Receptor
PDB id Resolution Class Description Source Keywords
1LI2 2 Å EC: 3.2.1.17 T4 LYSOZYME MUTANT L99A/M102Q BOUND BY PHENOL ENTEROBACTERIA PHAGE T4 GLYCOSIDASE BACTERIOLYTIC ENZYME HYDROLASE
Ref.: A MODEL BINDING SITE FOR TESTING SCORING FUNCTIONS IN MOLECULAR DOCKING J.MOL.BIOL. V. 322 339 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BME A:169;
A:170;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S C(CS)...
CL A:173;
A:178;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
IPH A:400;
Valid;
none;
Kd = 91 uM
94.111 C6 H6 O c1ccc...
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: IPH; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 IPH 1 1
2 HQE 0.4375 0.769231
3 RCO 0.421053 0.666667
4 HX8 0.407407 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: IPH; Similar ligands found: 649
No: Ligand Similarity coefficient
1 CYH 1.0269
2 93B 1.0000
3 V1L 1.0000
4 A2Q 1.0000
5 2IM 1.0000
6 CXL 1.0000
7 HAI 1.0000
8 7EX 1.0000
9 ASP 1.0000
10 ETF 1.0000
11 L60 1.0000
12 GXE 1.0000
13 8CL 1.0000
14 3AP 1.0000
15 2AP 1.0000
16 MBN 1.0000
17 4AP 1.0000
18 LGA 1.0000
19 WOT 1.0000
20 9PO 1.0000
21 HVK 1.0000
22 HRZ 1.0000
23 1CB 0.9946
24 TTO 0.9939
25 HHN 0.9935
26 6SP 0.9930
27 ATQ 0.9900
28 BAQ 0.9885
29 GBL 0.9885
30 PIH 0.9864
31 HGW 0.9844
32 CEJ 0.9832
33 HYN 0.9831
34 2KT 0.9825
35 MB3 0.9825
36 3TR 0.9825
37 MZY 0.9825
38 AMC 0.9823
39 3MT 0.9822
40 KSW 0.9818
41 282 0.9813
42 AMT 0.9805
43 HSL 0.9803
44 MZ0 0.9803
45 SYN 0.9791
46 MR3 0.9789
47 ECE 0.9782
48 5MP 0.9781
49 HPY 0.9777
50 URA 0.9766
51 HOW 0.9762
52 26D 0.9748
53 FPI 0.9747
54 2MZ 0.9746
55 4MZ 0.9746
56 1MZ 0.9744
57 2AI 0.9742
58 DUC 0.9742
59 4JU 0.9736
60 DGY 0.9723
61 5KX 0.9721
62 MMZ 0.9720
63 4AX 0.9718
64 HBX 0.9717
65 ABN 0.9714
66 PYF 0.9707
67 LG4 0.9707
68 LG3 0.9707
69 APY 0.9705
70 H3M 0.9698
71 93Q 0.9698
72 CYT 0.9698
73 DA1 0.9697
74 PLQ 0.9696
75 ICC 0.9696
76 24T 0.9693
77 XIX 0.9691
78 FPN 0.9689
79 JZ6 0.9688
80 284 0.9685
81 CRS 0.9684
82 PCR 0.9684
83 25T 0.9677
84 NBE 0.9676
85 8GF 0.9673
86 HUI 0.9672
87 PY7 0.9669
88 40O 0.9668
89 NVI 0.9668
90 3ZQ 0.9667
91 4XX 0.9665
92 8LG 0.9665
93 2MH 0.9662
94 CAQ 0.9657
95 RP7 0.9649
96 ES3 0.9646
97 PRI 0.9645
98 PXY 0.9643
99 25R 0.9640
100 1AN 0.9639
101 938 0.9637
102 LG5 0.9636
103 BVF 0.9635
104 9CL 0.9635
105 BEW 0.9633
106 CIG 0.9632
107 BNZ 0.9632
108 3CH 0.9630
109 B20 0.9629
110 DTI 0.9628
111 DMI 0.9628
112 03W 0.9626
113 SMB 0.9625
114 2CH 0.9622
115 BYZ 0.9620
116 1MR 0.9618
117 JZ0 0.9617
118 PYJ 0.9616
119 DXX 0.9614
120 HTS 0.9614
121 MLI 0.9613
122 1DH 0.9613
123 FP2 0.9610
124 DSN 0.9610
125 HIU 0.9607
126 2RA 0.9604
127 XYS 0.9603
128 285 0.9603
129 280 0.9603
130 4CH 0.9603
131 0PY 0.9602
132 MLA 0.9600
133 DMG 0.9600
134 E60 0.9599
135 SER 0.9599
136 PHZ 0.9597
137 TMZ 0.9597
138 92Z 0.9596
139 IDH 0.9596
140 4JN 0.9591
141 3ZS 0.9588
142 TMT 0.9588
143 B24 0.9585
144 6X8 0.9583
145 THR 0.9582
146 A3B 0.9582
147 DBB 0.9582
148 76X 0.9582
149 BML 0.9581
150 4HS 0.9580
151 BVC 0.9579
152 3PY 0.9579
153 L89 0.9576
154 HVQ 0.9576
155 DE2 0.9568
156 P1R 0.9563
157 BVG 0.9561
158 PYZ 0.9559
159 IOL 0.9554
160 KG7 0.9553
161 4H2 0.9548
162 278 0.9544
163 GOL 0.9543
164 2AF 0.9540
165 CYS 0.9539
166 OXL 0.9532
167 HGQ 0.9528
168 XAP 0.9524
169 J1Z 0.9521
170 HEW 0.9516
171 M3T 0.9514
172 B3R 0.9513
173 XYP 0.9506
174 OXE 0.9506
175 OXM 0.9503
176 2EZ 0.9500
177 39J 0.9499
178 HHQ 0.9497
179 4DX 0.9487
180 ABA 0.9484
181 PYR 0.9456
182 BU4 0.9455
183 1AC 0.9443
184 OXD 0.9440
185 ALO 0.9437
186 JZ3 0.9434
187 FPY 0.9431
188 VAL 0.9431
189 URF 0.9429
190 GVH 0.9428
191 C5J 0.9428
192 MAK 0.9420
193 MRY 0.9419
194 FW5 0.9417
195 3MC 0.9415
196 3OH 0.9413
197 HGY 0.9412
198 R8A 0.9411
199 YHO 0.9410
200 4JP 0.9405
201 TDR 0.9400
202 YAN 0.9400
203 1MC 0.9396
204 LAC 0.9395
205 1PT 0.9393
206 286 0.9388
207 IND 0.9383
208 RSF 0.9382
209 1AB 0.9380
210 R1X 0.9380
211 R2B 0.9380
212 BZI 0.9380
213 275 0.9377
214 EDG 0.9376
215 MPI 0.9376
216 PYG 0.9374
217 WBU 0.9373
218 DAB 0.9373
219 0R1 0.9372
220 FFP 0.9371
221 PYD 0.9371
222 ICP 0.9371
223 MLM 0.9370
224 NK 0.9368
225 DEN 0.9368
226 3FA 0.9368
227 MCT 0.9367
228 BZF 0.9367
229 0CT 0.9365
230 JZ1 0.9365
231 GMN 0.9363
232 ALA 0.9362
233 MBD 0.9361
234 A1U 0.9360
235 LZ1 0.9359
236 2AC 0.9353
237 KIV 0.9352
238 4HO 0.9349
239 TM4 0.9346
240 IDM 0.9341
241 2C9 0.9338
242 1XX 0.9336
243 C2N 0.9335
244 6MH 0.9334
245 4CL 0.9333
246 MWM 0.9333
247 4ZE 0.9331
248 FLM 0.9329
249 IMR 0.9328
250 GXV 0.9323
251 DAL 0.9322
252 XYD 0.9319
253 2OP 0.9317
254 3CE 0.9315
255 4JJ 0.9313
256 DCY 0.9310
257 2MY 0.9309
258 BR9 0.9309
259 3GR 0.9307
260 AKB 0.9306
261 0R0 0.9305
262 JZ2 0.9303
263 PYM 0.9302
264 DUB 0.9300
265 2MP 0.9300
266 34A 0.9290
267 ALQ 0.9288
268 NIS 0.9286
269 XBZ 0.9285
270 23W 0.9284
271 27Y 0.9283
272 TH0 0.9277
273 PRO 0.9275
274 AOA 0.9275
275 DTL 0.9272
276 HT4 0.9270
277 3MH 0.9269
278 JZ9 0.9268
279 LER 0.9267
280 LXC 0.9267
281 2YU 0.9266
282 0TR 0.9260
283 OHG 0.9260
284 43M 0.9259
285 MWJ 0.9258
286 5UC 0.9256
287 2CM 0.9251
288 OXQ 0.9246
289 MEU 0.9246
290 1DU 0.9243
291 BAL 0.9243
292 NEQ 0.9243
293 BUO 0.9240
294 5Y9 0.9240
295 MZG 0.9239
296 FOA 0.9239
297 4JO 0.9239
298 SAR 0.9237
299 2DR 0.9235
300 PYC 0.9230
301 5JC 0.9229
302 AX2 0.9229
303 2HA 0.9226
304 LDU 0.9226
305 WDL 0.9220
306 TFB 0.9218
307 5MH 0.9217
308 BP9 0.9217
309 HBS 0.9217
310 3AY 0.9216
311 NCM 0.9216
312 NAK 0.9212
313 JBN 0.9210
314 5ZE 0.9208
315 IUR 0.9202
316 64K 0.9200
317 TM7 0.9199
318 JZ7 0.9198
319 9X7 0.9194
320 MMU 0.9193
321 P2D 0.9193
322 2ZX 0.9188
323 GBD 0.9183
324 13X 0.9183
325 BUA 0.9181
326 2PC 0.9178
327 BEZ 0.9178
328 IT2 0.9177
329 5AN 0.9174
330 6UA 0.9173
331 BEN 0.9169
332 SGL 0.9169
333 6PC 0.9165
334 GAG 0.9164
335 3HL 0.9164
336 HY3 0.9163
337 QOS 0.9162
338 5AC 0.9158
339 9YL 0.9152
340 SMV 0.9150
341 C2A 0.9147
342 47J 0.9146
343 NCA 0.9146
344 Y8I 0.9145
345 94N 0.9145
346 NBZ 0.9141
347 VGL 0.9140
348 PZA 0.9140
349 ARA 0.9140
350 TLD 0.9138
351 RIB 0.9133
352 7CZ 0.9131
353 YCP 0.9131
354 ERH 0.9130
355 TZC 0.9129
356 OXZ 0.9126
357 HDA 0.9125
358 0MK 0.9125
359 MLT 0.9124
360 265 0.9120
361 HBA 0.9118
362 PRS 0.9116
363 NIO 0.9116
364 HSE 0.9110
365 DPR 0.9109
366 FBA 0.9108
367 AHR 0.9103
368 OAA 0.9103
369 ARB 0.9103
370 273 0.9101
371 BAM 0.9098
372 IQ0 0.9097
373 QSC 0.9097
374 SS2 0.9095
375 TP5 0.9095
376 FAH 0.9095
377 JAB 0.9094
378 BR8 0.9093
379 2HE 0.9093
380 BMD 0.9089
381 AZF 0.9087
382 JZ5 0.9084
383 GOA 0.9084
384 M58 0.9081
385 UNU 0.9079
386 IFM 0.9078
387 AAE 0.9076
388 NTN 0.9075
389 SS1 0.9075
390 69O 0.9073
391 9TY 0.9073
392 RIP 0.9071
393 4JL 0.9070
394 C21 0.9069
395 LMR 0.9066
396 51F 0.9065
397 MAE 0.9060
398 MRZ 0.9058
399 FUB 0.9057
400 4VP 0.9053
401 192 0.9050
402 C2B 0.9047
403 T2C 0.9047
404 FJO 0.9046
405 ADE 0.9043
406 AGK 0.9040
407 BUQ 0.9035
408 HPA 0.9027
409 JIF 0.9027
410 DFU 0.9027
411 SSN 0.9026
412 BAE 0.9025
413 IVA 0.9025
414 9DA 0.9022
415 MZW 0.9022
416 6MP 0.9018
417 SIN 0.9017
418 DFB 0.9017
419 4JM 0.9017
420 RUU 0.9016
421 60P 0.9013
422 PPI 0.9012
423 3HR 0.9011
424 NVA 0.9011
425 AC0 0.9010
426 NIE 0.9008
427 YTB 0.9008
428 FLA 0.9008
429 ABE 0.9007
430 9HX 0.9004
431 PBC 0.9004
432 PHB 0.9002
433 23A 0.9002
434 HSM 0.8996
435 7HP 0.8993
436 GLV 0.8991
437 Z6J 0.8988
438 PAE 0.8986
439 ASN 0.8986
440 O7U 0.8984
441 TF4 0.8984
442 CRN 0.8984
443 PCA 0.8984
444 AKR 0.8983
445 GLY 0.8983
446 TCZ 0.8982
447 D2P 0.8982
448 HCS 0.8981
449 10L 0.8981
450 DTU 0.8973
451 J3K 0.8972
452 H8N 0.8970
453 CHT 0.8970
454 PM6 0.8969
455 RSO 0.8969
456 CSS 0.8960
457 F81 0.8957
458 ES4 0.8957
459 EGD 0.8956
460 4XR 0.8950
461 CP 0.8946
462 BP1 0.8946
463 7WA 0.8946
464 F50 0.8943
465 FUF 0.8940
466 HVB 0.8936
467 FUC 0.8934
468 R3W 0.8933
469 HAE 0.8932
470 MTG 0.8930
471 CEE 0.8929
472 M2H 0.8926
473 3CL 0.8924
474 ICN 0.8923
475 GIF 0.8922
476 NHY 0.8919
477 FUL 0.8919
478 PEL 0.8911
479 BTE 0.8910
480 AGU 0.8909
481 PEA 0.8909
482 KOJ 0.8903
483 CIZ 0.8902
484 ODV 0.8901
485 ITN 0.8898
486 BNS 0.8895
487 MGX 0.8891
488 F3V 0.8890
489 270 0.8889
490 IMD 0.8889
491 7MH 0.8887
492 HUH 0.8884
493 FAN 0.8884
494 TAU 0.8882
495 NMU 0.8881
496 271 0.8880
497 2A1 0.8879
498 SEJ 0.8878
499 P92 0.8877
500 2MI 0.8873
501 PZO 0.8872
502 FP1 0.8872
503 UY7 0.8872
504 AX7 0.8869
505 260 0.8869
506 3XX 0.8866
507 61G 0.8864
508 1WD 0.8862
509 TRI 0.8862
510 2XX 0.8861
511 HYP 0.8861
512 SAL 0.8860
513 HMH 0.8858
514 JBE 0.8856
515 HY1 0.8852
516 PAV 0.8849
517 JFD 0.8848
518 FCA 0.8848
519 HZP 0.8847
520 BZX 0.8847
521 UYA 0.8845
522 PBE 0.8841
523 SLP 0.8840
524 NSP 0.8839
525 T6C 0.8836
526 BE2 0.8835
527 KYD 0.8835
528 261 0.8829
529 6AI 0.8828
530 F05 0.8827
531 H76 0.8827
532 9A4 0.8827
533 6HQ 0.8820
534 32O 0.8819
535 IP0 0.8818
536 24B 0.8818
537 1LN 0.8816
538 3U4 0.8813
539 TSZ 0.8808
540 ZZT 0.8807
541 VNJ 0.8805
542 NMJ 0.8802
543 ATO 0.8799
544 HLT 0.8799
545 CXF 0.8798
546 4SV 0.8798
547 3Z7 0.8794
548 ITU 0.8790
549 14J 0.8785
550 QUZ 0.8784
551 HLR 0.8782
552 BTL 0.8781
553 ES6 0.8780
554 8NY 0.8779
555 TAY 0.8779
556 9EW 0.8777
557 POA 0.8777
558 HMU 0.8769
559 FCN 0.8769
560 3SK 0.8769
561 H4N 0.8768
562 40E 0.8766
563 XM0 0.8761
564 SVN 0.8758
565 PPF 0.8758
566 PXO 0.8755
567 SWD 0.8754
568 XPO 0.8753
569 GLC 0.8748
570 NPY 0.8747
571 2A7 0.8746
572 FK1 0.8744
573 BSX 0.8742
574 ILE 0.8740
575 5H1 0.8740
576 ZZ3 0.8738
577 TBP 0.8737
578 L3Q 0.8735
579 JKE 0.8729
580 HV2 0.8728
581 ES9 0.8727
582 S76 0.8724
583 5MI 0.8723
584 2K4 0.8722
585 FYU 0.8721
586 URP 0.8719
587 14O 0.8718
588 11S 0.8718
589 F60 0.8716
590 5MB 0.8716
591 0RW 0.8715
592 IHG 0.8715
593 2CK 0.8712
594 JZ4 0.8711
595 BRP 0.8711
596 HX3 0.8706
597 150 0.8706
598 PUT 0.8705
599 1BP 0.8704
600 1DW 0.8704
601 4ZC 0.8703
602 BXA 0.8700
603 1WG 0.8699
604 6M4 0.8691
605 TAR 0.8681
606 1DQ 0.8680
607 DCD 0.8679
608 G2F 0.8677
609 8GC 0.8677
610 ABV 0.8674
611 NPO 0.8673
612 ALF 0.8670
613 2LP 0.8668
614 4CS 0.8664
615 7WV 0.8662
616 45C 0.8660
617 RM4 0.8657
618 2CQ 0.8655
619 PAF 0.8655
620 TH7 0.8646
621 ETM 0.8645
622 AUD 0.8642
623 JAE 0.8637
624 TB6 0.8635
625 GOO 0.8629
626 URQ 0.8623
627 F4Z 0.8620
628 3NT 0.8617
629 NOJ 0.8615
630 PTO 0.8614
631 TC7 0.8613
632 7WG 0.8613
633 5HN 0.8607
634 8H8 0.8603
635 RNS 0.8597
636 UGC 0.8590
637 TCV 0.8589
638 WCE 0.8586
639 Z82 0.8578
640 35C 0.8577
641 MSF 0.8573
642 3AB 0.8570
643 FQI 0.8567
644 53C 0.8567
645 GAB 0.8566
646 3HB 0.8559
647 HIO 0.8550
648 OVV 0.8549
649 6M9 0.8543
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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