Receptor
PDB id Resolution Class Description Source Keywords
4EM7 1.9 Å EC: 5.99.1.- CRYSTAL STRUCTURE OF A TOPOISOMERASE ATP INHIBITOR STREPTOCOCCUS PNEUMONIAE GA47373 PROTEIN-INHIBITOR COMPLEX ATP BINDING STRUCTURE-BASED DRUGANTIMICROBIAL VIRTUAL SCREEN ISOMERASE-ISOMERASE INHIBITO
Ref.: DISCOVERY OF A NOVEL AZAINDOLE CLASS OF ANTIBACTERI TARGETING THE ATPASE DOMAINS OF DNA GYRASE AND TOPO IV. BIOORG.MED.CHEM.LETT. V. 22 5150 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0RA A:301;
Valid;
none;
ic50 = 7.7 uM
266.295 C16 H14 N2 O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4EMV 1.7 Å EC: 5.99.1.- CRYSTAL STRUCTURE OF A TOPOISOMERASE ATP INHIBITOR STREPTOCOCCUS PNEUMONIAE GA47373 PROTEIN-INHIBITOR COMPLEX ATP BINDING STRUCTURE-BASED DRUGANTIMICROBIAL VIRTUAL SCREEN ISOMERASE-ISOMERASE INHIBITO
Ref.: DISCOVERY OF A NOVEL AZAINDOLE CLASS OF ANTIBACTERI TARGETING THE ATPASE DOMAINS OF DNA GYRASE AND TOPO IV. BIOORG.MED.CHEM.LETT. V. 22 5150 2012
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4LP0 ic50 < 10 nM 1YM C18 H14 F3 N5 O3 S CCNC(=O)Nc....
2 4EMV ic50 = 0.005 uM 0R9 C20 H15 F3 N6 O3 CCNC(=O)c1....
3 4MB9 - 28F C18 H20 N6 O3 S CCNC(=O)Nc....
4 4MBC - 28G C21 H24 N6 O3 S C=CCNC(=O)....
5 4LPB ic50 < 10 nM 1YP C19 H14 F3 N7 O3 S CCNC(=O)Nc....
6 4MOT - 2B7 C20 H23 N5 O2 S CC(C)CCN1c....
7 4EM7 ic50 = 7.7 uM 0RA C16 H14 N2 O2 c1cc(cc(c1....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4URN - NOV C31 H36 N2 O11 Cc1c(ccc2c....
2 4LP0 ic50 < 10 nM 1YM C18 H14 F3 N5 O3 S CCNC(=O)Nc....
3 4EMV ic50 = 0.005 uM 0R9 C20 H15 F3 N6 O3 CCNC(=O)c1....
4 4MB9 - 28F C18 H20 N6 O3 S CCNC(=O)Nc....
5 4MBC - 28G C21 H24 N6 O3 S C=CCNC(=O)....
6 4LPB ic50 < 10 nM 1YP C19 H14 F3 N7 O3 S CCNC(=O)Nc....
7 4MOT - 2B7 C20 H23 N5 O2 S CC(C)CCN1c....
8 4EM7 ic50 = 7.7 uM 0RA C16 H14 N2 O2 c1cc(cc(c1....
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: 0RA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 0RA 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 0RA; Similar ligands found: 114
No: Ligand Similarity coefficient
1 2WF 0.9309
2 1E5 0.9299
3 3Q1 0.9230
4 6FX 0.9185
5 LIT 0.9151
6 M8Q 0.9146
7 HHB 0.9126
8 QIU 0.9117
9 DN8 0.9108
10 T7O 0.9075
11 K4T 0.9066
12 UMP 0.9063
13 IYX 0.9062
14 01I 0.9059
15 KC6 0.9034
16 3Q0 0.9008
17 PWH 0.8992
18 6F3 0.8983
19 A1H 0.8982
20 43G 0.8974
21 BTO 0.8973
22 F13 0.8971
23 K8W 0.8956
24 MT6 0.8947
25 2JP 0.8942
26 OT4 0.8937
27 TMP 0.8924
28 E42 0.8922
29 Z3R 0.8902
30 785 0.8897
31 3Q2 0.8890
32 3DL 0.8890
33 8QB 0.8890
34 E8B 0.8882
35 N4N 0.8876
36 L02 0.8865
37 88S 0.8849
38 T21 0.8844
39 HHW 0.8842
40 DUL 0.8839
41 3DV 0.8838
42 D5M 0.8837
43 A3V 0.8834
44 TVC 0.8831
45 JV5 0.8820
46 NCH 0.8807
47 7G2 0.8804
48 3D9 0.8799
49 7KE 0.8797
50 53N 0.8796
51 80R 0.8792
52 CK8 0.8782
53 J57 0.8779
54 Q2S 0.8776
55 675 0.8771
56 IPJ 0.8770
57 2WG 0.8761
58 A1Z 0.8761
59 9YD 0.8760
60 LZ7 0.8758
61 T61 0.8755
62 Q92 0.8751
63 BBP 0.8741
64 C0V 0.8739
65 JP3 0.8738
66 121 0.8737
67 EAZ 0.8735
68 T34 0.8732
69 655 0.8732
70 517 0.8724
71 49J 0.8719
72 43H 0.8716
73 BER 0.8711
74 WDX 0.8710
75 4QX 0.8709
76 6AN 0.8708
77 90G 0.8699
78 JV8 0.8698
79 AO 0.8696
80 3RC 0.8694
81 TXS 0.8694
82 1VJ 0.8685
83 1YW 0.8680
84 MBT 0.8677
85 AQ1 0.8674
86 FDZ 0.8674
87 E8Z 0.8669
88 0JB 0.8665
89 0J6 0.8657
90 G54 0.8657
91 499 0.8656
92 E7E 0.8654
93 LLX 0.8652
94 L7A 0.8650
95 656 0.8641
96 NIF 0.8629
97 3XL 0.8629
98 0FZ 0.8628
99 KK7 0.8615
100 AV7 0.8612
101 IXF 0.8612
102 90M 0.8610
103 6B5 0.8609
104 0BX 0.8609
105 RF2 0.8605
106 8MY 0.8592
107 0DJ 0.8587
108 EFX 0.8586
109 4UJ 0.8586
110 M83 0.8575
111 SAK 0.8559
112 J8G 0.8556
113 JI1 0.8551
114 RZ0 0.8531
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4EMV; Ligand: 0R9; 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: 4emv.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback