Receptor
PDB id Resolution Class Description Source Keywords
6F86 1.9 Å EC: 5.6.2.2 CRYSTAL STRUCTURE OF E. COLI GYRASEB 24KDA IN COMPLEX WITH 4 1H-PYRAZOL-1-YL)-6-[(ETHYLCARBAMOYL)AMINO]-N-(PYRIDIN-3-YL)3 -CARBOXAMIDE ESCHERICHIA COLI O157:H7 BINDING SITES DNA GYRASE INHIBITORS PYRIDINE-3-CARBOXAMIDTOPOISOMERASE IV ISOMERASE
Ref.: NEW INSIGHTS INTO THE BINDING MODE OF PYRIDINE-3-CA INHIBITORS OF E. COLI DNA GYRASE. BIOORG.MED.CHEM. V. 27 3546 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CWW A:500;
 Valid;
 none;
 ic50 = 0.037 uM
430.259 C17 H16 Br N7 O2 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: CWW; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CWW 1 1
2 CZ5 0.740741 0.933333
3 D0K 0.515789 0.681159
Similar Ligands (3D)
Ligand no: 1; Ligand: CWW; Similar ligands found: 2
No: Ligand Similarity coefficient
1 3GF 0.8897
2 D0H 0.8562
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
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