12 1OV7 - LYL C10 H12 O Cc1cccc(c1....
13 2OTY Kd = 21 uM YAN C6 H4 Cl2 c1ccc(c(c1....
14 1LGX - 5AN C6 H5 F2 N c1c(cc(cc1....
15 4W54 Kd = 68 uM PYJ C8 H10 CCc1ccccc1
16 1L83 Kd = 0.4 mM BNZ C6 H6 c1ccccc1
17 3HT8 Kd = 0.12 mM JZ2 C7 H7 Cl O Cc1ccc(cc1....
18 3DNA Ka = 40900 M^-1 PIH C6 H5 I c1ccc(cc1)....
19 3HH6 - PYJ C8 H10 CCc1ccccc1
20 2RB1 - 261 C8 H10 O2 CCOc1ccccc....
21 1NHB Ka = 14800 M^-1 PYJ C8 H10 CCc1ccccc1
22 2RAY - 258 C8 H9 Cl O c1ccc(cc1)....
23 3HUA Kd = 0.278 mM JZ9 C8 H11 N c1c[nH]c2c....
24 3DN2 - BBF C6 Br F5 c1(c(c(c(c....
25 2F47 Kd = 148 mM MGX C2 H7 N3 [H]/N=C(/N....
26 2RBO - 265 C4 H3 N O2 S c1cc(sc1)[....
27 3DN0 - F5B C6 H F5 c1c(c(c(c(....
28 185L Kd = 289 uM IND C8 H7 N c1ccc2c(c1....
29 186L Kd = 14 uM N4B C10 H14 CCCCc1cccc....
30 3GUK Ka = 14100 M^-1 MBN C7 H8 Cc1ccccc1
31 5JWV Ka = 14100 M^-1 PYJ C8 H10 CCc1ccccc1
32 4W52 Kd = 175 uM BNZ C6 H6 c1ccccc1
33 1XEP - CAQ C6 H6 O2 c1ccc(c(c1....
34 3HTG - JZ7 C7 H12 O2 CCO[C@@H]1....
35 227L - BNZ C6 H6 c1ccccc1
36 3HU8 Kd = 0.79 mM 261 C8 H10 O2 CCOc1ccccc....
37 3HTF - JZ6 C3 H3 Cl N2 c1c(cn[nH]....
38 2RBP - 266 C5 H12 O S CCCSCCO
39 3HH4 - BNZ C6 H6 c1ccccc1
40 2RAZ - 259 C7 H7 N O2 S CSc1ccc(cc....
41 182L Ka = 8900 M^-1 BZF C8 H6 O c1ccc2c(c1....
42 1OVH - 2CM C7 H8 Cl N Cc1cccc(c1....
43 3HT6 Kd = 0.36 mM JZ0 C7 H8 O Cc1ccccc1O
44 5JWS Ka = 9000 M^-1 6OQ C6 H10 B N B1(C=CC=CN....
45 1L84 - BNZ C6 H6 c1ccccc1
46 3HUQ Kd = 0.25 mM J1Z C6 H4 S2 c1csc2c1sc....
47 3DMX Kd = 58.5 uM BNZ C6 H6 c1ccccc1
48 188L Kd = 469 uM OXE C8 H10 Cc1ccccc1C
49 3DN8 - IBF C6 F5 I c1(c(c(c(c....
50 3HT9 - JZ3 C7 H8 O2 COc1ccccc1....
51 4W57 Kd = 14 uM N4B C10 H14 CCCCc1cccc....
52 5JWT Ka = 18900 M^-1 BNZ C6 H6 c1ccccc1
53 3GUM Ka = 6610 M^-1 PXY C8 H10 Cc1ccc(cc1....
54 181L Ka = 5700 M^-1 BNZ C6 H6 c1ccccc1
55 3DN3 Ka = 3330 M^-1 IBF C6 F5 I c1(c(c(c(c....
56 2RBQ - 263 C8 H9 N3 Cc1cccc(c1....
57 2RB2 - 263 C8 H9 N3 Cc1cccc(c1....
58 3RUN Kd = 3.6 uM MLU OMZ ASN GHP GHP OMY 3FG BGC RER n/a n/a
59 1LI3 Kd = 56 uM 3CH C6 H5 Cl O c1cc(cc(c1....
60 2RBR - 268 C8 H10 O2 c1ccc(cc1)....
61 5JWU Ka = 87700 M^-1 B20 C4 H6 B N B1C=CC=CN1
62 3GUL Ka = 22800 M^-1 PYJ C8 H10 CCc1ccccc1
63 4W58 - 3H2 C11 H16 CCCCCc1ccc....
64 184L Ka = 51000 M^-1 I4B C10 H14 CC(C)Cc1cc....
65 3GUO Ka = 9150 M^-1 IPH C6 H6 O c1ccc(cc1)....
66 3HTD - JZ5 C5 H5 N O S c1cc(sc1)/....
67 3HTB Kd = 73.9 uM JZ4 C9 H12 O CCCc1ccccc....
68 187L Kd = 422 uM PXY C8 H10 Cc1ccc(cc1....
69 1OVJ - FLM C7 H8 F N Cc1c(cccc1....
70 4W55 Kd = 18 uM 3H0 C9 H12 CCCc1ccccc....
71 3GUJ Ka = 37200 M^-1 BNZ C6 H6 c1ccccc1
72 5LWO - RXR C10 H18 N O S2 CC1(C(=C(C....
73 3HU9 - NBE C6 H5 N O c1ccc(cc1)....
74 1LGW Kd = 100 uM 1AN C6 H6 F N c1ccc(c(c1....
75 3DN6 - F3B C6 Cl3 F3 c1(c(c(c(c....
76 2RB0 - 260 C7 H5 Br F2 c1cc(c(c(c....
77 2RBS - 269 C9 H11 Cl O c1ccc(cc1)....
78 2OU0 Kd = 592 uM MR3 C5 H7 N Cn1cccc1
79 3HH5 - B24 C6 H10 B N B1C=CC=CN1....
80 220L Kd = 0.4 mM BNZ C6 H6 c1ccccc1
81 5JDT - MTN C10 H18 N O3 S2 CC1(C=C(C(....
82 1OVK - NYL C9 H11 N C=CCNc1ccc....
83 3HUK Kd = 0.35 mM J0Z C9 H10 O2 CC(=O)OCc1....
84 4W59 - 3GZ C12 H18 CCCCCCc1cc....
85 223L Kd = 0.4 mM BNZ C6 H6 c1ccccc1
86 3GUP - 0PY C5 H5 N c1ccncc1
87 3HT7 Kd = 0.28 mM JZ1 C8 H10 O CCc1ccccc1....
88 1OWY - PRY C9 H13 N CCCc1ccccc....
89 3DN1 - BCF C6 Cl F5 c1(c(c(c(c....
90 4W56 - 3GY C10 H14 CC[C@@H](C....
91 183L Ka = 5170 M^-1 DEN C9 H8 c1ccc2c(c1....
92 2F32 Kd = 73 mM EGD C3 H9 N3 [H]/N=C(N)....
93 5JWW Ka = 20800 M^-1 6OQ C6 H10 B N B1(C=CC=CN....
94 1OWZ - 4FA C8 H9 F O c1cc(ccc1C....
95 4I7Q - 1DQ C4 H3 F3 N2 c1c([nH]cn....
96 4EKS - 0R1 C7 H5 N O c1ccc2c(c1....
97 4I7M Ka = 13900 M^-1 2LP C9 H10 O C=CCc1cccc....
98 4I7J Kd = 480 uM BNZ C6 H6 c1ccccc1
99 4I7N - 1DJ C9 H8 O C#C[C@H](c....
100 4I7S - 1DV C5 H5 F3 N2 Cc1cc(n[nH....
101 4I7P Ka = 3155 M^-1 ES3 C3 H3 Br N2 c1c(nc[nH]....
102 4EKQ Kd = 2 uM NPO C6 H5 N O3 c1cc(ccc1[....
103 4I7L Kd = 103 uM IPH C6 H6 O c1ccc(cc1)....
104 4EKR - 0R0 C7 H5 N O c1ccc(c(c1....
105 4I7R - 1DU C5 H8 N2 O c1cnn(c1)C....
106 4I7K Kd = 905 uM MBN C7 H8 Cc1ccccc1
107 4I7T - 1DW C7 H5 Br O2 c1cc(c(cc1....
108 4EKP - NBZ C6 H5 N O2 c1ccc(cc1)....
109 4I7O - 1DH C3 H3 Cl N2 S c1c(sc(n1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 260; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 260 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 260; Similar ligands found: 683
No: Ligand Similarity coefficient
1 NEQ 0.9727
2 DFB 0.9625
3 JZ1 0.9592
4 R8A 0.9566
5 JZ3 0.9546
6 IFM 0.9539
7 XYP 0.9512
8 3MH 0.9510
9 OXZ 0.9510
10 AZF 0.9499
11 286 0.9496
12 NK 0.9491
13 XYS 0.9460
14 3FA 0.9460
15 PYG 0.9460
16 6F0 0.9459
17 GLC 0.9452
18 FLM 0.9450
19 2C9 0.9450
20 FFP 0.9450
21 B53 0.9449
22 GRE 0.9446
23 BGC 0.9445
24 6M1 0.9443
25 3MC 0.9440
26 MBD 0.9440
27 JZ4 0.9440
28 NOJ 0.9436
29 2MY 0.9420
30 2CM 0.9410
31 GMN 0.9400
32 1LN 0.9389
33 3CE 0.9380
34 DUB 0.9380
35 261 0.9380
36 24B 0.9375
37 6KX 0.9372
38 TM4 0.9370
39 0R0 0.9365
40 BEW 0.9362
41 25W 0.9361
42 3ZQ 0.9361
43 HMH 0.9359
44 ARA 0.9356
45 NOY 0.9354
46 LCN 0.9348
47 LXC 0.9344
48 LGC 0.9344
49 23A 0.9339
50 2LP 0.9338
51 ARB 0.9333
52 BTE 0.9331
53 GAL 0.9330
54 40O 0.9325
55 BSX 0.9325
56 NSP 0.9321
57 KP6 0.9315
58 AHR 0.9310
59 TH7 0.9307
60 948 0.9303
61 G2F 0.9302
62 G6D 0.9295
63 1AB 0.9288
64 6MH 0.9280
65 XXR 0.9279
66 T6C 0.9279
67 ARW 0.9278
68 MSN 0.9275
69 GCS 0.9275
70 KBG 0.9272
71 PRY 0.9272
72 ASO 0.9270
73 IP0 0.9270
74 CAQ 0.9270
75 HMU 0.9269
76 8S0 0.9268
77 0TR 0.9264
78 12M 0.9263
79 DMJ 0.9258
80 64K 0.9257
81 MAN 0.9255
82 HPA 0.9255
83 IFL 0.9253
84 ZZT 0.9249
85 EDG 0.9247
86 0MK 0.9246
87 7MH 0.9243
88 JFD 0.9241
89 FYU 0.9240
90 2ZV 0.9235
91 WBU 0.9228
92 3XX 0.9223
93 VNJ 0.9219
94 3SK 0.9219
95 F81 0.9213
96 JIF 0.9212
97 LYL 0.9211
98 7CZ 0.9211
99 URF 0.9209
100 FBT 0.9207
101 3U4 0.9207
102 3RK 0.9201
103 94B 0.9200
104 SHG 0.9197
105 9CL 0.9197
106 7HP 0.9195
107 ADE 0.9193
108 6HQ 0.9191
109 2CH 0.9190
110 SYN 0.9190
111 FP2 0.9187
112 BE2 0.9187
113 GOO 0.9185
114 IDH 0.9185
115 6X8 0.9185
116 L89 0.9183
117 BMA 0.9180
118 HXX 0.9180
119 HTS 0.9180
120 FP1 0.9180
121 1AN 0.9175
122 2XX 0.9173
123 XQG 0.9171
124 PYJ 0.9170
125 2AF 0.9167
126 93Q 0.9165
127 APY 0.9163
128 FUL 0.9161
129 JZ0 0.9159
130 76X 0.9156
131 7VJ 0.9153
132 938 0.9152
133 278 0.9150
134 ALL 0.9146
135 OXE 0.9146
136 MFU 0.9146
137 5WX 0.9145
138 P3K 0.9145
139 8LG 0.9145
140 SJ5 0.9141
141 6M4 0.9130
142 G5V 0.9130
143 GLF 0.9129
144 B24 0.9129
145 G3F 0.9127
146 TZE 0.9126
147 PXL 0.9125
148 2CL 0.9124
149 1PT 0.9124
150 1XX 0.9123
151 92Z 0.9122
152 MNM 0.9120
153 94N 0.9119
154 ABN 0.9119
155 TDR 0.9118
156 TMZ 0.9117
157 SEJ 0.9111
158 PA1 0.9108
159 8H8 0.9107
160 1MC 0.9106
161 4SV 0.9104
162 SAL 0.9104
163 35C 0.9102
164 PFB 0.9101
165 PXM 0.9098
166 82I 0.9097
167 GIO 0.9093
168 FUB 0.9089
169 5UC 0.9085
170 UEG 0.9085
171 ES6 0.9080
172 RIB 0.9079
173 TMT 0.9078
174 9DA 0.9073
175 SFU 0.9071
176 4JO 0.9070
177 ICP 0.9068
178 3DM 0.9068
179 DBH 0.9067
180 IDM 0.9064
181 IPZ 0.9062
182 FCB 0.9061
183 SWD 0.9060
184 EQT 0.9059
185 43M 0.9059
186 KJY 0.9057
187 5MH 0.9055
188 RAM 0.9053
189 RNS 0.9052
190 YAN 0.9050
191 F5B 0.9049
192 WOO 0.9049
193 TH0 0.9045
194 KYD 0.9044
195 RM1 0.9043
196 RM4 0.9043
197 FUF 0.9042
198 DIE 0.9038
199 PYD 0.9038
200 3DO 0.9037
201 1WD 0.9037
202 2MP 0.9036
203 ES4 0.9026
204 NBE 0.9025
205 JKE 0.9024
206 XYD 0.9024
207 FUC 0.9023
208 4XX 0.9023
209 BP1 0.9023
210 34A 0.9023
211 GT0 0.9023
212 R2B 0.9020
213 YTB 0.9015
214 3HA 0.9015
215 MWM 0.9014
216 EXO 0.9012
217 ISE 0.9011
218 YSO 0.9011
219 RSF 0.9011
220 AFR 0.9010
221 9HX 0.9010
222 ADK 0.9010
223 6MP 0.9009
224 MCT 0.9009
225 2EC 0.9008
226 7WA 0.9005
227 R1X 0.9003
228 TBP 0.9001
229 XBZ 0.9000
230 F05 0.8999
231 280 0.8998
232 AMC 0.8998
233 275 0.8997
234 MFB 0.8997
235 GUN 0.8996
236 3Z7 0.8995
237 4PW 0.8994
238 INS 0.8990
239 IUR 0.8989
240 3M0 0.8989
241 PM6 0.8987
242 HHA 0.8987
243 7WV 0.8984
244 XM0 0.8983
245 3F0 0.8982
246 4ZE 0.8982
247 2AC 0.8980
248 5Q0 0.8980
249 A1U 0.8972
250 1LQ 0.8971
251 SYG 0.8970
252 XAN 0.8969
253 SOE 0.8968
254 PY7 0.8967
255 7HQ 0.8967
256 B57 0.8966
257 10L 0.8965
258 4HO 0.8965
259 24W 0.8960
260 D3M 0.8958
261 FBA 0.8956
262 KSW 0.8954
263 RIP 0.8953
264 QOS 0.8953
265 39A 0.8953
266 IPB 0.8952
267 DBJ 0.8952
268 9EW 0.8950
269 JZ2 0.8950
270 MZG 0.8946
271 TFU 0.8943
272 BDF 0.8943
273 FCA 0.8942
274 I3A 0.8941
275 HY1 0.8941
276 TM7 0.8941
277 T9G 0.8940
278 4JL 0.8938
279 PAF 0.8937
280 282 0.8934
281 HGQ 0.8933
282 C2A 0.8931
283 HLR 0.8930
284 4JJ 0.8928
285 ADZ 0.8928
286 51F 0.8925
287 3MG 0.8924
288 G4D 0.8923
289 4CL 0.8922
290 URA 0.8921
291 KOJ 0.8921
292 HT4 0.8920
293 1MR 0.8920
294 GLA 0.8919
295 5AC 0.8918
296 HIO 0.8917
297 SR1 0.8916
298 FRU 0.8914
299 PEA 0.8913
300 5SG 0.8911
301 3MA 0.8911
302 FPK 0.8910
303 4YS 0.8909
304 4CH 0.8909
305 ICC 0.8908
306 TLD 0.8907
307 MRY 0.8906
308 HQY 0.8905
309 SVN 0.8905
310 6LW 0.8904
311 7B4 0.8904
312 9DG 0.8903
313 3WA 0.8902
314 26D 0.8902
315 ABE 0.8900
316 1XN 0.8900
317 0CT 0.8900
318 FBV 0.8898
319 DEN 0.8896
320 PEL 0.8895
321 BR9 0.8895
322 MO8 0.8894
323 SHA 0.8890
324 2YU 0.8890
325 1WG 0.8890
326 R9S 0.8889
327 271 0.8888
328 ES1 0.8886
329 ECE 0.8882
330 HBX 0.8880
331 MB3 0.8880
332 45C 0.8880
333 GBD 0.8880
334 FPY 0.8878
335 O72 0.8878
336 Z6J 0.8878
337 0LH 0.8878
338 CRS 0.8877
339 M1E 0.8876
340 CEE 0.8875
341 6UA 0.8875
342 BCF 0.8874
343 5JC 0.8873
344 2CK 0.8873
345 C2B 0.8872
346 HBA 0.8871
347 IPH 0.8869
348 27Y 0.8869
349 0RW 0.8868
350 BDP 0.8867
351 DFU 0.8867
352 2H5 0.8865
353 BBF 0.8863
354 4VP 0.8859
355 3IT 0.8859
356 2FG 0.8856
357 DQN 0.8855
358 6PC 0.8855
359 JBH 0.8854
360 BZX 0.8853
361 MWJ 0.8852
362 AGK 0.8852
363 150 0.8850
364 2CQ 0.8848
365 FH2 0.8846
366 HY3 0.8846
367 5AN 0.8843
368 GXL 0.8842
369 OHP 0.8840
370 JPZ 0.8840
371 NTM 0.8839
372 DOB 0.8838
373 ZZ3 0.8836
374 FSW 0.8835
375 PRF 0.8835
376 OXQ 0.8834
377 IBF 0.8833
378 L3Q 0.8833
379 M1Q 0.8832
380 FA0 0.8832
381 JZ7 0.8831
382 1NP 0.8830
383 B0D 0.8830
384 TLA 0.8829
385 VAL 0.8829
386 BML 0.8829
387 BR8 0.8828
388 H3M 0.8827
389 5DI 0.8827
390 0P6 0.8827
391 67N 0.8826
392 HFB 0.8823
393 GOG 0.8823
394 GAG 0.8823
395 JZ9 0.8822
396 LG3 0.8820
397 JBE 0.8820
398 MZB 0.8819
399 5NU 0.8818
400 WDL 0.8818
401 MMZ 0.8818
402 O7U 0.8817
403 M1A 0.8817
404 DTU 0.8815
405 HH5 0.8814
406 4AA 0.8813
407 1SQ 0.8813
408 4M0 0.8813
409 9TY 0.8812
410 BHA 0.8811
411 0W8 0.8811
412 5IQ 0.8810
413 1U6 0.8809
414 GAF 0.8809
415 5RG 0.8809
416 ILE 0.8808
417 M0W 0.8807
418 LRH 0.8806
419 GIF 0.8806
420 THR 0.8804
421 42C 0.8803
422 NTZ 0.8803
423 F4Z 0.8802
424 IGA 0.8801
425 BZI 0.8800
426 N5J 0.8800
427 FPI 0.8800
428 2DR 0.8799
429 KIV 0.8799
430 JBQ 0.8796
431 2IM 0.8796
432 2D0 0.8795
433 CXL 0.8795
434 9MG 0.8794
435 SRT 0.8793
436 HH8 0.8792
437 HPY 0.8792
438 GIV 0.8789
439 PRZ 0.8789
440 6M9 0.8789
441 AZA 0.8788
442 Q6T 0.8787
443 AX2 0.8786
444 KPL 0.8786
445 GOX 0.8783
446 60P 0.8783
447 GTQ 0.8783
448 149 0.8783
449 DGJ 0.8782
450 DUC 0.8781
451 Y8I 0.8780
452 5CU 0.8779
453 284 0.8779
454 93B 0.8778
455 CYH 0.8777
456 GYP 0.8774
457 YH7 0.8774
458 54G 0.8774
459 Q88 0.8773
460 M58 0.8772
461 5MK 0.8772
462 1GN 0.8772
463 FB1 0.8771
464 TC7 0.8770
465 5CL 0.8769
466 TSS 0.8767
467 5M0 0.8766
468 XUL 0.8765
469 1XM 0.8764
470 K5W 0.8763
471 SS1 0.8763
472 LG4 0.8762
473 MBG 0.8762
474 ASC 0.8762
475 ZWZ 0.8760
476 1LM 0.8760
477 13X 0.8760
478 IND 0.8760
479 LZM 0.8760
480 4ZC 0.8760
481 BZF 0.8759
482 PZI 0.8759
483 YHO 0.8758
484 290 0.8757
485 9TZ 0.8757
486 F3B 0.8757
487 GVH 0.8755
488 141 0.8754
489 LDP 0.8752
490 SS2 0.8750
491 4XH 0.8750
492 IF7 0.8750
493 3AY 0.8750
494 FDB 0.8749
495 CN0 0.8748
496 4HS 0.8748
497 JBK 0.8746
498 FPN 0.8746
499 IJZ 0.8745
500 ALO 0.8745
501 23W 0.8745
502 SWA 0.8742
503 DRL 0.8742
504 LSA 0.8741
505 YIO 0.8741
506 4JN 0.8741
507 QUZ 0.8741
508 AKH 0.8741
509 PCR 0.8740
510 MAK 0.8739
511 H76 0.8739
512 BOA 0.8737
513 HAI 0.8733
514 6AP 0.8733
515 A2F 0.8732
516 X6X 0.8732
517 KIA 0.8732
518 MMA 0.8731
519 I1N 0.8731
520 0CU 0.8731
521 NPY 0.8730
522 4XR 0.8729
523 4JU 0.8729
524 RBJ 0.8728
525 QSC 0.8728
526 FOT 0.8727
527 AZG 0.8727
528 680 0.8727
529 F1A 0.8726
530 0R1 0.8725
531 SX1 0.8724
532 HQE 0.8724
533 HLZ 0.8723
534 GYE 0.8722
535 7VS 0.8722
536 5ZE 0.8720
537 BEZ 0.8713
538 CIG 0.8712
539 MXN 0.8711
540 MVL 0.8711
541 BP9 0.8711
542 B2J 0.8711
543 CFP 0.8710
544 2A9 0.8710
545 AMG 0.8709
546 V55 0.8709
547 CYT 0.8708
548 8EZ 0.8708
549 A2Q 0.8706
550 EV0 0.8705
551 2MH 0.8705
552 MLT 0.8704
553 GCU 0.8702
554 285 0.8702
555 CXF 0.8701
556 DGY 0.8700
557 MPI 0.8700
558 25R 0.8700
559 BEN 0.8699
560 GLT 0.8697
561 CGB 0.8697
562 42A 0.8696
563 PLQ 0.8696
564 DA1 0.8696
565 B3R 0.8695
566 TAR 0.8694
567 NDM 0.8693
568 MR1 0.8693
569 4JP 0.8691
570 KIB 0.8688
571 LZ1 0.8686
572 2ZX 0.8685
573 AEF 0.8681
574 PXY 0.8681
575 DTI 0.8679
576 M0Q 0.8679
577 RCO 0.8678
578 MBN 0.8674
579 4FA 0.8674
580 3CH 0.8674
581 GXY 0.8672
582 HSL 0.8671
583 BVF 0.8670
584 PCI 0.8670
585 CTS 0.8670
586 8GF 0.8669
587 EVA 0.8669
588 YRL 0.8667
589 L60 0.8667
590 BCP 0.8667
591 GCB 0.8664
592 DX4 0.8663
593 RUU 0.8662
594 6GU 0.8660
595 J9W 0.8660
596 PYF 0.8659
597 IOL 0.8659
598 NCA 0.8659
599 HZQ 0.8658
600 4HC 0.8657
601 PIH 0.8655
602 34V 0.8655
603 8CL 0.8655
604 ROR 0.8655
605 2FY 0.8655
606 TTO 0.8653
607 MT0 0.8653
608 2A7 0.8653
609 V1L 0.8653
610 32O 0.8651
611 495 0.8651
612 MZW 0.8650
613 M3T 0.8650
614 Q24 0.8649
615 NPO 0.8648
616 3AP 0.8647
617 LDU 0.8647
618 40E 0.8647
619 BNS 0.8643
620 ES9 0.8643
621 717 0.8643
622 2AP 0.8642
623 HVK 0.8642
624 WOT 0.8640
625 1DW 0.8640
626 NIO 0.8639
627 DHQ 0.8639
628 4AP 0.8639
629 4H2 0.8638
630 9X7 0.8637
631 LMR 0.8635
632 44V 0.8635
633 6CS 0.8633
634 5MB 0.8633
635 LG5 0.8633
636 ZB1 0.8630
637 7W4 0.8629
638 32X 0.8628
639 BHO 0.8628
640 HRZ 0.8626
641 BAM 0.8623
642 KFH 0.8622
643 PZA 0.8621
644 4AX 0.8620
645 ERH 0.8620
646 RSO 0.8619
647 LGA 0.8619
648 E7Z 0.8617
649 HSE 0.8615
650 7N0 0.8614
651 MA3 0.8614
652 HCS 0.8613
653 1DJ 0.8611
654 PHT 0.8611
655 M3S 0.8609
656 8CM 0.8609
657 PYQ 0.8608
658 AS3 0.8608
659 9PO 0.8606
660 JUG 0.8605
661 5MI 0.8603
662 HX3 0.8600
663 5H1 0.8600
664 FK1 0.8598
665 270 0.8597
666 ISN 0.8597
667 MNN 0.8595
668 14O 0.8595
669 PE0 0.8594
670 BNT 0.8592
671 OMD 0.8585
672 2K4 0.8580
673 SER 0.8577
674 PAV 0.8576
675 BCU 0.8567
676 HVQ 0.8563
677 FHN 0.8560
678 S24 0.8560
679 FEH 0.8560
680 YCP 0.8550
681 PBC 0.8549
682 PSV 0.8539
683 NMJ 0.8531
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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