Receptor
PDB id Resolution Class Description Source Keywords
3DN1 1.8 Å EC: 3.2.1.17 CHLOROPENTAFLUOROBENZENE BINDING IN THE HYDROPHOBIC CAVITY OF T4 LYSOZYME L99A MUTANT BACTERIOPHAGE T4 T4 LYSOZYME HALOGEN BOND HYDROPHOBIC CAVITY HALOGENATED BENZENE ANTIMICROBIAL BACTERIOLYTIC ENZYME GLYCOSIDASE HYDROLASE
Ref.: HALOGENATED BENZENES BOUND WITHIN A NON-POLAR CAVITY IN T4 LYSOZYME PROVIDE EXAMPLES OF I...S AND I...SE HALOGEN-BONDING. J.MOL.BIOL. V. 385 595 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BCF A:900;
 Valid;
 none;
 submit data
202.509 C6 Cl F5 c1(c(...
CL A:903;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
HED A:904;
A:905;
 Invalid;
Invalid;
 none;
none;
 submit data
154.251 C4 H10 O2 S2 C(CSS...
PO4 A:901;
A:902;
 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: BCF; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BCF 1 1
2 F3B 0.470588 1
3 HFB 0.428571 0.923077
Similar Ligands (3D)
Ligand no: 1; Ligand: BCF; Similar ligands found: 628
No: Ligand Similarity coefficient
1 BBF 1.0000
2 ISE 1.0000
3 IBF 0.9989
4 PFB 0.9964
5 PCI 0.9939
6 DQN 0.9912
7 INS 0.9881
8 G6D 0.9863
9 GCS 0.9741
10 GLC 0.9729
11 BGC 0.9724
12 G3F 0.9722
13 LXC 0.9711
14 XYP 0.9692
15 8S0 0.9688
16 EXO 0.9667
17 XXR 0.9646
18 F5B 0.9614
19 3RK 0.9600
20 PBR 0.9575
21 39A 0.9573
22 GAL 0.9560
23 JUG 0.9552
24 TEP 0.9519
25 KJY 0.9497
26 25W 0.9490
27 2ZV 0.9488
28 XYS 0.9484
29 3WA 0.9472
30 CFF 0.9465
31 I1N 0.9464
32 JBQ 0.9458
33 G1O 0.9447
34 FUL 0.9441
35 GRE 0.9433
36 6F0 0.9418
37 SHG 0.9387
38 12B 0.9385
39 5CL 0.9383
40 LGC 0.9382
41 G5V 0.9367
42 6M1 0.9362
43 PYQ 0.9352
44 JFD 0.9350
45 TBS 0.9344
46 ARB 0.9329
47 NTZ 0.9327
48 JIF 0.9326
49 5WX 0.9317
50 ADK 0.9310
51 35C 0.9297
52 0MK 0.9291
53 LKA 0.9290
54 SOE 0.9288
55 YSO 0.9282
56 1WG 0.9282
57 K17 0.9278
58 BTE 0.9277
59 RAM 0.9272
60 PHH 0.9271
61 37T 0.9267
62 9KT 0.9262
63 B53 0.9262
64 AEZ 0.9260
65 3HA 0.9253
66 2H5 0.9250
67 BDP 0.9243
68 2CQ 0.9241
69 7MH 0.9240
70 EQT 0.9239
71 3MG 0.9234
72 ADZ 0.9228
73 32X 0.9228
74 3MA 0.9227
75 T6C 0.9226
76 5Q0 0.9221
77 24W 0.9219
78 PXM 0.9218
79 MT0 0.9207
80 FDB 0.9198
81 JBK 0.9195
82 150 0.9192
83 UQ 0.9190
84 GIO 0.9189
85 B57 0.9189
86 1XN 0.9189
87 HZQ 0.9188
88 YH7 0.9188
89 RM4 0.9185
90 ES1 0.9185
91 PXL 0.9184
92 5SG 0.9183
93 495 0.9182
94 NQ 0.9180
95 HQY 0.9178
96 GUN 0.9178
97 3F0 0.9174
98 1NP 0.9173
99 67N 0.9173
100 7NI 0.9172
101 GIM 0.9172
102 M1A 0.9170
103 RNS 0.9169
104 FE DB1 0.9168
105 MFB 0.9165
106 45C 0.9162
107 ZVO 0.9161
108 O72 0.9161
109 BMA 0.9160
110 DBH 0.9160
111 3M0 0.9159
112 1LM 0.9157
113 GCU 0.9156
114 KYD 0.9153
115 4YS 0.9151
116 BNT 0.9151
117 0CU 0.9149
118 FCB 0.9149
119 1LQ 0.9147
120 TC7 0.9145
121 23A 0.9144
122 BOA 0.9136
123 JPZ 0.9136
124 MVL 0.9135
125 F4Z 0.9134
126 SWD 0.9134
127 ADE 0.9131
128 Q6T 0.9130
129 JBH 0.9130
130 7B4 0.9127
131 7CZ 0.9127
132 PYG 0.9125
133 WOO 0.9125
134 AZA 0.9124
135 1XM 0.9124
136 1SQ 0.9123
137 LI6 0.9123
138 64K 0.9123
139 XAN 0.9121
140 5IQ 0.9120
141 3IT 0.9119
142 HQT 0.9118
143 BSP 0.9117
144 12Q 0.9117
145 06B 0.9113
146 FUC 0.9113
147 IGA 0.9112
148 141 0.9109
149 KJH 0.9109
150 42C 0.9109
151 HTP 0.9108
152 149 0.9108
153 A2F 0.9107
154 HJP 0.9107
155 N5J 0.9106
156 NDM 0.9104
157 GCB 0.9103
158 SAL 0.9102
159 RXA 0.9100
160 QX2 0.9099
161 KBG 0.9099
162 MAN 0.9099
163 AKH 0.9097
164 HLZ 0.9096
165 1U6 0.9096
166 7B3 0.9096
167 PA1 0.9093
168 HPA 0.9089
169 VK3 0.9089
170 TBP 0.9088
171 3CE 0.9086
172 NOJ 0.9086
173 R8V 0.9084
174 FUF 0.9081
175 SKA 0.9081
176 9DG 0.9080
177 IFL 0.9078
178 HH8 0.9075
179 6AP 0.9073
180 7W1 0.9073
181 QWW 0.9070
182 2C9 0.9070
183 7VJ 0.9070
184 9MG 0.9069
185 6GU 0.9068
186 EVA 0.9068
187 NOY 0.9067
188 BE2 0.9067
189 7WA 0.9067
190 7HP 0.9066
191 GLA 0.9066
192 TTL 0.9065
193 JBE 0.9064
194 FFP 0.9064
195 FLM 0.9064
196 RPQ 0.9060
197 ISN 0.9060
198 290 0.9058
199 AHR 0.9056
200 SWA 0.9055
201 2ZQ 0.9054
202 3MC 0.9054
203 GOG 0.9052
204 9HX 0.9050
205 5WY 0.9050
206 4XH 0.9049
207 BCP 0.9049
208 3FA 0.9049
209 FCA 0.9048
210 7HQ 0.9046
211 INE 0.9046
212 5QX 0.9045
213 AZG 0.9045
214 MBD 0.9044
215 UEG 0.9043
216 AZ9 0.9041
217 DUB 0.9041
218 BP1 0.9040
219 1WD 0.9040
220 DX4 0.9040
221 6MH 0.9039
222 Q88 0.9038
223 SVN 0.9037
224 2FG 0.9037
225 PE0 0.9035
226 9DA 0.9034
227 ALL 0.9033
228 GOX 0.9032
229 ARA 0.9029
230 7W4 0.9024
231 DPZ 0.9024
232 82I 0.9024
233 K6X 0.9023
234 GOO 0.9022
235 PM6 0.9020
236 KGK 0.9017
237 6MP 0.9017
238 HQD 0.9016
239 G2F 0.9015
240 HH5 0.9013
241 M0Q 0.9010
242 680 0.9010
243 2CM 0.9008
244 FBT 0.9008
245 UNC 0.9007
246 I3A 0.9007
247 AJV 0.9007
248 5WV 0.9007
249 0TR 0.9005
250 CFP 0.9004
251 GMN 0.9002
252 B60 0.9000
253 4SV 0.8999
254 10L 0.8999
255 P3K 0.8999
256 GTZ 0.8998
257 ES4 0.8997
258 A7W 0.8997
259 F05 0.8996
260 MEW 0.8995
261 7ZE 0.8994
262 3U4 0.8987
263 4AA 0.8987
264 0P6 0.8986
265 7VS 0.8986
266 K8X 0.8982
267 JKE 0.8982
268 AZ8 0.8979
269 ES6 0.8979
270 M0W 0.8979
271 GIV 0.8979
272 L7T 0.8978
273 948 0.8978
274 DFB 0.8978
275 MCT 0.8975
276 KKN 0.8975
277 TM4 0.8973
278 HXX 0.8972
279 CWM 0.8970
280 M1H 0.8970
281 2D0 0.8968
282 PQ0 0.8966
283 BR8 0.8966
284 KIB 0.8964
285 CWS 0.8964
286 GLT 0.8964
287 94B 0.8962
288 ES0 0.8962
289 IJZ 0.8962
290 0N7 0.8962
291 APZ 0.8958
292 Q24 0.8957
293 ASO 0.8955
294 SOR 0.8954
295 FOT 0.8953
296 M1E 0.8953
297 RIP 0.8952
298 MSN 0.8952
299 8CM 0.8951
300 ZWZ 0.8951
301 HHA 0.8950
302 0FN 0.8950
303 ES7 0.8946
304 MZB 0.8946
305 7WV 0.8943
306 KUF 0.8941
307 QOS 0.8939
308 5M0 0.8938
309 F81 0.8937
310 NID 0.8935
311 2MY 0.8935
312 TFU 0.8932
313 MT5 0.8931
314 HNQ 0.8929
315 4JO 0.8925
316 MAQ 0.8922
317 43M 0.8922
318 PHT 0.8922
319 3DO 0.8920
320 1GN 0.8920
321 2AC 0.8920
322 J9W 0.8920
323 M5K 0.8916
324 TDR 0.8916
325 YIO 0.8916
326 5RG 0.8915
327 URF 0.8913
328 PRF 0.8913
329 TOF 0.8911
330 0RW 0.8911
331 GTQ 0.8910
332 13X 0.8909
333 C2U 0.8907
334 5AN 0.8905
335 4HC 0.8905
336 6UA 0.8902
337 TH0 0.8902
338 XBZ 0.8900
339 329 0.8899
340 4HO 0.8899
341 NPY 0.8897
342 KT7 0.8895
343 MO8 0.8895
344 ASC 0.8895
345 AQO 0.8894
346 94N 0.8892
347 IFM 0.8891
348 XQG 0.8887
349 BR9 0.8886
350 MWJ 0.8886
351 3DM 0.8885
352 M6N 0.8884
353 6AI 0.8884
354 X6X 0.8881
355 4ZE 0.8880
356 4CL 0.8880
357 A1U 0.8879
358 42A 0.8879
359 1MC 0.8878
360 2EC 0.8877
361 MWM 0.8877
362 4JJ 0.8877
363 MRW 0.8876
364 1P7 0.8876
365 260 0.8874
366 NTM 0.8874
367 DBJ 0.8873
368 MZG 0.8873
369 WBU 0.8872
370 LZM 0.8872
371 8XQ 0.8872
372 3Z7 0.8872
373 6CS 0.8872
374 MBG 0.8871
375 PYD 0.8871
376 3MH 0.8870
377 KFH 0.8870
378 9EW 0.8869
379 27Y 0.8867
380 5UC 0.8867
381 CLZ 0.8866
382 GAF 0.8866
383 WDL 0.8864
384 ICP 0.8863
385 HLR 0.8858
386 LCN 0.8858
387 X09 0.8857
388 QUZ 0.8853
389 EA1 0.8852
390 TTY 0.8851
391 AX2 0.8851
392 CTS 0.8849
393 M1Q 0.8848
394 XYD 0.8848
395 BZX 0.8847
396 5MH 0.8846
397 DIE 0.8846
398 JZ2 0.8845
399 IV2 0.8844
400 5B1 0.8843
401 5JC 0.8842
402 MFU 0.8842
403 DHQ 0.8842
404 GXY 0.8841
405 2ZX 0.8839
406 QBK 0.8839
407 3Z8 0.8836
408 DIN 0.8834
409 FYU 0.8831
410 DHK 0.8830
411 AJ2 0.8828
412 UAN 0.8826
413 3AY 0.8824
414 2MP 0.8824
415 54G 0.8821
416 2YU 0.8821
417 275 0.8819
418 86J 0.8818
419 34A 0.8816
420 03V 0.8816
421 TM7 0.8815
422 IUR 0.8815
423 SX1 0.8814
424 HT4 0.8812
425 ZB1 0.8811
426 8H8 0.8808
427 H33 0.8808
428 GLF 0.8808
429 3ID 0.8808
430 KLW 0.8807
431 HMH 0.8807
432 5CU 0.8806
433 DRL 0.8806
434 QWN 0.8806
435 F0J 0.8804
436 MUA 0.8804
437 5NU 0.8804
438 5ZE 0.8803
439 E7Z 0.8802
440 B55 0.8802
441 AMG 0.8802
442 GXL 0.8800
443 QPR 0.8800
444 QXW 0.8800
445 GDE 0.8799
446 XQ0 0.8798
447 18N 0.8798
448 8IG 0.8797
449 S76 0.8797
450 5MK 0.8793
451 SYA 0.8793
452 URC 0.8792
453 DMD 0.8791
454 FDK 0.8789
455 HMU 0.8789
456 JZ3 0.8787
457 Y8I 0.8786
458 LSA 0.8785
459 COU 0.8785
460 226 0.8785
461 EJZ 0.8783
462 FH2 0.8783
463 4AN 0.8781
464 FLV 0.8779
465 DFU 0.8777
466 TLD 0.8775
467 D07 0.8773
468 K3Q 0.8773
469 G4D 0.8771
470 JB5 0.8769
471 IDH 0.8769
472 JAE 0.8766
473 KIA 0.8765
474 4FS 0.8765
475 GTR 0.8765
476 2HQ 0.8764
477 KJ5 0.8761
478 NK 0.8761
479 5MB 0.8760
480 2CK 0.8760
481 B62 0.8760
482 5RO 0.8759
483 OXZ 0.8759
484 5RN 0.8759
485 V55 0.8758
486 ES9 0.8755
487 DIU 0.8755
488 4M0 0.8755
489 4ZC 0.8754
490 G3E 0.8752
491 CGB 0.8752
492 ES5 0.8751
493 6VD 0.8749
494 ERH 0.8749
495 14O 0.8744
496 4ME 0.8744
497 24B 0.8742
498 FSW 0.8742
499 8TX 0.8742
500 BHA 0.8742
501 FA0 0.8741
502 XHP 0.8740
503 BTY 0.8739
504 209 0.8739
505 5H1 0.8738
506 2AQ 0.8737
507 AFR 0.8736
508 OCH 0.8735
509 7D2 0.8731
510 TH7 0.8731
511 H4N 0.8730
512 9TZ 0.8729
513 5MI 0.8729
514 F60 0.8724
515 1DW 0.8723
516 NSP 0.8723
517 ZZT 0.8722
518 JXN 0.8722
519 SFU 0.8720
520 FK1 0.8718
521 DOB 0.8717
522 DEN 0.8717
523 2A7 0.8714
524 11S 0.8714
525 X05 0.8710
526 44W 0.8709
527 2K4 0.8708
528 4MU 0.8708
529 SJ5 0.8706
530 4M4 0.8705
531 BZF 0.8705
532 0FO 0.8704
533 0CT 0.8704
534 IND 0.8701
535 VNJ 0.8698
536 H42 0.8696
537 CTL 0.8696
538 0W8 0.8695
539 R8A 0.8695
540 BZI 0.8693
541 PAF 0.8693
542 LT2 0.8692
543 270 0.8688
544 P92 0.8685
545 DEE 0.8684
546 QAT 0.8682
547 4JP 0.8682
548 GVH 0.8681
549 X8D 0.8678
550 QX4 0.8676
551 75K 0.8676
552 4Z4 0.8674
553 44V 0.8673
554 VNL 0.8673
555 MMA 0.8670
556 9PY 0.8670
557 DMJ 0.8670
558 GCW 0.8670
559 AX7 0.8669
560 JTH 0.8668
561 PX7 0.8667
562 8NY 0.8667
563 K22 0.8666
564 6M9 0.8665
565 5NE 0.8665
566 0R1 0.8665
567 J5I 0.8662
568 TCZ 0.8659
569 8WT 0.8658
570 DQU 0.8656
571 BEA 0.8656
572 K32 0.8653
573 CN0 0.8651
574 GYP 0.8651
575 OTW 0.8650
576 MNM 0.8646
577 3XX 0.8646
578 0R0 0.8642
579 FGZ 0.8640
580 ABE 0.8640
581 ICO 0.8639
582 QAS 0.8636
583 2AK 0.8635
584 D3M 0.8634
585 SXS 0.8632
586 IDM 0.8632
587 MPI 0.8631
588 L3Q 0.8630
589 2CH 0.8629
590 2MI 0.8625
591 ABV 0.8624
592 7WR 0.8621
593 SE2 0.8621
594 5JL 0.8620
595 XAZ 0.8618
596 5OB 0.8617
597 5JQ 0.8616
598 3FH 0.8615
599 LZ1 0.8614
600 4XV 0.8614
601 FBG 0.8611
602 DGJ 0.8610
603 AUD 0.8610
604 ZZ3 0.8606
605 GAG 0.8604
606 HX3 0.8603
607 MVN 0.8602
608 CAQ 0.8602
609 MWP 0.8597
610 6BL 0.8593
611 MXX 0.8586
612 GCV 0.8582
613 SYV 0.8580
614 QSH 0.8576
615 HTS 0.8569
616 4XS 0.8568
617 FBB 0.8561
618 BZ3 0.8559
619 M2K 0.8557
620 OXC 0.8544
621 8LG 0.8542
622 93Q 0.8538
623 1AN 0.8533
624 KPL 0.8530
625 ORO 0.8529
626 7ME 0.8528
627 N8Y 0.8516
628 BEW 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback