Receptor
PDB id Resolution Class Description Source Keywords
5MMN 1.9 Å EC: 5.6.2.2 E. COLI DNA GYRASE B 24 KDA ATPASE DOMAIN IN COMPLEX WITH 1- [8-METHYL-5-(2-METHYL-PYRIDIN-4-YL)-ISOQUINOLIN-3-YL]-UREA ESCHERICHIA COLI O157:H7 INHIBITOR 009 ISOMERASE
Ref.: DISCOVERY AND OPTIMIZATION OF ISOQUINOLINE ETHYL UR ANTIBACTERIAL AGENTS. J. MED. CHEM. V. 60 3755 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
O54 A:301;
 Valid;
 none;
 ic50 = 0.125 uM
320.388 C19 H20 N4 O CCNC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
7C7N 2.3 Å EC: 5.6.2.2 CRYSTAL STRUCTURE OF E.COLI DNA GYRASE B IN COMPLEX WITH 6-F (METHYLAMINO)-2-OXO-1,2-DIHYDROQUINOLINE DERIVATIVE ESCHERICHIA COLI INHIBITOR COMPLEX TOPOISOMERASE ESCHERICHIA COLI ISOMERA
Ref.: LEAD OPTIMIZATION OF 8-(METHYLAMINO)-2-OXO-1,2-DIHYDROQUINOLINES AS BACT TYPE II TOPOISOMERASE INHIBITORS. BIOORG.MED.CHEM. V. 28 15776 2020
Members (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6KZV ic50 = 5.4 uM E0F C24 H27 N3 O2 CN(Cc1cccc....
2 6YD9 ic50 = 110 nM ON2 C16 H15 Cl2 N5 O2 S Cc1c(c(c([....
3 6F94 ic50 = 0.099 uM D0H C23 H25 N5 O2 CCNC(=O)Nc....
4 5Z9Q - HX4 C9 H9 N3 c1ccc(cc1)....
5 6KZX ic50 = 0.2 uM E0L C18 H15 N3 O4 CNc1cccc2c....
6 5Z4H - AX7 C7 H7 N3 c1ccc2c(c1....
7 5Z9L - 8H8 C7 H4 F N O c1cc(c(cc1....
8 5Z9E - AX7 C7 H7 N3 c1ccc2c(c1....
9 1KZN Kd = 1.2 nM CBN C35 H37 Cl N2 O11 Cc1ccc([nH....
10 1AJ6 Kd = 1.2 uM NOV C31 H36 N2 O11 Cc1c(ccc2c....
11 5Z9B - AX7 C7 H7 N3 c1ccc2c(c1....
12 6KZZ ic50 = 0.0017 uM E0R C18 H15 N3 O4 CNc1cccc2c....
13 5MMO - 9JG C22 H21 N5 O3 CCNC(=O)Nc....
14 6F86 ic50 = 0.037 uM CWW C17 H16 Br N7 O2 CCNC(=O)Nc....
15 5Z4O - HX8 C12 H10 O2 c1ccc(cc1)....
16 6F8J ic50 = 0.086 uM CZ5 C17 H17 N7 O2 CCNC(=O)Nc....
17 5MMP ic50 = 0.03 uM G3Z C22 H20 N6 O CCNC(=O)Nc....
18 4DUH Kd = 6.6 uM RLI C17 H16 N4 O3 S2 CCC(=O)Nc1....
19 7C7O ic50 = 0.52 nM FKU C21 H22 F N5 O4 CNc1cc(cc2....
20 7C7N ic50 = 0.36 nM FKR C18 H14 F N3 O4 CNc1cc(cc2....
21 5MMN ic50 = 0.125 uM O54 C19 H20 N4 O CCNC(=O)Nc....
22 6F96 ic50 = 0.019 uM D0K C21 H22 N6 O3 CCNC(=O)Nc....
23 5Z9F - AX7 C7 H7 N3 c1ccc2c(c1....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6KZV ic50 = 5.4 uM E0F C24 H27 N3 O2 CN(Cc1cccc....
2 6YD9 ic50 = 110 nM ON2 C16 H15 Cl2 N5 O2 S Cc1c(c(c([....
3 6F94 ic50 = 0.099 uM D0H C23 H25 N5 O2 CCNC(=O)Nc....
4 5Z9Q - HX4 C9 H9 N3 c1ccc(cc1)....
5 6KZX ic50 = 0.2 uM E0L C18 H15 N3 O4 CNc1cccc2c....
6 5Z4H - AX7 C7 H7 N3 c1ccc2c(c1....
7 5Z9L - 8H8 C7 H4 F N O c1cc(c(cc1....
8 5Z9E - AX7 C7 H7 N3 c1ccc2c(c1....
9 1KZN Kd = 1.2 nM CBN C35 H37 Cl N2 O11 Cc1ccc([nH....
10 1AJ6 Kd = 1.2 uM NOV C31 H36 N2 O11 Cc1c(ccc2c....
11 5Z9B - AX7 C7 H7 N3 c1ccc2c(c1....
12 6KZZ ic50 = 0.0017 uM E0R C18 H15 N3 O4 CNc1cccc2c....
13 5MMO - 9JG C22 H21 N5 O3 CCNC(=O)Nc....
14 6F86 ic50 = 0.037 uM CWW C17 H16 Br N7 O2 CCNC(=O)Nc....
15 5Z4O - HX8 C12 H10 O2 c1ccc(cc1)....
16 6F8J ic50 = 0.086 uM CZ5 C17 H17 N7 O2 CCNC(=O)Nc....
17 5MMP ic50 = 0.03 uM G3Z C22 H20 N6 O CCNC(=O)Nc....
18 4DUH Kd = 6.6 uM RLI C17 H16 N4 O3 S2 CCC(=O)Nc1....
19 7C7O ic50 = 0.52 nM FKU C21 H22 F N5 O4 CNc1cc(cc2....
20 7C7N ic50 = 0.36 nM FKR C18 H14 F N3 O4 CNc1cc(cc2....
21 5MMN ic50 = 0.125 uM O54 C19 H20 N4 O CCNC(=O)Nc....
22 6F96 ic50 = 0.019 uM D0K C21 H22 N6 O3 CCNC(=O)Nc....
23 5Z9F - AX7 C7 H7 N3 c1ccc2c(c1....
24 6M1S Ki < 1 nM EZ9 C26 H23 F4 N7 O3 CCNc1cc(cc....
25 6M1J Ki = 2 nM EZ6 C24 H17 F4 N7 O2 CNc1cc(cc2....
50% Homology Family (67)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4URL ic50 = 500 nM XAM C44 H60 Cl2 N4 O14 Cc1c(c(c([....
2 5CTW - 55D C9 H12 N2 O2 S CCCC(=O)Nc....
3 5CTU - 54X C10 H6 N2 O S2 c1cc(sc1)c....
4 3U2D - 08B C16 H18 Br N5 O3 Cc1c(cc([n....
5 5CTX ic50 = 1.32 uM 55G C20 H13 N5 O S c1ccc(cc1)....
6 3TTZ ic50 = 0.004 uM 07N C15 H15 Cl2 F N4 O3 S Cc1c(c(c([....
7 5D6Q ic50 = 5.8 uM 57V C17 H17 N5 O S CCNC(=O)Nc....
8 3U2K - 087 C17 H18 Cl3 N5 O2 Cc1c(c(c([....
9 5D6P ic50 = 2.5 uM 57U C11 H14 N4 O2 S CCNC(=O)Nc....
10 5Z9P - AX7 C7 H7 N3 c1ccc2c(c1....
11 5D7C ic50 = 0.14 uM 57W C20 H18 N6 O CCNC(=O)Nc....
12 6TCK - N1N C21 H15 Cl2 N3 O4 S Cc1c(c(c([....
13 5CPH - EVO C14 H10 N2 O c1ccc2c(c1....
14 6YD9 ic50 = 110 nM ON2 C16 H15 Cl2 N5 O2 S Cc1c(c(c([....
15 6F94 ic50 = 0.099 uM D0H C23 H25 N5 O2 CCNC(=O)Nc....
16 5Z9Q - HX4 C9 H9 N3 c1ccc(cc1)....
17 6KZX ic50 = 0.2 uM E0L C18 H15 N3 O4 CNc1cccc2c....
18 5Z4H - AX7 C7 H7 N3 c1ccc2c(c1....
19 5Z9L - 8H8 C7 H4 F N O c1cc(c(cc1....
20 5Z9E - AX7 C7 H7 N3 c1ccc2c(c1....
21 1KZN Kd = 1.2 nM CBN C35 H37 Cl N2 O11 Cc1ccc([nH....
22 1AJ6 Kd = 1.2 uM NOV C31 H36 N2 O11 Cc1c(ccc2c....
23 5Z9B - AX7 C7 H7 N3 c1ccc2c(c1....
24 6KZZ ic50 = 0.0017 uM E0R C18 H15 N3 O4 CNc1cccc2c....
25 5MMO - 9JG C22 H21 N5 O3 CCNC(=O)Nc....
26 6F86 ic50 = 0.037 uM CWW C17 H16 Br N7 O2 CCNC(=O)Nc....
27 5Z4O - HX8 C12 H10 O2 c1ccc(cc1)....
28 6F8J ic50 = 0.086 uM CZ5 C17 H17 N7 O2 CCNC(=O)Nc....
29 5MMP ic50 = 0.03 uM G3Z C22 H20 N6 O CCNC(=O)Nc....
30 4DUH Kd = 6.6 uM RLI C17 H16 N4 O3 S2 CCC(=O)Nc1....
31 7C7O ic50 = 0.52 nM FKU C21 H22 F N5 O4 CNc1cc(cc2....
32 7C7N ic50 = 0.36 nM FKR C18 H14 F N3 O4 CNc1cc(cc2....
33 5MMN ic50 = 0.125 uM O54 C19 H20 N4 O CCNC(=O)Nc....
34 6F96 ic50 = 0.019 uM D0K C21 H22 N6 O3 CCNC(=O)Nc....
35 5Z9F - AX7 C7 H7 N3 c1ccc2c(c1....
36 6ENH - BHW C55 H59 N5 O20 Cc1ccc([nH....
37 1KIJ - NOV C31 H36 N2 O11 Cc1c(ccc2c....
38 4WUB - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
39 4PRX - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
40 6ENG - BHW C55 H59 N5 O20 Cc1ccc([nH....
41 4XTJ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
42 1EI1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
43 4PU9 - ADP BEF n/a n/a
44 4WUC - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
45 4PRV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
46 4WUD - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
47 4ZVI Kd = 0.47 uM 4S4 C14 H11 Br2 N3 O4 c1cc(ccc1C....
48 1S16 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
49 4URN - NOV C31 H36 N2 O11 Cc1c(ccc2c....
50 4HY1 Ki = 2 nM 19X C20 H19 Cl N6 O S CCc1c(c2c(....
51 4HYM Ki = 6 nM CJC C19 H19 Cl N8 O S CCc1c(c2c(....
52 4HXW Ki = 2 nM 1A0 C19 H19 Cl N8 S CCc1c(c2c(....
53 4GFN Ki = 5 nM SUY C17 H18 Cl N7 S CCc1c(c2c(....
54 4P8O - 883 C19 H16 F N7 O CCNC(=O)Nc....
55 6Y8N ic50 = 9 nM OGH C21 H21 F N8 O Cc1ncc(cn1....
56 6Y8L - NOV C31 H36 N2 O11 Cc1c(ccc2c....
57 4B6C ic50 = 0.69 uM B5U C27 H34 N6 O2 Cc1ccc(cc1....
58 4LP0 ic50 < 10 nM 1YM C18 H14 F3 N5 O3 S CCNC(=O)Nc....
59 4EMV ic50 = 0.005 uM 0R9 C20 H15 F3 N6 O3 CCNC(=O)c1....
60 4MB9 - 28F C18 H20 N6 O3 S CCNC(=O)Nc....
61 4MBC - 28G C21 H24 N6 O3 S C=CCNC(=O)....
62 4LPB ic50 < 10 nM 1YP C19 H14 F3 N7 O3 S CCNC(=O)Nc....
63 4MOT - 2B7 C20 H23 N5 O2 S CC(C)CCN1c....
64 4EM7 ic50 = 7.7 uM 0RA C16 H14 N2 O2 c1cc(cc(c1....
65 6M1S Ki < 1 nM EZ9 C26 H23 F4 N7 O3 CCNc1cc(cc....
66 6M1J Ki = 2 nM EZ6 C24 H17 F4 N7 O2 CNc1cc(cc2....
67 4BAE ic50 = 3 nM RWX C19 H21 Br Cl N7 O4 S Cc1c(c(c([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: O54; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 O54 1 1
2 G3Z 0.448276 0.954545
3 9JG 0.413043 0.763636
Similar Ligands (3D)
Ligand no: 1; Ligand: O54; Similar ligands found: 16
No: Ligand Similarity coefficient
1 EOG 0.9159
2 JUJ 0.9013
3 LY2 0.8972
4 A28 0.8959
5 UEN 0.8836
6 6QY 0.8828
7 DUK 0.8782
8 1OA 0.8776
9 2HW 0.8701
10 A0J 0.8699
11 IVH 0.8636
12 CPB 0.8630
13 PDB 0.8627
14 7GG 0.8618
15 GDK 0.8605
16 ZZ6 0.8556
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 7C7N; Ligand: FKR; 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: 7c7n.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback