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Receptor
PDB id Resolution Class Description Source Keywords
4LWA 2.06 Å EC: 1.14.13.165 STRUCTURE OF BACILLUS SUBTILIS NITRIC OXIDE SYNTHASE IN COMP ((2S, 3S)-1,3-BIS((6-(2,5-DIMETHYL-1H-PYRROL-1-YL)-4-METHYLY L)METHOXY)-2-AMINOBUTANE BACILLUS SUBTILIS SUBSP. SUBTILIS NITRIC OXIDE SYNTHASE OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITCOMPLEX
Ref.: STRUCTURAL AND BIOLOGICAL STUDIES ON BACTERIAL NITR SYNTHASE INHIBITORS. PROC.NATL.ACAD.SCI.USA V. 110 18127 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:906;
A:905;
A:908;
A:904;
A:907;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
Q13 A:902;
Valid;
none;
Kd = 1.1 uM
345.439 C18 H27 N5 O2 Cc1cc...
CL A:903;
Invalid;
none;
submit data
35.453 Cl [Cl-]
HEM A:901;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LWA 2.06 Å EC: 1.14.13.165 STRUCTURE OF BACILLUS SUBTILIS NITRIC OXIDE SYNTHASE IN COMP ((2S, 3S)-1,3-BIS((6-(2,5-DIMETHYL-1H-PYRROL-1-YL)-4-METHYLY L)METHOXY)-2-AMINOBUTANE BACILLUS SUBTILIS SUBSP. SUBTILIS NITRIC OXIDE SYNTHASE OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITCOMPLEX
Ref.: STRUCTURAL AND BIOLOGICAL STUDIES ON BACTERIAL NITR SYNTHASE INHIBITORS. PROC.NATL.ACAD.SCI.USA V. 110 18127 2013
Members (73)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5G6E - H4B C9 H15 N5 O3 C[C@@H]([C....
2 4UG9 - 1EW C25 H33 N5 Cc1cc(nc(c....
3 4UGH - H4B C9 H15 N5 O3 C[C@@H]([C....
4 2FBZ - HAR C6 H14 N4 O3 C(C[C@@H](....
5 5G6B - M48 C19 H20 F N3 c1cc(cc(c1....
6 4D3V - RFQ C24 H21 N4 O2 S2 [H]/N=C(/c....
7 5G6N - 8VJ C19 H21 N3 O CN(C)Cc1cc....
8 4UG5 - XFK C21 H25 N5 Cc1cc(nc(c....
9 4UGR - 6E5 C29 H31 N5 O2 S2 [H]/N=C(/c....
10 5G6K - M94 C19 H21 N3 O CNCCc1cccc....
11 4UG8 - HW1 C22 H33 N5 O Cc1cc(nc(c....
12 4UGG - S5D C22 H27 N5 Cc1cc(nc(c....
13 4D7I - 0GD C21 H22 F N3 Cc1cc(nc(c....
14 5G6O - 8VJ C19 H21 N3 O CN(C)Cc1cc....
15 4UGQ - 7LN C27 H29 N5 O2 S2 c1cc(cc(c1....
16 4UGW - HW1 C22 H33 N5 O Cc1cc(nc(c....
17 5G6F - 2SN C19 H22 N4 CN(C)Cc1cc....
18 5G6L - XEB C18 H18 Cl N3 O CNCc1cc(cc....
19 5G69 - H4B C9 H15 N5 O3 C[C@@H]([C....
20 4UGS - H36 C24 H22 N4 O2 S2 [H]/N=C(Nc....
21 5G6C - H4B C9 H15 N5 O3 C[C@@H]([C....
22 4UGC - 1Q6 C17 H25 N5 O2 Cc1cc(nc(c....
23 4UGE - H4B C9 H15 N5 O3 C[C@@H]([C....
24 4D3K - 12S C25 H33 N5 Cc1cc(nc(c....
25 4UG7 - 1EV C23 H25 N5 Cc1cc(nc(c....
26 4UGT - UGT C16 H19 N3 O S c1cc(cc(c1....
27 4UGF - Q16 C19 H27 N5 O2 Cc1cc(nc(c....
28 4LWB Kd = 4.4 uM QJ8 C19 H27 N5 O2 Cc1cc(nc(c....
29 4UG6 - H4B C9 H15 N5 O3 C[C@@H]([C....
30 5G6D - JHT C19 H22 N4 CN(C)c1ccc....
31 4D7J - 0GD C21 H22 F N3 Cc1cc(nc(c....
32 4UGY - H4B C9 H15 N5 O3 C[C@@H]([C....
33 5G6A - H4B C9 H15 N5 O3 C[C@@H]([C....
34 1M7V - THG C19 H23 N7 O6 c1cc(ccc1C....
35 2FC2 - HBI C9 H13 N5 O3 C[C@@H]([C....
36 4D3J - XFN C22 H27 N5 Cc1cc(nc(c....
37 5G6M - 9M9 C17 H17 N3 O c1cc(cc(c1....
38 4UQR - H4B C9 H15 N5 O3 C[C@@H]([C....
39 4UGL - S90 C20 H27 F N4 Cc1cc(nc(c....
40 4UGM - H4B C9 H15 N5 O3 C[C@@H]([C....
41 4D3O - S97 C24 H27 N5 Cc1cc(nc(c....
42 4UGA - Q05 C22 H24 F N3 O Cc1cc(nc(c....
43 5G6J - M94 C19 H21 N3 O CNCCc1cccc....
44 4UGP - H4B C9 H15 N5 O3 C[C@@H]([C....
45 4UGV - H4B C9 H15 N5 O3 C[C@@H]([C....
46 5G66 - M5K C10 H10 N2 Cc1cc(nc2c....
47 4D3I - 1ET C23 H29 N5 Cc1cc(nc(c....
48 4UGK - 7S9 C17 H24 N4 Cc1cc(nc(c....
49 4D3N - SK6 C22 H23 N5 Cc1cc(nc(c....
50 4D3U - RFQ C24 H21 N4 O2 S2 [H]/N=C(/c....
51 4UGN - H49 C17 H22 N4 S c1cc(cc(c1....
52 5G67 - M87 C18 H18 F N3 c1cc(cc(c1....
53 5G6Q - TUE C17 H16 N4 O C=NCc1cc(c....
54 4UGX - 5H4 C22 H24 F N3 S [H]/N=C(c1....
55 4D3M - IVU C24 H27 N5 Cc1cc(nc(c....
56 4UGJ - H4B C9 H15 N5 O3 C[C@@H]([C....
57 2FC1 - HBI C9 H13 N5 O3 C[C@@H]([C....
58 5G6P - 8VJ C19 H21 N3 O CN(C)Cc1cc....
59 4UGO - 1QF C27 H29 N5 S2 [H]/N=C(c1....
60 5G6G - M85 C18 H19 N3 O CNCc1cccc(....
61 4D7H - M46 C20 H22 F N3 c1cc(cc(c1....
62 4UQS - INE C7 H4 Br N3 O2 c1cc2c(c(c....
63 5G68 - ML6 C19 H20 F N3 c1cc(cc(c1....
64 1M7Z - THG C19 H23 N7 O6 c1cc(ccc1C....
65 4UGB - QJ7 C21 H23 F N4 O Cc1cc(nc(c....
66 4UGD - Q14 C18 H27 N5 O2 Cc1cc(nc(c....
67 5G6I - H4B C9 H15 N5 O3 C[C@@H]([C....
68 4D3T - RFQ C24 H21 N4 O2 S2 [H]/N=C(/c....
69 5G65 - 2AQ C9 H8 N2 c1ccc2c(c1....
70 5G6H - H4B C9 H15 N5 O3 C[C@@H]([C....
71 4UGI - SKO C17 H25 N5 Cc1cc(nc(c....
72 4LWA Kd = 1.1 uM Q13 C18 H27 N5 O2 Cc1cc(nc(c....
73 4UGU - PQW C27 H27 N5 O2 S2 [H]/N=C(/c....
70% Homology Family (73)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5G6E - H4B C9 H15 N5 O3 C[C@@H]([C....
2 4UG9 - 1EW C25 H33 N5 Cc1cc(nc(c....
3 4UGH - H4B C9 H15 N5 O3 C[C@@H]([C....
4 2FBZ - HAR C6 H14 N4 O3 C(C[C@@H](....
5 5G6B - M48 C19 H20 F N3 c1cc(cc(c1....
6 4D3V - RFQ C24 H21 N4 O2 S2 [H]/N=C(/c....
7 5G6N - 8VJ C19 H21 N3 O CN(C)Cc1cc....
8 4UG5 - XFK C21 H25 N5 Cc1cc(nc(c....
9 4UGR - 6E5 C29 H31 N5 O2 S2 [H]/N=C(/c....
10 5G6K - M94 C19 H21 N3 O CNCCc1cccc....
11 4UG8 - HW1 C22 H33 N5 O Cc1cc(nc(c....
12 4UGG - S5D C22 H27 N5 Cc1cc(nc(c....
13 4D7I - 0GD C21 H22 F N3 Cc1cc(nc(c....
14 5G6O - 8VJ C19 H21 N3 O CN(C)Cc1cc....
15 4UGQ - 7LN C27 H29 N5 O2 S2 c1cc(cc(c1....
16 4UGW - HW1 C22 H33 N5 O Cc1cc(nc(c....
17 5G6F - 2SN C19 H22 N4 CN(C)Cc1cc....
18 5G6L - XEB C18 H18 Cl N3 O CNCc1cc(cc....
19 5G69 - H4B C9 H15 N5 O3 C[C@@H]([C....
20 4UGS - H36 C24 H22 N4 O2 S2 [H]/N=C(Nc....
21 5G6C - H4B C9 H15 N5 O3 C[C@@H]([C....
22 4UGC - 1Q6 C17 H25 N5 O2 Cc1cc(nc(c....
23 4UGE - H4B C9 H15 N5 O3 C[C@@H]([C....
24 4D3K - 12S C25 H33 N5 Cc1cc(nc(c....
25 4UG7 - 1EV C23 H25 N5 Cc1cc(nc(c....
26 4UGT - UGT C16 H19 N3 O S c1cc(cc(c1....
27 4UGF - Q16 C19 H27 N5 O2 Cc1cc(nc(c....
28 4LWB Kd = 4.4 uM QJ8 C19 H27 N5 O2 Cc1cc(nc(c....
29 4UG6 - H4B C9 H15 N5 O3 C[C@@H]([C....
30 5G6D - JHT C19 H22 N4 CN(C)c1ccc....
31 4D7J - 0GD C21 H22 F N3 Cc1cc(nc(c....
32 4UGY - H4B C9 H15 N5 O3 C[C@@H]([C....
33 5G6A - H4B C9 H15 N5 O3 C[C@@H]([C....
34 1M7V - THG C19 H23 N7 O6 c1cc(ccc1C....
35 2FC2 - HBI C9 H13 N5 O3 C[C@@H]([C....
36 4D3J - XFN C22 H27 N5 Cc1cc(nc(c....
37 5G6M - 9M9 C17 H17 N3 O c1cc(cc(c1....
38 4UQR - H4B C9 H15 N5 O3 C[C@@H]([C....
39 4UGL - S90 C20 H27 F N4 Cc1cc(nc(c....
40 4UGM - H4B C9 H15 N5 O3 C[C@@H]([C....
41 4D3O - S97 C24 H27 N5 Cc1cc(nc(c....
42 4UGA - Q05 C22 H24 F N3 O Cc1cc(nc(c....
43 5G6J - M94 C19 H21 N3 O CNCCc1cccc....
44 4UGP - H4B C9 H15 N5 O3 C[C@@H]([C....
45 4UGV - H4B C9 H15 N5 O3 C[C@@H]([C....
46 5G66 - M5K C10 H10 N2 Cc1cc(nc2c....
47 4D3I - 1ET C23 H29 N5 Cc1cc(nc(c....
48 4UGK - 7S9 C17 H24 N4 Cc1cc(nc(c....
49 4D3N - SK6 C22 H23 N5 Cc1cc(nc(c....
50 4D3U - RFQ C24 H21 N4 O2 S2 [H]/N=C(/c....
51 4UGN - H49 C17 H22 N4 S c1cc(cc(c1....
52 5G67 - M87 C18 H18 F N3 c1cc(cc(c1....
53 5G6Q - TUE C17 H16 N4 O C=NCc1cc(c....
54 4UGX - 5H4 C22 H24 F N3 S [H]/N=C(c1....
55 4D3M - IVU C24 H27 N5 Cc1cc(nc(c....
56 4UGJ - H4B C9 H15 N5 O3 C[C@@H]([C....
57 2FC1 - HBI C9 H13 N5 O3 C[C@@H]([C....
58 5G6P - 8VJ C19 H21 N3 O CN(C)Cc1cc....
59 4UGO - 1QF C27 H29 N5 S2 [H]/N=C(c1....
60 5G6G - M85 C18 H19 N3 O CNCc1cccc(....
61 4D7H - M46 C20 H22 F N3 c1cc(cc(c1....
62 4UQS - INE C7 H4 Br N3 O2 c1cc2c(c(c....
63 5G68 - ML6 C19 H20 F N3 c1cc(cc(c1....
64 1M7Z - THG C19 H23 N7 O6 c1cc(ccc1C....
65 4UGB - QJ7 C21 H23 F N4 O Cc1cc(nc(c....
66 4UGD - Q14 C18 H27 N5 O2 Cc1cc(nc(c....
67 5G6I - H4B C9 H15 N5 O3 C[C@@H]([C....
68 4D3T - RFQ C24 H21 N4 O2 S2 [H]/N=C(/c....
69 5G65 - 2AQ C9 H8 N2 c1ccc2c(c1....
70 5G6H - H4B C9 H15 N5 O3 C[C@@H]([C....
71 4UGI - SKO C17 H25 N5 Cc1cc(nc(c....
72 4LWA Kd = 1.1 uM Q13 C18 H27 N5 O2 Cc1cc(nc(c....
73 4UGU - PQW C27 H27 N5 O2 S2 [H]/N=C(/c....
50% Homology Family (522)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4UPR Ki = 16.68 uM 7LN C27 H29 N5 O2 S2 c1cc(cc(c1....
2 1FOJ - 7NI C7 H5 N3 O2 c1cc2cn[nH....
3 3N6A - H4B C9 H15 N5 O3 C[C@@H]([C....
4 1ED5 - NRG C6 H13 N5 O4 [H]/N=C(NC....
5 5UO9 Ki = 43 uM 8J4 C20 H23 N3 O CCc1cc(cc(....
6 6CIF - F2J C18 H20 N4 S [H]/N=C(c1....
7 1Q2O Ki = 9.5 uM DP1 C10 H22 N8 O4 C(C[C@@H](....
8 4D36 Ki = 8.1 uM HLW C18 H20 Cl N5 c1cc(cc(c1....
9 1DM7 - HRG C7 H16 N4 O2 C(CCNC(=N)....
10 5NSE - HAR C6 H14 N4 O3 C(C[C@@H](....
11 3NLF Ki = 18.78 uM JRS C21 H29 F N4 O Cc1cc(nc(c....
12 4CWW Ki = 45.2 uM HW9 C22 H32 N4 O Cc1ccnc(c1....
13 1M9K Kd ~ 250 uM 7NI C7 H5 N3 O2 c1cc2cn[nH....
14 3N67 - H4B C9 H15 N5 O3 C[C@@H]([C....
15 4UHA Ki = 24950 nM S49 C29 H33 N5 O4 S [H]/N=C(/c....
16 1FOP - ARG C6 H15 N4 O2 C(C[C@@H](....
17 4D1P - H4B C9 H15 N5 O3 C[C@@H]([C....
18 5VVD - H4B C9 H15 N5 O3 C[C@@H]([C....
19 3JWZ Ki = 57100 nM J14 C21 H30 F N5 Cc1cc(nc(c....
20 4CU0 Ki = 68520 nM S71 C22 H28 N6 Cc1cc(nc(c....
21 3N6E - H4B C9 H15 N5 O3 C[C@@H]([C....
22 4NSE - ARG C6 H15 N4 O2 C(C[C@@H](....
23 4D34 Ki = 10.5 uM E2Z C17 H18 F N5 c1cc(cc(c1....
24 1FOI - 14W C10 H15 N3 [H]/N=C(/C....
25 5FVY - H4B C9 H15 N5 O3 C[C@@H]([C....
26 4IMX Ki = 26.4 uM 1EV C23 H25 N5 Cc1cc(nc(c....
27 5ADM - 9M9 C17 H17 N3 O c1cc(cc(c1....
28 2G6O - ARG C6 H15 N4 O2 C(C[C@@H](....
29 3JWY Ki = 34500 nM J11 C21 H30 F N5 Cc1cc(nc(c....
30 4K5I Ki = 15213 nM 1Q7 C17 H25 N5 O2 Cc1cc(nc(c....
31 5FJ2 - XEB C18 H18 Cl N3 O CNCc1cc(cc....
32 4CWZ - H4B C9 H15 N5 O3 C[C@@H]([C....
33 4CVG - ARG C6 H15 N4 O2 C(C[C@@H](....
34 1D1W Ki = 0.35 uM ATQ C3 H6 N2 S C1CSC(=N1)....
35 4D39 Ki = 10.5 uM OLW C17 H16 N6 c1cc(cc(c1....
36 1ZZS Ki = 5.1 uM DP9 C11 H22 N8 O4 C1[C@H](CN....
37 4UPS Ki = 3.63 uM 6E5 C29 H31 N5 O2 S2 [H]/N=C(/c....
38 5VV8 Ki = 0.092 uM 9P7 C20 H20 N4 Cc1cc(ccc1....
39 4KCQ Ki = 41.4 uM 1QF C27 H29 N5 S2 [H]/N=C(c1....
40 4JSK Ki = 979 nM QJ2 C17 H24 N4 Cc1cc(nc(c....
41 5ADL - H4B C9 H15 N5 O3 C[C@@H]([C....
42 9NSE Ki = 0.039 uM ISU C3 H8 N2 Se [H]/N=C(/N....
43 3DQS Ki = 85.2 uM JI3 C20 H28 Cl N5 Cc1cc(nc(c....
44 5VV9 Ki = 1.22 uM 9OG C20 H20 N4 Cc1cc(nc2c....
45 4CUN - ARG C6 H15 N4 O2 C(C[C@@H](....
46 1P6N Ki = 110 uM DP9 C11 H22 N8 O4 C1[C@H](CN....
47 5FVZ Ki = 16637 nM W67 C18 H26 N4 Cc1cc(nc(c....
48 4CUM - WS7 C11 H15 N5 O CC12CCCCC1....
49 1D1V - H4B C9 H15 N5 O3 C[C@@H]([C....
50 6AV6 Ki = 39505 nM W68 C18 H24 F N3 Cc1cc(nc(c....
51 4KCS Ki = 21.7 uM 5H4 C22 H24 F N3 S [H]/N=C(c1....
52 4K5K Ki = 2542 nM Q13 C18 H27 N5 O2 Cc1cc(nc(c....
53 4CWY Ki = 26.1 uM HW1 C22 H33 N5 O Cc1cc(nc(c....
54 3NLG Ki = 36.19 uM JSR C21 H29 F N4 O Cc1cc(nc(c....
55 3NSE - ARG C6 H15 N4 O2 C(C[C@@H](....
56 4UPQ Ki = 12.44 uM I5U C27 H29 N5 O2 S2 [H]/N=C(c1....
57 1D1Y - 3BT C12 H18 N4 S2 [H]/N=C(N)....
58 1DMK - AP6 C12 H14 N6 c1ccc(cc1)....
59 4D37 Ki = 4 uM 9HL C19 H20 F N5 c1cc(cc(c1....
60 6AV7 Ki = 83976 nM W69 C19 H26 F N3 Cc1cc(nc(c....
61 4UH7 Ki = 20240 nM 4V4 C18 H26 N4 Cc1cc(nc(c....
62 3N5P Ki = 20000 nM XFM C21 H25 N5 Cc1cc(nc(c....
63 3NLD Ki = 26.2 uM JSS C21 H29 F N4 O Cc1cc(nc(c....
64 4CX2 - H2B C9 H13 N5 O3 C[C@@H]([C....
65 4CAR Ki = 0.485 uM M87 C18 H18 F N3 c1cc(cc(c1....
66 4JSL Ki = 2154 nM QJ4 C19 H28 N4 Cc1cc(nc(c....
67 6NSE - GGB C5 H12 N4 O3 [H]/N=C(N)....
68 5VVB - 9P7 C20 H20 N4 Cc1cc(ccc1....
69 4K5H Ki = 26446 nM 1Q6 C17 H25 N5 O2 Cc1cc(nc(c....
70 4C3A Ki = 6727 nM Q16 C19 H27 N5 O2 Cc1cc(nc(c....
71 5UOB Ki = 16.1 uM M4R C22 H24 N4 O Cc1cc(nc2c....
72 1M9J Kd ~ 0.6 uM CLW C7 H4 Cl N O2 c1cc2c(cc1....
73 1FOL - ARG C6 H15 N4 O2 C(C[C@@H](....
74 1D0O - INE C7 H4 Br N3 O2 c1cc2c(c(c....
75 5VV6 Ki = 1.57 uM P64 C20 H24 N4 CN(C)c1ccc....
76 4JSM Ki = 10366 nM QJ7 C21 H23 F N4 O Cc1cc(nc(c....
77 4UH8 Ki = 12910 nM EXI C17 H25 N5 Cc1cc(nc(c....
78 4CX1 - H2B C9 H13 N5 O3 C[C@@H]([C....
79 1P6L Ki = 107 uM DP1 C10 H22 N8 O4 C(C[C@@H](....
80 1NSE - H4B C9 H15 N5 O3 C[C@@H]([C....
81 4KCR Ki = 0.9 uM 5H3 C20 H20 F N3 S [H]/N=C(c1....
82 5VVC - 9OJ C21 H22 N4 Cc1cc(ccc1....
83 1ED6 - ILO C7 H15 N3 O2 CC(=N)NCCC....
84 1RS8 - DP2 C12 H28 N8 O4 C(CCN)C[C@....
85 3NLI - H4B C9 H15 N5 O3 C[C@@H]([C....
86 7NSE - DA2 C8 H18 N4 O2 [H]/N=C(/N....
87 1DM6 - PH3 C7 H8 Cl N3 O c1cc(ccc1N....
88 5UOA Ki = 5.63 uM 8EY C20 H20 N4 O Cc1cc(nc2c....
89 5ADN - H4B C9 H15 N5 O3 C[C@@H]([C....
90 3N6F - H4B C9 H15 N5 O3 C[C@@H]([C....
91 4UH9 Ki = 30238 nM S85 C18 H25 F N4 Cc1cc(nc(c....
92 1DMJ - AP4 C8 H9 N5 O3 C1[C@@H]2C....
93 2NSE - H4B C9 H15 N5 O3 C[C@@H]([C....
94 1D1X - H4B C9 H15 N5 O3 C[C@@H]([C....
95 4LUW Kd = 2.1 uM QJ8 C19 H27 N5 O2 Cc1cc(nc(c....
96 3NOS - HAR C6 H14 N4 O3 C(C[C@@H](....
97 3EAH ic50 = 0.04 uM 327 C10 H14 N2 O S [H]/N=C/1c....
98 4D35 Ki = 4 uM 4E8 C18 H20 F N5 c1cc(cc(c1....
99 1D0C - INE C7 H4 Br N3 O2 c1cc2c(c(c....
100 4CWV Ki = 148.9 uM HW8 C21 H30 N4 O Cc1cc(nc(c....
101 4K5J Ki = 20196 nM Q14 C18 H27 N5 O2 Cc1cc(nc(c....
102 1P6M Ki = 80 uM DP3 C8 H21 N7 O2 C(C[C@@H](....
103 5UO8 Ki = 12.3 uM 8EV C19 H18 N4 O CNCc1cc(cc....
104 4CUL - ARG C6 H15 N4 O2 C(C[C@@H](....
105 4D3A Ki = 15.4 uM 7F5 C19 H22 F N5 Cc1cncn1c2....
106 5UOD - 8EY C20 H20 N4 O Cc1cc(nc2c....
107 5VVG Ki = 0.115 uM 9PM C19 H17 Cl N4 c1cc(cc2c1....
108 1FOO - ARG C6 H15 N4 O2 C(C[C@@H](....
109 1M9Q - 5NI C7 H5 N3 O2 c1cc2c(cc1....
110 3PNH Ki = 19 uM 8CX C21 H28 F2 N4 O Cc1cc(nc(c....
111 4D1O - ARG C6 H15 N4 O2 C(C[C@@H](....
112 4D38 Ki = 10.32 uM L5Z C19 H20 F N5 c1cc(cc(c1....
113 5FJ3 Ki = 12.5 uM XEB C18 H18 Cl N3 O CNCc1cc(cc....
114 5VVN Ki = 0.581 uM P94 C19 H18 N4 c1cc(ccc1C....
115 1DM8 - H4B C9 H15 N5 O3 C[C@@H]([C....
116 5UOC Ki = 22.2 uM 8FD C22 H24 N4 O Cc1cc(nc2c....
117 4D33 Ki = 40 uM 6J0 C17 H19 F N6 c1cc(cc(c1....
118 2HX2 Ki = 73 uM 3HX C8 H21 N7 O3 [H]/N=C(/N....
119 1I83 - NTU C18 H38 N4 S2 CS/C(=NCCC....
120 1ED4 Ki = 0.022 uM IPU C4 H10 N2 S CC(C)SC(=N....
121 5VV7 Ki = 1.04 uM XH8 C18 H20 N4 c1cc(cnc1)....
122 4KCP Ki = 2.7 uM H44 C25 H25 N5 S2 [H]/N=C(/c....
123 1RS9 - D7P C15 H25 N7 O4 c1ccc(cc1)....
124 4UPT Ki = 3.34 uM PQW C27 H27 N5 O2 S2 [H]/N=C(/c....
125 4CX0 - H4B C9 H15 N5 O3 C[C@@H]([C....
126 1M9M - 6NI C7 H5 N3 O2 c1cc2cn[nH....
127 3JWX Ki = 20300 nM JI5 C21 H30 F N5 Cc1cc(nc(c....
128 4CTZ Ki = 328000 nM S7K C22 H26 N4 Cc1ccnc(c1....
129 5ADK - H4B C9 H15 N5 O3 C[C@@H]([C....
130 3N5S Ki = 16100 nM XFK C21 H25 N5 Cc1cc(nc(c....
131 1ZZT Ki = 1.1 uM DP9 C11 H22 N8 O4 C1[C@H](CN....
132 3JWW Ki = 26400 nM JI4 C21 H30 F N5 Cc1cc(nc(c....
133 4CTY Ki = 14390 nM S5D C22 H27 N5 Cc1cc(nc(c....
134 5ADJ - M94 C19 H21 N3 O CNCCc1cccc....
135 3N6G - H4B C9 H15 N5 O3 C[C@@H]([C....
136 3NLE Ki = 19.2 uM JRR C21 H29 F N4 O Cc1cc(nc(c....
137 8NSE - H4B C9 H15 N5 O3 C[C@@H]([C....
138 6CIE - 7R2 C19 H26 N4 S [H]/N=C(c1....
139 1DMI - BHS C9 H15 N5 O3 C[C@H]([C@....
140 3NLH - H4B C9 H15 N5 O3 C[C@@H]([C....
141 4CWX Ki = 33.5 uM HW0 C21 H31 N5 O Cc1cc(nc(c....
142 1DWV - HAR C6 H14 N4 O3 C(C[C@@H](....
143 2ORS - 391 C21 H16 N4 O4 Cc1cc(nc(n....
144 1M8D Kd ~ 4.3 uM CLW C7 H4 Cl N O2 c1cc2c(cc1....
145 1DF1 - ITU C3 H8 N2 S CCSC(=N)N
146 2NOS - AGU C H6 N4 C(=N)(N)NN
147 1R35 ic50 = 6.09 uM I58 C8 H16 F N3 O2 [H]/N=C(/C....
148 2ORR - 333 C20 H14 N4 O4 c1cc(ccc1n....
149 1DD7 ic50 = 28 nM 1PM C23 H25 N7 O5 COC(=O)N1C....
150 3NQS - H4B NO n/a n/a
151 2ORO ic50 = 0.29 nM 228 C22 H24 N6 O3 Cc1cc(nc(n....
152 3EAI ic50 = 0.074 uM 328 C19 H20 N4 O2 COc1ccnc(c....
153 1N2N - H4B C9 H15 N5 O3 C[C@@H]([C....
154 1M9T - H4B C9 H15 N5 O3 C[C@@H]([C....
155 2ORP ic50 = 1.9 nM R86 C27 H35 N7 O3 Cc1cc(nc(n....
156 3EBF ic50 = 0.4 uM 332 C17 H19 N3 O2 S c1cc2c(cc1....
157 1QW4 - H4B C9 H15 N5 O3 C[C@@H]([C....
158 1JWK - HBI C9 H13 N5 O3 C[C@@H]([C....
159 2ORQ - MR1 C8 H9 N O2 c1cc2c(cc1....
160 3E6N ic50 = 0.015 uM AS3 C9 H14 N2 CCCc1cc(cc....
161 3E65 ic50 = 0.13 uM XXZ C20 H22 F N5 O c1cc2c(c(c....
162 3E6T ic50 = 1.2 uM 1A2 C21 H22 F2 N6 O CCN1c2c(cc....
163 3E7M - H4B C9 H15 N5 O3 C[C@@H]([C....
164 1DWW - HAR C6 H14 N4 O3 C(C[C@@H](....
165 3E68 ic50 = 0.12 uM AT6 C16 H16 N4 O Cc1cc(nc(c....
166 3E6L ic50 = 0.72 uM A11 C13 H18 Cl N3 O2 CCOC(=O)N1....
167 3EBD ic50 = 0.04 uM 329 C8 H10 N2 O S C[C@H]1CN=....
168 2ORT - 342 C22 H23 N3 O3 c1cc(ccc1n....
169 5UNZ Ki = 0.061 uM M4R C22 H24 N4 O Cc1cc(nc2c....
170 4UGZ Ki = 130 nM 4V4 C18 H26 N4 Cc1cc(nc(c....
171 6AUV Ki = 47 nM W79 C21 H24 N4 Cc1cc(nc(c....
172 3NLP - H4B C9 H15 N5 O3 C[C@@H]([C....
173 4JSE Ki = 48 nM QJ2 C17 H24 N4 Cc1cc(nc(c....
174 6AV1 Ki = 30 nM W69 C19 H26 F N3 Cc1cc(nc(c....
175 1ZZR Ki = 42 uM DP9 C11 H22 N8 O4 C1[C@H](CN....
176 3NLW Ki = 2.7 uM 3XF C20 H33 F2 N5 O Cc1cc(nc(c....
177 4CTX Ki = 70 nM 71S C22 H28 N6 Cc1cc(nc(c....
178 4D7O Ki = 525 nM 0GD C21 H22 F N3 Cc1cc(nc(c....
179 4CAQ Ki = 0.066 uM M68 C19 H20 Cl N3 c1cc(cc(c1....
180 3N5Y Ki = 99 nM XFL C21 H25 N5 Cc1cc(nc(c....
181 5UNS Ki = 0.054 uM 8J4 C20 H23 N3 O CCc1cc(cc(....
182 5FVW Ki = 13 nM W66 C17 H24 N4 Cc1cc(nc(c....
183 5VUT Ki = 0.019 uM 9OG C20 H20 N4 Cc1cc(nc2c....
184 2HX3 Ki = 0.12 uM 3HX C8 H21 N7 O3 [H]/N=C(/N....
185 3JX3 Ki = 180 nM JI5 C21 H30 F N5 Cc1cc(nc(c....
186 4UPN Ki = 0.0147 uM 7LN C27 H29 N5 O2 S2 c1cc(cc(c1....
187 5ADI Ki = 0.507 uM TUE C17 H16 N4 O C=NCc1cc(c....
188 4KCN Ki = 0.011 uM 5H3 C20 H20 F N3 S [H]/N=C(c1....
189 1LZX - H4B C9 H15 N5 O3 C[C@@H]([C....
190 1MMW - H4B C9 H15 N5 O3 C[C@@H]([C....
191 6AV4 Ki = 100 nM W80 C21 H24 N4 Cc1cc(nc(c....
192 5VUY Ki = 0.274 uM P64 C20 H24 N4 CN(C)c1ccc....
193 4UH4 Ki = 24 nM Q1T C19 H25 N5 Cc1cc(nc(c....
194 4CX4 - HW9 C22 H32 N4 O Cc1ccnc(c1....
195 3JT6 Ki = 32 uM JM6 C10 H21 N3 O2 S [H]/N=C(/C....
196 5UNY Ki = 0.05 uM M4R C22 H24 N4 O Cc1cc(nc2c....
197 3JX1 Ki = 290 nM JI5 C21 H30 F N5 Cc1cc(nc(c....
198 3NLM Ki = 7.2 nM JRR C21 H29 F N4 O Cc1cc(nc(c....
199 4CAM Ki = 0.075 uM M87 C18 H18 F N3 c1cc(cc(c1....
200 1OM5 - H4B C9 H15 N5 O3 C[C@@H]([C....
201 4D31 Ki = 0.183 uM OLW C17 H16 N6 c1cc(cc(c1....
202 5AD8 Ki = 0.16 uM 9M9 C17 H17 N3 O c1cc(cc(c1....
203 5UNU Ki = 0.033 uM 8EY C20 H20 N4 O Cc1cc(nc2c....
204 3UFT Ki = 0.117 uM HW7 C21 H27 Cl F N3 O2 Cc1cc(nc(c....
205 3N63 - XFN C22 H27 N5 Cc1cc(nc(c....
206 3TYL Ki = 0.41 uM AXW C20 H27 F N4 O Cc1cc(nc(c....
207 4EUX Ki = 0.038 uM HW1 C22 H33 N5 O Cc1cc(nc(c....
208 1QWC - H4B C9 H15 N5 O3 C[C@@H]([C....
209 4IMT Ki = 0.11 uM 1EW C25 H33 N5 Cc1cc(nc(c....
210 3JTA Ki = 32 uM JM6 C10 H21 N3 O2 S [H]/N=C(/C....
211 3Q99 - H4B C9 H15 N5 O3 C[C@@H]([C....
212 3DQR Ki = 0.388 uM JI2 C12 H21 N5 c1cc(nc(c1....
213 5VV4 Ki = 0.02 uM 9P7 C20 H20 N4 Cc1cc(ccc1....
214 3B3M Ki = 47.94 uM JI1 C13 H22 N4 O c1cc(nc(c1....
215 5G0O Ki = 748 nM W64 C18 H25 N5 Cc1cc(nc(c....
216 6AUR Ki = 41 nM W68 C18 H24 F N3 Cc1cc(nc(c....
217 4K5F Ki = 232 nM Q14 C18 H27 N5 O2 Cc1cc(nc(c....
218 5FVO - D8H C17 H24 N4 O Cc1cc(nc(c....
219 3JT7 Ki = 59 uM JM5 C10 H21 N3 O2 S [H]/N=C(/C....
220 5AD5 Ki = 0.332 uM M94 C19 H21 N3 O CNCCc1cccc....
221 6AUW Ki = 57 nM W80 C21 H24 N4 Cc1cc(nc(c....
222 4K5E Ki = 32 nM 1Q7 C17 H25 N5 O2 Cc1cc(nc(c....
223 6AV2 - BY7 C20 H26 F3 N3 Cc1cc(nc(c....
224 4JSF Ki = 86 nM QJ4 C19 H28 N4 Cc1cc(nc(c....
225 1M00 - BHH C5 H13 N3 O CCCCNC(=N)....
226 3JWU Ki = 171 nM J11 C21 H30 F N5 Cc1cc(nc(c....
227 5FVQ Ki = 43 nM W64 C18 H25 N5 Cc1cc(nc(c....
228 3UFU Ki = 0.074 uM HW8 C21 H30 N4 O Cc1cc(nc(c....
229 5VV1 Ki = 0.073 uM 9OS C19 H22 N4 O COc1ccncc1....
230 1ZVI - H4B C9 H15 N5 O3 C[C@@H]([C....
231 5VUV Ki = 0.768 uM M62 C16 H14 F N3 c1cc(cc(c1....
232 3NLN - H4B C9 H15 N5 O3 C[C@@H]([C....
233 1OM4 - H4B C9 H15 N5 O3 C[C@@H]([C....
234 3B3P Ki = 0.25 uM JI7 C20 H28 Cl N5 Cc1cc(nc(c....
235 3N5V - H4B C9 H15 N5 O3 C[C@@H]([C....
236 4CTW Ki = 24 nM S71 C22 H28 N6 Cc1cc(nc(c....
237 4CTP Ki = 144 nM 2IK C22 H27 N5 Cc1cc(nc(c....
238 4CTT Ki = 903 nM S7K C22 H26 N4 Cc1ccnc(c1....
239 4FVW - H4B C9 H15 N5 O3 C[C@@H]([C....
240 6AV5 Ki = 83 nM W82 C22 H24 F N3 Cc1cc(nc(c....
241 3HSO - H4B C9 H15 N5 O3 C[C@@H]([C....
242 6CIC - H4B C9 H15 N5 O3 C[C@@H]([C....
243 5ADB Kd = 0.058 uM XEB C18 H18 Cl N3 O CNCc1cc(cc....
244 4CTR Ki = 70 nM S20 C22 H26 N4 O Cc1cc(nc(c....
245 1LZZ - H4B C9 H15 N5 O3 C[C@@H]([C....
246 3TYN Ki = 0.39 uM CXW C20 H28 N4 O2 Cc1cc(nc(c....
247 4KCM Ki = 0.049 uM 1QF C27 H29 N5 S2 [H]/N=C(c1....
248 3UFR Ki = 0.637 uM H5W C21 H26 F N3 O Cc1cc(nc(c....
249 4K5D Ki = 382 nM 1Q6 C17 H25 N5 O2 Cc1cc(nc(c....
250 3B3N Ki = 388 nM JI2 C12 H21 N5 c1cc(nc(c1....
251 5AGN Ki = 1.5 uM 4JK C7 H15 N3 O3 [H]/N=C(CO....
252 4UH6 Ki = 55 nM Q1T C19 H25 N5 Cc1cc(nc(c....
253 5UNX Ki = 0.042 uM 8F1 C21 H22 N4 O Cc1cc(nc2c....
254 3JWT Ki = 5.3 nM JI5 C21 H30 F N5 Cc1cc(nc(c....
255 3JX5 - H4B C9 H15 N5 O3 C[C@@H]([C....
256 3NNY Ki = 50 nM 59R C20 H27 F N4 O c1cc(cc(c1....
257 4CTV Ki = 123 nM 7S7 C22 H28 N6 Cc1cc(nc(c....
258 2G6K - H4B C9 H15 N5 O3 C[C@@H]([C....
259 1VAG - H4B C9 H15 N5 O3 C[C@@H]([C....
260 4UCH Ki = 0.138 uM OLW C17 H16 N6 c1cc(cc(c1....
261 3N5X Ki = 103 nM XFK C21 H25 N5 Cc1cc(nc(c....
262 5VV3 Ki = 0.032 uM P94 C19 H18 N4 c1cc(ccc1C....
263 5VUM Ki = 0.038 uM XH8 C18 H20 N4 c1cc(cnc1)....
264 6CID - F2J C18 H20 N4 S [H]/N=C(c1....
265 6AUS Ki = 252 nM BYV C19 H24 N4 Cc1cc(nc(c....
266 3NLK Ki = 116 nM JSS C21 H29 F N4 O Cc1cc(nc(c....
267 3N61 - H4B C9 H15 N5 O3 C[C@@H]([C....
268 5UO6 Ki = 0.065 uM M4R C22 H24 N4 O Cc1cc(nc2c....
269 4FVX Ki = 26 uM 2KJ C8 H18 N4 O3 [H]/N=C(NC....
270 1P6J Ki = 0.1 uM DP9 C11 H22 N8 O4 C1[C@H](CN....
271 4JSG Ki = 60 nM Q10 C16 H21 N3 O2 Cc1cc(nc(c....
272 4GQE Ki = 7.4 mM 6KJ C10 H20 N4 O3 [H]/N=C(NO....
273 4IMU Ki = 0.053 uM 1ET C23 H29 N5 Cc1cc(nc(c....
274 5VUI Ki = 0.575 uM M62 C16 H14 F N3 c1cc(cc(c1....
275 3N65 - H4B C9 H15 N5 O3 C[C@@H]([C....
276 2G6H - H4B C9 H15 N5 O3 C[C@@H]([C....
277 4D1N - H4B C9 H15 N5 O3 C[C@@H]([C....
278 2G6L - HBI C9 H13 N5 O3 C[C@@H]([C....
279 6AUU Ki = 541 nM BY7 C20 H26 F3 N3 Cc1cc(nc(c....
280 3HSN - H4B C9 H15 N5 O3 C[C@@H]([C....
281 3NLR - H4B C9 H15 N5 O3 C[C@@H]([C....
282 3NLZ Ki = 0.085 uM 3XD C21 H28 F2 N4 O Cc1cc(nc(c....
283 5UO4 Ki = 0.061 uM 8F1 C21 H22 N4 O Cc1cc(nc2c....
284 5VUU Ki = 0.025 uM 9OJ C21 H22 N4 Cc1cc(ccc1....
285 3N62 - H4B C9 H15 N5 O3 C[C@@H]([C....
286 5ADC Ki = 0.043 uM TUE C17 H16 N4 O C=NCc1cc(c....
287 5VUZ Ki = 0.108 uM XH8 C18 H20 N4 c1cc(cnc1)....
288 4V3U Ki = 0.125 uM EG8 C17 H20 N6 c1cc(cnc1)....
289 4D32 Ki = 0.06 uM 7F5 C19 H22 F N5 Cc1cncn1c2....
290 5VUO Ki = 0.05 uM 9OS C19 H22 N4 O COc1ccncc1....
291 4KCO Ki = 0.073 uM 5H4 C22 H24 F N3 S [H]/N=C(c1....
292 4FVY - 3KJ C7 H16 N4 O3 [H]/N=C(/N....
293 5AD7 Ki = 0.569 uM M85 C18 H19 N3 O CNCc1cccc(....
294 5AGK Ki = 53 uM RGE C8 H17 N3 O3 S [H]/N=C(CS....
295 4KCK Ki = 0.005 uM H45 C25 H25 N5 S2 [H]/N=C(c1....
296 5UO5 Ki = 0.074 uM M4R C22 H24 N4 O Cc1cc(nc2c....
297 3UFS Ki = 0.23 uM HW6 C22 H29 Cl F N3 O Cc1cc(nc(c....
298 5VUX Ki = 0.764 uM 9P1 C19 H22 N4 CN(C)c1ccc....
299 6AUT Ki = 26 nM W69 C19 H26 F N3 Cc1cc(nc(c....
300 3JX6 Ki = 2180 nM JI5 C21 H30 F N5 Cc1cc(nc(c....
301 4D2Y Ki = 0.018 uM L5Z C19 H20 F N5 c1cc(cc(c1....
302 1K2U - H4B C9 H15 N5 O3 C[C@@H]([C....
303 1ZZU Ki = 63.3 uM DP1 C10 H22 N8 O4 C(C[C@@H](....
304 4JSH Ki = 117 nM Q15 C19 H25 N3 O2 Cc1cc(nc(c....
305 4IMW Ki = 0.056 uM 1EV C23 H25 N5 Cc1cc(nc(c....
306 3UFP Ki = 0.922 uM H4W C22 H30 F N3 O Cc1cc(nc(c....
307 5G0N Ki = 139.4 nM EXI C17 H25 N5 Cc1cc(nc(c....
308 2G6I - HBI C9 H13 N5 O3 C[C@@H]([C....
309 3N60 Ki = 85 nM XFN C22 H27 N5 Cc1cc(nc(c....
310 5VV5 Ki = 0.03 uM 9OJ C21 H22 N4 Cc1cc(ccc1....
311 5VUK Ki = 0.522 uM 9P1 C19 H22 N4 CN(C)c1ccc....
312 5AD4 Ki = 0.468 uM 6M8 C20 H23 N3 O CN(C)CCc1c....
313 3PNF Ki = 0.17 uM 8BX C21 H27 Cl F2 N4 O Cc1cc(nc(c....
314 3SVP Ki = 0.077 uM JK5 C21 H26 Cl F3 N4 O Cc1cc(nc(c....
315 6AUQ Ki = 48 nM BYJ C18 H25 N3 Cc1cc(nc(c....
316 5UO3 - 8EY C20 H20 N4 O Cc1cc(nc2c....
317 4CX3 - HW8 C21 H30 N4 O Cc1cc(nc(c....
318 5AGP Ki = 0.42 uM VUR C7 H15 N3 O2 S [H]/N=C(CS....
319 4JSI Ki = 40 nM Q05 C22 H24 F N3 O Cc1cc(nc(c....
320 5VUW Ki = 1.02 uM JHT C19 H22 N4 CN(C)c1ccc....
321 4FVZ Ki = 28 uM 4KJ C8 H16 N4 O3 [H]/N=C(/N....
322 3JWV Ki = 18.9 nM J14 C21 H30 F N5 Cc1cc(nc(c....
323 6AUZ Ki = 65 nM W68 C18 H24 F N3 Cc1cc(nc(c....
324 2HX4 Ki = 0.31 uM 4HX C11 H22 N8 O5 [H]/N=C(/N....
325 5ADF Ki = 0.657 uM 2SN C19 H22 N4 CN(C)Cc1cc....
326 5VV0 Ki = 0.13 uM 9OM C19 H22 N4 Cc1ccncc1C....
327 4D3B Ki = 0.368 uM 6J0 C17 H19 F N6 c1cc(cc(c1....
328 3HSP - H4B C9 H15 N5 O3 C[C@@H]([C....
329 5FVT Ki = 25 nM W67 C18 H26 N4 Cc1cc(nc(c....
330 4V3X Ki = 0.138 uM 4E8 C18 H20 F N5 c1cc(cc(c1....
331 5AGL Ki = 58.3 uM CCW C8 H17 N3 O4 S CS(=O)(=O)....
332 4D30 Ki = 0.054 uM EG8 C17 H20 N6 c1cc(cnc1)....
333 4CTU Ki = 53 nM S42 C23 H29 N5 Cc1cc(nc(c....
334 5UO0 Ki = 0.05 uM 8FD C22 H24 N4 O Cc1cc(nc2c....
335 3N2R Ki = 3 uM XJH C22 H23 N3 O2 c1ccc(cc1)....
336 3NLX Ki = 0.036 uM 3XB C21 H27 F3 N4 O Cc1cc(nc(c....
337 4CAP Ki = 0.06 uM ML6 C19 H20 F N3 c1cc(cc(c1....
338 5FVU Ki = 84 nM W64 C18 H25 N5 Cc1cc(nc(c....
339 3NLJ - H4B C9 H15 N5 O3 C[C@@H]([C....
340 5AGM Ki = 22.9 uM WT2 C7 H13 N3 O3 C(C[C@@H](....
341 4KCJ Ki = 0.13 uM H36 C24 H22 N4 O2 S2 [H]/N=C(Nc....
342 5FVX Ki = 37 nM W67 C18 H26 N4 Cc1cc(nc(c....
343 4UPO Ki = 0.0281 uM 6E5 C29 H31 N5 O2 S2 [H]/N=C(/c....
344 1K2T - H4B C9 H15 N5 O3 C[C@@H]([C....
345 5VUN Ki = 0.09 uM 9OM C19 H22 N4 Cc1ccncc1C....
346 3JT4 Ki = 33 uM JM8 C10 H21 N3 O2 S [H]/N=C(CC....
347 5ADD - M85 C18 H19 N3 O CNCc1cccc(....
348 4V3W Ki = 0.183 uM E2Z C17 H18 F N5 c1cc(cc(c1....
349 3NLQ - H4B C9 H15 N5 O3 C[C@@H]([C....
350 5VUS Ki = 0.031 uM 9PM C19 H17 Cl N4 c1cc(cc2c1....
351 4UH5 Ki = 59 nM EXI C17 H25 N5 Cc1cc(nc(c....
352 3JWS Ki = 52.2 nM JI4 C21 H30 F N5 Cc1cc(nc(c....
353 3UFV Ki = 0.031 uM HW9 C22 H32 N4 O Cc1ccnc(c1....
354 5UNV Ki = 0.033 uM 8J7 C20 H23 N3 Cc1cc(nc2c....
355 3NNZ Ki = 220 nM 59W C20 H27 F N4 O c1cc(cc(c1....
356 3JX4 - H4B C9 H15 N5 O3 C[C@@H]([C....
357 3N64 - XFN C22 H27 N5 Cc1cc(nc(c....
358 5VUJ Ki = 0.421 uM JHT C19 H22 N4 CN(C)c1ccc....
359 3JT3 Ki = 0.9 uM JM2 C8 H17 N3 O2 S [H]/N=C(CS....
360 5ADE - XEB C18 H18 Cl N3 O CNCc1cc(cc....
361 2G6J - 7AP C9 H12 N6 O2 C[C@@H]([C....
362 3UFQ Ki = 15.402 uM HW5 C22 H28 F N3 O Cc1cc(nc(c....
363 3TYM Ki = 0.82 uM 08R C21 H30 N4 O2 Cc1cc(nc(c....
364 4JSJ Ki = 140 nM QJ7 C21 H23 F N4 O Cc1cc(nc(c....
365 4UH1 Ki = 17 nM EXI C17 H25 N5 Cc1cc(nc(c....
366 5AD9 Ki = 0.283 uM 8VJ C19 H21 N3 O CN(C)Cc1cc....
367 3SVQ Ki = 0.18 uM JK4 C21 H26 F4 N4 O Cc1cc(nc(c....
368 1P6I Ki = 0.15 uM DP3 C8 H21 N7 O2 C(C[C@@H](....
369 3Q9A - H4B C9 H15 N5 O3 C[C@@H]([C....
370 4CAO Ki = 0.164 uM M46 C20 H22 F N3 c1cc(cc(c1....
371 4V3Y Ki = 0.032 uM HLW C18 H20 Cl N5 c1cc(cc(c1....
372 5VUR Ki = 0.021 uM 9P7 C20 H20 N4 Cc1cc(ccc1....
373 5G0P Ki = 108 nM W67 C18 H26 N4 Cc1cc(nc(c....
374 5UO2 Ki = 0.125 uM 8J4 C20 H23 N3 O CCc1cc(cc(....
375 2G6N - HBI C9 H13 N5 O3 C[C@@H]([C....
376 5ADG Ki = 0.295 uM XEB C18 H18 Cl N3 O CNCc1cc(cc....
377 4UPP Ki = 0.0282 uM PQW C27 H27 N5 O2 S2 [H]/N=C(/c....
378 4LUX Kd = 0.1 uM QJ8 C19 H27 N5 O2 Cc1cc(nc(c....
379 4CX5 - HW8 C21 H30 N4 O Cc1cc(nc(c....
380 4V3V Ki = 0.138 uM S8F C17 H18 F N5 c1cc(cc(c1....
381 6AUX Ki = 44 nM W82 C22 H24 F N3 Cc1cc(nc(c....
382 4K5G Ki = 37 nM Q13 C18 H27 N5 O2 Cc1cc(nc(c....
383 3NLY Ki = 0.16 uM 3XC C21 H27 F3 N4 O Cc1cc(nc(c....
384 5FVP Ki = 547 nM WOS C17 H22 N4 O Cc1cc(nc(c....
385 3JT5 Ki = 8.6 uM JM7 C9 H19 N3 O2 S [H]/N=C(CS....
386 5AGO Ki = 0.42 uM VUR C7 H15 N3 O2 S [H]/N=C(CS....
387 5VUP Ki = 0.216 uM 9P4 C18 H19 F N4 c1cc(cc2c1....
388 5FW0 Ki = 1768 nM W30 C17 H24 N4 O Cc1cc(nc(c....
389 4KCI Ki = 0.739 uM 1QE C24 H22 N4 S2 [H]/N=C(Nc....
390 4UPM Ki = 0.059 uM I5U C27 H29 N5 O2 S2 [H]/N=C(c1....
391 3PNE Ki = 0.086 uM 8AX C21 H27 Cl F2 N4 O Cc1cc(nc(c....
392 5UNW Ki = 0.036 uM 8F7 C21 H22 N4 Cc1cc(nc2c....
393 4V3Z Ki = 0.056 uM 9HL C19 H20 F N5 c1cc(cc(c1....
394 5FVR Ki = 72 nM H65 C19 H26 N4 Cc1cc(nc(c....
395 4CDT Ki = 0.049 uM M48 C19 H20 F N3 c1cc(cc(c1....
396 4FW0 Ki > 10 mM 5KJ C7 H16 N4 O3 [H]/N=C(NO....
397 4UH2 Ki = 67 nM S84 C19 H25 F3 N4 Cc1cc(nc(c....
398 5UO7 Ki = 0.046 uM 8FD C22 H24 N4 O Cc1cc(nc2c....
399 3JT8 - H4B C9 H15 N5 O3 C[C@@H]([C....
400 1ZVL - H4B C9 H15 N5 O3 C[C@@H]([C....
401 4CTQ Ki = 122 nM S5D C22 H27 N5 Cc1cc(nc(c....
402 4IMS Ki = 0.54 uM 12S C25 H33 N5 Cc1cc(nc(c....
403 3TYO Ki = 0.4 uM DXW C18 H26 N4 O2 Cc1cc(nc(c....
404 1RS7 - D7P C15 H25 N7 O4 c1ccc(cc1)....
405 4KCL Ki = 0.005 uM H44 C25 H25 N5 S2 [H]/N=C(/c....
406 3NLO - H4B C9 H15 N5 O3 C[C@@H]([C....
407 4UH0 Ki = 35 nM SKO C17 H25 N5 Cc1cc(nc(c....
408 3UFO Ki = 9.057 uM HW4 C22 H30 F N3 O Cc1cc(nc(c....
409 4D2Z Ki = 0.15 uM K9L C19 H20 F N5 c1cc(cc(c1....
410 5UNR Ki = 0.035 uM 8EV C19 H18 N4 O CNCc1cc(cc....
411 5ADA Ki = 0.375 uM 2SN C19 H22 N4 CN(C)Cc1cc....
412 1P6K Ki = 67 uM DP1 C10 H22 N8 O4 C(C[C@@H](....
413 5FVV Ki = 89 nM H65 C19 H26 N4 Cc1cc(nc(c....
414 6AV0 Ki = 516 nM BYV C19 H24 N4 Cc1cc(nc(c....
415 3JX2 Ki = 1190 nM JI4 C21 H30 F N5 Cc1cc(nc(c....
416 3UFW Ki = 0.03 uM HW0 C21 H31 N5 O Cc1cc(nc(c....
417 5VV2 Ki = 0.164 uM 9P4 C18 H19 F N4 c1cc(cc2c1....
418 5UO1 Ki = 0.036 uM 8EV C19 H18 N4 O CNCc1cc(cc....
419 3N5W Ki = 25 nM XFJ C21 H25 N5 Cc1cc(nc(c....
420 3PNG Ki = 0.026 uM 8CX C21 H28 F2 N4 O Cc1cc(nc(c....
421 3B3O Ki = 0.085 uM JI3 C20 H28 Cl N5 Cc1cc(nc(c....
422 4C39 Ki = 9.7 nM Q16 C19 H27 N5 O2 Cc1cc(nc(c....
423 5VUL Ki = 0.036 uM P64 C20 H24 N4 CN(C)c1ccc....
424 1K2R - H4B C9 H15 N5 O3 C[C@@H]([C....
425 1QW6 - H4B C9 H15 N5 O3 C[C@@H]([C....
426 3JT9 Ki = 8.6 uM JM7 C9 H19 N3 O2 S [H]/N=C(CS....
427 3JX0 Ki = 1190 nM JI4 C21 H30 F N5 Cc1cc(nc(c....
428 5AD6 Ki = 0.179 uM 7M3 C19 H21 N3 O CN(C)Cc1cc....
429 1MMV - H4B C9 H15 N5 O3 C[C@@H]([C....
430 4UH3 Ki = 34 nM S85 C18 H25 F N4 Cc1cc(nc(c....
431 1ZZQ Ki = 20 uM DP9 C11 H22 N8 O4 C1[C@H](CN....
432 6AV3 Ki = 82 nM W79 C21 H24 N4 Cc1cc(nc(c....
433 1P6H Ki = 0.3 uM DP1 C10 H22 N8 O4 C(C[C@@H](....
434 6AUY Ki = 55 nM BYJ C18 H25 N3 Cc1cc(nc(c....
435 5FVS Ki = 16 nM W66 C17 H24 N4 Cc1cc(nc(c....
436 3NM0 Ki = 0.17 uM 3XE C21 H32 F2 N4 O C[C@H]1C[C....
437 3N66 - XFN C22 H27 N5 Cc1cc(nc(c....
438 5VUQ Ki = 0.037 uM P94 C19 H18 N4 c1cc(ccc1C....
439 2G6M - H4B C9 H15 N5 O3 C[C@@H]([C....
440 3NLV Ki = 0.39 uM 3XA C21 H27 F3 N4 O Cc1cc(nc(c....
441 3N5Z Ki = 195 nM XFM C21 H25 N5 Cc1cc(nc(c....
442 1RS6 - DP2 C12 H28 N8 O4 C(CCN)C[C@....
443 4CAN Ki = 0.254 uM M7K C18 H18 F N3 c1cc(cc(c1....
444 4CX6 - Q16 C19 H27 N5 O2 Cc1cc(nc(c....
445 4KCH Ki = 0.787 uM H38 C22 H18 N4 S2 [H]/N=C(Nc....
446 5UNT Ki = 0.039 uM 8J1 C19 H21 N3 O Cc1cc(nc2c....
447 5G6E - H4B C9 H15 N5 O3 C[C@@H]([C....
448 4UG9 - 1EW C25 H33 N5 Cc1cc(nc(c....
449 4UGH - H4B C9 H15 N5 O3 C[C@@H]([C....
450 2FBZ - HAR C6 H14 N4 O3 C(C[C@@H](....
451 5G6B - M48 C19 H20 F N3 c1cc(cc(c1....
452 4D3V - RFQ C24 H21 N4 O2 S2 [H]/N=C(/c....
453 5G6N - 8VJ C19 H21 N3 O CN(C)Cc1cc....
454 4UG5 - XFK C21 H25 N5 Cc1cc(nc(c....
455 4UGR - 6E5 C29 H31 N5 O2 S2 [H]/N=C(/c....
456 5G6K - M94 C19 H21 N3 O CNCCc1cccc....
457 4UG8 - HW1 C22 H33 N5 O Cc1cc(nc(c....
458 4UGG - S5D C22 H27 N5 Cc1cc(nc(c....
459 4D7I - 0GD C21 H22 F N3 Cc1cc(nc(c....
460 5G6O - 8VJ C19 H21 N3 O CN(C)Cc1cc....
461 4UGQ - 7LN C27 H29 N5 O2 S2 c1cc(cc(c1....
462 4UGW - HW1 C22 H33 N5 O Cc1cc(nc(c....
463 5G6F - 2SN C19 H22 N4 CN(C)Cc1cc....
464 5G6L - XEB C18 H18 Cl N3 O CNCc1cc(cc....
465 5G69 - H4B C9 H15 N5 O3 C[C@@H]([C....
466 4UGS - H36 C24 H22 N4 O2 S2 [H]/N=C(Nc....
467 5G6C - H4B C9 H15 N5 O3 C[C@@H]([C....
468 4UGC - 1Q6 C17 H25 N5 O2 Cc1cc(nc(c....
469 4UGE - H4B C9 H15 N5 O3 C[C@@H]([C....
470 4D3K - 12S C25 H33 N5 Cc1cc(nc(c....
471 4UG7 - 1EV C23 H25 N5 Cc1cc(nc(c....
472 4UGT - UGT C16 H19 N3 O S c1cc(cc(c1....
473 4UGF - Q16 C19 H27 N5 O2 Cc1cc(nc(c....
474 4LWB Kd = 4.4 uM QJ8 C19 H27 N5 O2 Cc1cc(nc(c....
475 4UG6 - H4B C9 H15 N5 O3 C[C@@H]([C....
476 5G6D - JHT C19 H22 N4 CN(C)c1ccc....
477 4D7J - 0GD C21 H22 F N3 Cc1cc(nc(c....
478 4UGY - H4B C9 H15 N5 O3 C[C@@H]([C....
479 5G6A - H4B C9 H15 N5 O3 C[C@@H]([C....
480 1M7V - THG C19 H23 N7 O6 c1cc(ccc1C....
481 2FC2 - HBI C9 H13 N5 O3 C[C@@H]([C....
482 4D3J - XFN C22 H27 N5 Cc1cc(nc(c....
483 5G6M - 9M9 C17 H17 N3 O c1cc(cc(c1....
484 4UQR - H4B C9 H15 N5 O3 C[C@@H]([C....
485 4UGL - S90 C20 H27 F N4 Cc1cc(nc(c....
486 4UGM - H4B C9 H15 N5 O3 C[C@@H]([C....
487 4D3O - S97 C24 H27 N5 Cc1cc(nc(c....
488 4UGA - Q05 C22 H24 F N3 O Cc1cc(nc(c....
489 5G6J - M94 C19 H21 N3 O CNCCc1cccc....
490 4UGP - H4B C9 H15 N5 O3 C[C@@H]([C....
491 4UGV - H4B C9 H15 N5 O3 C[C@@H]([C....
492 5G66 - M5K C10 H10 N2 Cc1cc(nc2c....
493 4D3I - 1ET C23 H29 N5 Cc1cc(nc(c....
494 4UGK - 7S9 C17 H24 N4 Cc1cc(nc(c....
495 4D3N - SK6 C22 H23 N5 Cc1cc(nc(c....
496 4D3U - RFQ C24 H21 N4 O2 S2 [H]/N=C(/c....
497 4UGN - H49 C17 H22 N4 S c1cc(cc(c1....
498 5G67 - M87 C18 H18 F N3 c1cc(cc(c1....
499 5G6Q - TUE C17 H16 N4 O C=NCc1cc(c....
500 4UGX - 5H4 C22 H24 F N3 S [H]/N=C(c1....
501 4D3M - IVU C24 H27 N5 Cc1cc(nc(c....
502 4UGJ - H4B C9 H15 N5 O3 C[C@@H]([C....
503 2FC1 - HBI C9 H13 N5 O3 C[C@@H]([C....
504 5G6P - 8VJ C19 H21 N3 O CN(C)Cc1cc....
505 4UGO - 1QF C27 H29 N5 S2 [H]/N=C(c1....
506 5G6G - M85 C18 H19 N3 O CNCc1cccc(....
507 4D7H - M46 C20 H22 F N3 c1cc(cc(c1....
508 4UQS - INE C7 H4 Br N3 O2 c1cc2c(c(c....
509 5G68 - ML6 C19 H20 F N3 c1cc(cc(c1....
510 1M7Z - THG C19 H23 N7 O6 c1cc(ccc1C....
511 4UGB - QJ7 C21 H23 F N4 O Cc1cc(nc(c....
512 4UGD - Q14 C18 H27 N5 O2 Cc1cc(nc(c....
513 5G6I - H4B C9 H15 N5 O3 C[C@@H]([C....
514 4D3T - RFQ C24 H21 N4 O2 S2 [H]/N=C(/c....
515 5G65 - 2AQ C9 H8 N2 c1ccc2c(c1....
516 5G6H - H4B C9 H15 N5 O3 C[C@@H]([C....
517 4UGI - SKO C17 H25 N5 Cc1cc(nc(c....
518 4LWA Kd = 1.1 uM Q13 C18 H27 N5 O2 Cc1cc(nc(c....
519 4UGU - PQW C27 H27 N5 O2 S2 [H]/N=C(/c....
520 4NOS Ki = 19 nM ITU C3 H8 N2 S CCSC(=N)N
521 3E7G ic50 = 0.35 uM AT2 C14 H21 N3 O2 CCOC(=O)N1....
522 1MJT - ITU C3 H8 N2 S CCSC(=N)N
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: Q13; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 Q13 1 1
2 1Q6 0.586207 0.803922
3 1Q7 0.586207 0.803922
4 Q14 0.46875 0.84
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LWA; Ligand: Q13; Similar sites found with APoc: 23
This union binding pocket(no: 1) in the query (biounit: 4lwa.bio1) has 58 residues
No: Leader PDB Ligand Sequence Similarity
1 4CQK PIO None
2 3TII ANP 1.65289
3 5H4S RAM 2.11268
4 1FUR MLT 2.56959
5 3GDN MXN 2.75482
6 4D3S BOG 3.07167
7 5A9A UTP 3.29218
8 4YZ5 SLT 3.30579
9 3VOT ADP 3.58127
10 3FSY SCA 4.21687
11 4CS9 AMP 4.2328
12 1MUU SUC 4.40771
13 1SQL GUN 4.79452
14 5OCQ CIT 5.26316
15 1CEB AMH 5.68182
16 2G77 AF3 6.56566
17 2GOO NDG 6.86275
18 5E5U MLT 7.53769
19 4BTV RB3 8.72093
20 4L4J NAG NAG BMA MAN NAG 12.2172
21 2WUL GSH 13.5593
22 2XOC ADP 13.7931
23 1ZX5 LFR 19.3333
Pocket No.: 2; Query (leader) PDB : 4LWA; Ligand: Q13; 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: 4lwa.bio2) has 58 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4LWA; Ligand: Q13; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4lwa.bio2) has 58 residues
No: Leader PDB Ligand Sequence Similarity
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