Receptor
PDB id Resolution Class Description Source Keywords
5EYR 1.57 Å NON-ENZYME: TRANSCRIPT_TRANSLATE STRUCTURE OF TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN - MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH COMPOUND 5 AT 1.R ESOLUTION MYCOBACTERIUM TUBERCULOSIS ETHR TRANSCRIPTION REPRESSOR MYCOBACTERIUM TUBERCULOSIS
Ref.: A FRAGMENT MERGING APPROACH TOWARDS THE DEVELOPMENT MOLECULE INHIBITORS OF MYCOBACTERIUM TUBERCULOSIS E USE AS ETHIONAMIDE BOOSTERS. ORG.BIOMOL.CHEM. V. 14 2318 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5T0 A:301;
Valid;
none;
Kd = 5 uM
329.48 C20 H31 N3 O CNCc1...
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: 5T0; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 5T0 1 1
2 5TD 0.651515 0.857143
3 5TG 0.621622 0.75
4 5TT 0.47541 0.744681
5 5TO 0.474576 0.680851
6 5TC 0.440476 0.769231
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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