Receptor
PDB id Resolution Class Description Source Keywords
1U9N 2.3 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE TRANSCRIPTIONAL REGULATOR ETHR IN A LIGAND BOUND CONFORMATION OPENS THERAPEUTIC PERSPECTIVES A GAINST TUBERCULOSIS AND LEPROSY MYCOBACTERIUM TUBERCULOSIS TETR FAMILY TRANSCRIPTIONAL REPRESSOR PROTEIN-LIGAND COMPLEX DNA BINDING PROTEIN
Ref.: STRUCTURE OF ETHR IN A LIGAND BOUND CONFORMATION REVEALS THERAPEUTIC PERSPECTIVES AGAINST TUBERCULOSIS MOL.CELL V. 16 301 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CNS A:1001;
Valid;
none;
submit data
368.637 C24 H48 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3SFI 2.31 Å NON-ENZYME: TRANSCRIPT_TRANSLATE ETHIONAMIDE BOOSTERS PART 2: COMBINING BIOISOSTERIC REPLACEM STRUCTURE-BASED DRUG DESIGN TO SOLVE PHARMACOKINETIC ISSUESS ERIES OF POTENT 1,2,4-OXADIAZOLE ETHR INHIBITORS. MYCOBACTERIUM TUBERCULOSIS TETR-FAMILY TRANSCRITPTIONAL REGULATORY REPRESSOR INHIBITODNA BINDING PROTEIN TRANSCRIPTION REPRESSOR-INHIBITOR COMP
Ref.: ETHIONAMIDE BOOSTERS. 2. COMBINING BIOISOSTERIC REP AND STRUCTURE-BASED DRUG DESIGN TO SOLVE PHARMACOKI ISSUES IN A SERIES OF POTENT 1,2,4-OXADIAZOLE ETHR INHIBITORS. J.MED.CHEM. V. 55 68 2012
Members (64)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 5J1U - P93 C10 H14 N2 O2 c1cocc1CNC....
2 5MYT - ZQC C16 H13 N3 O S2 CSc1ccc(cc....
3 3SFI ic50 = 0.4 uM 3SF C15 H17 F3 N4 O2 S c1csc(n1)c....
4 3Q0W - LL5 C16 H22 N4 O2 S CC(C)[C@@H....
5 6HO0 - GFK C19 H19 F3 N4 O3 S COc1ccc2c(....
6 4M3E ic50 = 0.56 uM 2B3 C17 H20 F3 N3 O3 S2 CCCS(=O)(=....
7 1U9N - CNS C24 H48 O2 CCCCCCCCCC....
8 5MYS ic50 = 50 uM YP6 C16 H12 F N3 O2 S c1ccnc(c1)....
9 6HOF - GJ8 C20 H18 F3 N3 O3 S2 c1ccc(cc1)....
10 5F08 Kd = 3 uM 5TG C25 H39 N3 O3 CC(C)(C)OC....
11 5MYL ic50 = 9.9 uM Q2N C16 H12 F N3 O S c1ccnc(c1)....
12 6HOA - GGN C21 H20 F3 N3 O S CCCc1cc(cc....
13 3O8G ic50 = 7.4 uM O8G C13 H14 N6 O2 S c1cc(sc1)c....
14 5F0C - 5TE C19 H28 N2 O c1cc(cc(c1....
15 6HO8 - GG8 C9 H10 F3 N O2 S c1ccc(cc1)....
16 5IOY Kd = 6 uM 6C5 C11 H20 N2 O C1CCC(C1)C....
17 5F1J Kd = 12 uM 5TO C12 H21 N O C1CCC(C1)C....
18 5F27 - 5TT C13 H20 N2 CNCc1ccc(c....
19 5MYR ic50 = 22 uM UDY C15 H9 F N4 S2 c1ccnc(c1)....
20 6HO5 - GH8 C30 H32 N2 O3 CC(C)N1CCC....
21 5MYM ic50 = 3.9 uM HYV C24 H29 N5 O S c1ccc(cc1)....
22 5NJ0 - 8YW C16 H14 N2 O6 c1cc(ccc1[....
23 5NIZ - 8YT C17 H24 N2 O3 C[C@@H]1C[....
24 5J3L Kd = 16 uM 6FR C11 H21 N O2 S C1CCC(C1)C....
25 6HO2 - GHN C16 H17 F3 N2 O4 S2 CCOC(=O)Cc....
26 4M3G ic50 = 0.55 uM 2G1 C13 H13 F3 N2 O2 S2 Cc1nc(cs1)....
27 6HOC - GJE C10 H9 F3 N4 O c1cc(ccc1C....
28 3O8H ic50 = 580 nM O8H C22 H22 I N7 O4 S2 c1cc(sc1)c....
29 5MXK ic50 = 0.15 mM ZHA C12 H13 N O2 CC(=O)Nc1c....
30 5IOZ Kd = 11 uM 6C4 C12 H21 N O C1CCC(C1)C....
31 6HOB - GJ5 C17 H19 F3 N2 O S CC(C)Cc1nc....
32 6HNX - GFZ C29 H30 N2 O3 CC(C)N1CCC....
33 6HO7 - GHQ C10 H10 F3 N O c1ccc(cc1)....
34 5EZH Kd = 24 uM 841 C16 H24 N4 O c1ccnc(c1)....
35 5MWO ic50 = 0.19 mM J6W C10 H10 O S Cc1ccc2c(c....
36 5EYR Kd = 5 uM 5T0 C20 H31 N3 O CNCc1ccc(c....
37 6HO4 - GFQ C19 H23 F3 N2 O S CC(C)CCCc1....
38 3G1O ic50 = 38 uM RF1 C16 H21 N3 O3 S CC(C)(C)OC....
39 5NIO - 8YH C11 H22 N2 O CCCCNC(=O)....
40 6HO1 - GFW C18 H24 N2 O4 S2 CCOC(=O)Cc....
41 5F0H ic50 = 33 uM 5TC C27 H34 N4 O c1cc(ccc1C....
42 4M3D ic50 = 3.9 uM 2H2 C19 H17 F3 N2 O3 S c1ccc(cc1)....
43 5J1R Kd = 22 uM 6FG C11 H15 N O2 c1cocc1CCC....
44 6HOE - GH2 C17 H17 F3 N2 O3 S CCOC(=O)Cc....
45 3SDG ic50 = 2.8 uM 3SE C14 H15 F3 N4 O2 S c1csc(n1)c....
46 6HOD - GHK C15 H14 N2 O4 S2 c1ccc(cc1)....
47 6HNZ - GH5 C17 H18 F3 N3 O2 c1ccc(cc1)....
48 6HO9 - GHB C16 H19 F3 N4 O CC(C)Cc1cn....
49 4DW6 - 0MN C22 H18 N2 O3 S COc1cccc(c....
50 3G1L - RF2 C14 H10 F N3 c1ccc(cc1)....
51 5IP6 - 6C9 C10 H18 N2 O2 C1CCN(C1)C....
52 5MXV ic50 = 12 uM K3T C12 H8 Cl F N2 O S2 c1cc2c(cc1....
53 5IPA Kd = 20 uM 6C8 C11 H13 N O2 c1cocc1/C=....
54 5NIM - 8YE C14 H16 N4 O3 CCCc1cc(no....
55 6HO6 - GGK C13 H15 F3 N2 O4 S2 CS(=O)(=O)....
56 5F0F Kd = 1 uM 5TD C19 H25 N3 O c1cc(ccc1C....
57 5MYW - WCU C13 H12 N2 O2 c1ccc(c(c1....
58 5MYN ic50 = 30 uM ZUF C13 H9 Cl N4 S c1ccnc(c1)....
59 6HO3 - GJ2 C18 H17 F3 N2 O4 S2 c1ccc(cc1)....
60 4M3F ic50 = 4.9 uM 2D1 C15 H20 N2 O2 S2 Cc1nc(cs1)....
61 5EZG Kd = 12 uM 5T4 C15 H23 N5 O c1cnc(nc1)....
62 4M3B ic50 = 0.4 uM 2B2 C14 H13 F3 N2 O S Cc1nc(cs1)....
63 3G1M ic50 = 0.522 uM RF3 C17 H17 N3 O2 S2 c1cc(sc1)C....
64 3TP0 - FO5 C14 H14 N4 O2 S c1cc(sc1)c....
70% Homology Family (64)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 5J1U - P93 C10 H14 N2 O2 c1cocc1CNC....
2 5MYT - ZQC C16 H13 N3 O S2 CSc1ccc(cc....
3 3SFI ic50 = 0.4 uM 3SF C15 H17 F3 N4 O2 S c1csc(n1)c....
4 3Q0W - LL5 C16 H22 N4 O2 S CC(C)[C@@H....
5 6HO0 - GFK C19 H19 F3 N4 O3 S COc1ccc2c(....
6 4M3E ic50 = 0.56 uM 2B3 C17 H20 F3 N3 O3 S2 CCCS(=O)(=....
7 1U9N - CNS C24 H48 O2 CCCCCCCCCC....
8 5MYS ic50 = 50 uM YP6 C16 H12 F N3 O2 S c1ccnc(c1)....
9 6HOF - GJ8 C20 H18 F3 N3 O3 S2 c1ccc(cc1)....
10 5F08 Kd = 3 uM 5TG C25 H39 N3 O3 CC(C)(C)OC....
11 5MYL ic50 = 9.9 uM Q2N C16 H12 F N3 O S c1ccnc(c1)....
12 6HOA - GGN C21 H20 F3 N3 O S CCCc1cc(cc....
13 3O8G ic50 = 7.4 uM O8G C13 H14 N6 O2 S c1cc(sc1)c....
14 5F0C - 5TE C19 H28 N2 O c1cc(cc(c1....
15 6HO8 - GG8 C9 H10 F3 N O2 S c1ccc(cc1)....
16 5IOY Kd = 6 uM 6C5 C11 H20 N2 O C1CCC(C1)C....
17 5F1J Kd = 12 uM 5TO C12 H21 N O C1CCC(C1)C....
18 5F27 - 5TT C13 H20 N2 CNCc1ccc(c....
19 5MYR ic50 = 22 uM UDY C15 H9 F N4 S2 c1ccnc(c1)....
20 6HO5 - GH8 C30 H32 N2 O3 CC(C)N1CCC....
21 5MYM ic50 = 3.9 uM HYV C24 H29 N5 O S c1ccc(cc1)....
22 5NJ0 - 8YW C16 H14 N2 O6 c1cc(ccc1[....
23 5NIZ - 8YT C17 H24 N2 O3 C[C@@H]1C[....
24 5J3L Kd = 16 uM 6FR C11 H21 N O2 S C1CCC(C1)C....
25 6HO2 - GHN C16 H17 F3 N2 O4 S2 CCOC(=O)Cc....
26 4M3G ic50 = 0.55 uM 2G1 C13 H13 F3 N2 O2 S2 Cc1nc(cs1)....
27 6HOC - GJE C10 H9 F3 N4 O c1cc(ccc1C....
28 3O8H ic50 = 580 nM O8H C22 H22 I N7 O4 S2 c1cc(sc1)c....
29 5MXK ic50 = 0.15 mM ZHA C12 H13 N O2 CC(=O)Nc1c....
30 5IOZ Kd = 11 uM 6C4 C12 H21 N O C1CCC(C1)C....
31 6HOB - GJ5 C17 H19 F3 N2 O S CC(C)Cc1nc....
32 6HNX - GFZ C29 H30 N2 O3 CC(C)N1CCC....
33 6HO7 - GHQ C10 H10 F3 N O c1ccc(cc1)....
34 5EZH Kd = 24 uM 841 C16 H24 N4 O c1ccnc(c1)....
35 5MWO ic50 = 0.19 mM J6W C10 H10 O S Cc1ccc2c(c....
36 5EYR Kd = 5 uM 5T0 C20 H31 N3 O CNCc1ccc(c....
37 6HO4 - GFQ C19 H23 F3 N2 O S CC(C)CCCc1....
38 3G1O ic50 = 38 uM RF1 C16 H21 N3 O3 S CC(C)(C)OC....
39 5NIO - 8YH C11 H22 N2 O CCCCNC(=O)....
40 6HO1 - GFW C18 H24 N2 O4 S2 CCOC(=O)Cc....
41 5F0H ic50 = 33 uM 5TC C27 H34 N4 O c1cc(ccc1C....
42 4M3D ic50 = 3.9 uM 2H2 C19 H17 F3 N2 O3 S c1ccc(cc1)....
43 5J1R Kd = 22 uM 6FG C11 H15 N O2 c1cocc1CCC....
44 6HOE - GH2 C17 H17 F3 N2 O3 S CCOC(=O)Cc....
45 3SDG ic50 = 2.8 uM 3SE C14 H15 F3 N4 O2 S c1csc(n1)c....
46 6HOD - GHK C15 H14 N2 O4 S2 c1ccc(cc1)....
47 6HNZ - GH5 C17 H18 F3 N3 O2 c1ccc(cc1)....
48 6HO9 - GHB C16 H19 F3 N4 O CC(C)Cc1cn....
49 4DW6 - 0MN C22 H18 N2 O3 S COc1cccc(c....
50 3G1L - RF2 C14 H10 F N3 c1ccc(cc1)....
51 5IP6 - 6C9 C10 H18 N2 O2 C1CCN(C1)C....
52 5MXV ic50 = 12 uM K3T C12 H8 Cl F N2 O S2 c1cc2c(cc1....
53 5IPA Kd = 20 uM 6C8 C11 H13 N O2 c1cocc1/C=....
54 5NIM - 8YE C14 H16 N4 O3 CCCc1cc(no....
55 6HO6 - GGK C13 H15 F3 N2 O4 S2 CS(=O)(=O)....
56 5F0F Kd = 1 uM 5TD C19 H25 N3 O c1cc(ccc1C....
57 5MYW - WCU C13 H12 N2 O2 c1ccc(c(c1....
58 5MYN ic50 = 30 uM ZUF C13 H9 Cl N4 S c1ccnc(c1)....
59 6HO3 - GJ2 C18 H17 F3 N2 O4 S2 c1ccc(cc1)....
60 4M3F ic50 = 4.9 uM 2D1 C15 H20 N2 O2 S2 Cc1nc(cs1)....
61 5EZG Kd = 12 uM 5T4 C15 H23 N5 O c1cnc(nc1)....
62 4M3B ic50 = 0.4 uM 2B2 C14 H13 F3 N2 O S Cc1nc(cs1)....
63 3G1M ic50 = 0.522 uM RF3 C17 H17 N3 O2 S2 c1cc(sc1)C....
64 3TP0 - FO5 C14 H14 N4 O2 S c1cc(sc1)c....
50% Homology Family (64)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 5J1U - P93 C10 H14 N2 O2 c1cocc1CNC....
2 5MYT - ZQC C16 H13 N3 O S2 CSc1ccc(cc....
3 3SFI ic50 = 0.4 uM 3SF C15 H17 F3 N4 O2 S c1csc(n1)c....
4 3Q0W - LL5 C16 H22 N4 O2 S CC(C)[C@@H....
5 6HO0 - GFK C19 H19 F3 N4 O3 S COc1ccc2c(....
6 4M3E ic50 = 0.56 uM 2B3 C17 H20 F3 N3 O3 S2 CCCS(=O)(=....
7 1U9N - CNS C24 H48 O2 CCCCCCCCCC....
8 5MYS ic50 = 50 uM YP6 C16 H12 F N3 O2 S c1ccnc(c1)....
9 6HOF - GJ8 C20 H18 F3 N3 O3 S2 c1ccc(cc1)....
10 5F08 Kd = 3 uM 5TG C25 H39 N3 O3 CC(C)(C)OC....
11 5MYL ic50 = 9.9 uM Q2N C16 H12 F N3 O S c1ccnc(c1)....
12 6HOA - GGN C21 H20 F3 N3 O S CCCc1cc(cc....
13 3O8G ic50 = 7.4 uM O8G C13 H14 N6 O2 S c1cc(sc1)c....
14 5F0C - 5TE C19 H28 N2 O c1cc(cc(c1....
15 6HO8 - GG8 C9 H10 F3 N O2 S c1ccc(cc1)....
16 5IOY Kd = 6 uM 6C5 C11 H20 N2 O C1CCC(C1)C....
17 5F1J Kd = 12 uM 5TO C12 H21 N O C1CCC(C1)C....
18 5F27 - 5TT C13 H20 N2 CNCc1ccc(c....
19 5MYR ic50 = 22 uM UDY C15 H9 F N4 S2 c1ccnc(c1)....
20 6HO5 - GH8 C30 H32 N2 O3 CC(C)N1CCC....
21 5MYM ic50 = 3.9 uM HYV C24 H29 N5 O S c1ccc(cc1)....
22 5NJ0 - 8YW C16 H14 N2 O6 c1cc(ccc1[....
23 5NIZ - 8YT C17 H24 N2 O3 C[C@@H]1C[....
24 5J3L Kd = 16 uM 6FR C11 H21 N O2 S C1CCC(C1)C....
25 6HO2 - GHN C16 H17 F3 N2 O4 S2 CCOC(=O)Cc....
26 4M3G ic50 = 0.55 uM 2G1 C13 H13 F3 N2 O2 S2 Cc1nc(cs1)....
27 6HOC - GJE C10 H9 F3 N4 O c1cc(ccc1C....
28 3O8H ic50 = 580 nM O8H C22 H22 I N7 O4 S2 c1cc(sc1)c....
29 5MXK ic50 = 0.15 mM ZHA C12 H13 N O2 CC(=O)Nc1c....
30 5IOZ Kd = 11 uM 6C4 C12 H21 N O C1CCC(C1)C....
31 6HOB - GJ5 C17 H19 F3 N2 O S CC(C)Cc1nc....
32 6HNX - GFZ C29 H30 N2 O3 CC(C)N1CCC....
33 6HO7 - GHQ C10 H10 F3 N O c1ccc(cc1)....
34 5EZH Kd = 24 uM 841 C16 H24 N4 O c1ccnc(c1)....
35 5MWO ic50 = 0.19 mM J6W C10 H10 O S Cc1ccc2c(c....
36 5EYR Kd = 5 uM 5T0 C20 H31 N3 O CNCc1ccc(c....
37 6HO4 - GFQ C19 H23 F3 N2 O S CC(C)CCCc1....
38 3G1O ic50 = 38 uM RF1 C16 H21 N3 O3 S CC(C)(C)OC....
39 5NIO - 8YH C11 H22 N2 O CCCCNC(=O)....
40 6HO1 - GFW C18 H24 N2 O4 S2 CCOC(=O)Cc....
41 5F0H ic50 = 33 uM 5TC C27 H34 N4 O c1cc(ccc1C....
42 4M3D ic50 = 3.9 uM 2H2 C19 H17 F3 N2 O3 S c1ccc(cc1)....
43 5J1R Kd = 22 uM 6FG C11 H15 N O2 c1cocc1CCC....
44 6HOE - GH2 C17 H17 F3 N2 O3 S CCOC(=O)Cc....
45 3SDG ic50 = 2.8 uM 3SE C14 H15 F3 N4 O2 S c1csc(n1)c....
46 6HOD - GHK C15 H14 N2 O4 S2 c1ccc(cc1)....
47 6HNZ - GH5 C17 H18 F3 N3 O2 c1ccc(cc1)....
48 6HO9 - GHB C16 H19 F3 N4 O CC(C)Cc1cn....
49 4DW6 - 0MN C22 H18 N2 O3 S COc1cccc(c....
50 3G1L - RF2 C14 H10 F N3 c1ccc(cc1)....
51 5IP6 - 6C9 C10 H18 N2 O2 C1CCN(C1)C....
52 5MXV ic50 = 12 uM K3T C12 H8 Cl F N2 O S2 c1cc2c(cc1....
53 5IPA Kd = 20 uM 6C8 C11 H13 N O2 c1cocc1/C=....
54 5NIM - 8YE C14 H16 N4 O3 CCCc1cc(no....
55 6HO6 - GGK C13 H15 F3 N2 O4 S2 CS(=O)(=O)....
56 5F0F Kd = 1 uM 5TD C19 H25 N3 O c1cc(ccc1C....
57 5MYW - WCU C13 H12 N2 O2 c1ccc(c(c1....
58 5MYN ic50 = 30 uM ZUF C13 H9 Cl N4 S c1ccnc(c1)....
59 6HO3 - GJ2 C18 H17 F3 N2 O4 S2 c1ccc(cc1)....
60 4M3F ic50 = 4.9 uM 2D1 C15 H20 N2 O2 S2 Cc1nc(cs1)....
61 5EZG Kd = 12 uM 5T4 C15 H23 N5 O c1cnc(nc1)....
62 4M3B ic50 = 0.4 uM 2B2 C14 H13 F3 N2 O S Cc1nc(cs1)....
63 3G1M ic50 = 0.522 uM RF3 C17 H17 N3 O2 S2 c1cc(sc1)C....
64 3TP0 - FO5 C14 H14 N4 O2 S c1cc(sc1)c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CNS; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 6UL 1 1
2 CUY 1 1
3 CNS 1 1
4 T80 0.5625 0.777778
5 GYM 0.510638 0.606061
6 1QW 0.510638 0.606061
7 TGL 0.5 0.724138
8 56S 0.488372 0.791667
9 DDR 0.461538 0.677419
10 DGA 0.461538 0.677419
11 FAW 0.461538 0.677419
12 L2C 0.461538 0.677419
13 TWN 0.457627 0.65625
14 G2A 0.456522 0.625
15 2JT 0.456522 0.625
16 DKA 0.435897 0.68
17 X90 0.435897 0.68
18 TDA 0.435897 0.68
19 DCR 0.435897 0.68
20 EW8 0.435897 0.68
21 11A 0.435897 0.68
22 F23 0.435897 0.68
23 KNA 0.435897 0.68
24 DAO 0.435897 0.68
25 PLM 0.435897 0.68
26 MYR 0.435897 0.68
27 F15 0.435897 0.68
28 STE 0.435897 0.68
29 OCA 0.410256 0.68
30 VA 0.408163 0.954545
31 LBR 0.40678 0.606061
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3SFI; Ligand: 3SF; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3sfi.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3SFI; Ligand: 3SF; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3sfi.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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