Receptor
PDB id Resolution Class Description Source Keywords
5AI0 1.75 Å EC: 3.3.2.10 LIGAND COMPLEX STRUCTURE OF SOLUBLE EPOXIDE HYDROLASE HOMO SAPIENS HYDROLASE
Ref.: SUCCESSFUL GENERATION OF STRUCTURAL INFORMATION FOR FRAGMENT-BASED DRUG DISCOVERY. DRUG DISCOV TODAY V. 20 1104 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:1549;
A:1548;
Invalid;
Invalid;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
SO4 A:1550;
A:1551;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
JF6 A:1554;
Valid;
none;
ic50 = 206.4 uM
161.161 C8 H7 N3 O c1ccc...
DMS A:1553;
A:1552;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AM1 2.15 Å EC: 3.3.2.10 LIGAND COMPLEX STRUCTURE OF SOLUBLE EPOXIDE HYDROLASE HOMO SAPIENS HYDROLASE
Ref.: SUCCESSFUL GENERATION OF STRUCTURAL INFORMATION FOR FRAGMENT-BASED DRUG DISCOVERY. DRUG DISCOV TODAY V. 20 1104 2015
Members (71)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3WKA ic50 = 29 uM S0G C10 H16 N4 O2 CN1C(=C(C(....
2 5ALW ic50 = 7.05 uM JQN C17 H15 N O2 S Cc1ccc(cc1....
3 5AIB ic50 = 160 uM KJU C8 H6 Cl N O2 c1cc2c(cc1....
4 3WKD ic50 = 171 uM S0K C15 H16 N2 O2 S c1ccc(c(c1....
5 5ALP ic50 < 0.086 uM QYD C17 H17 N3 O3 S c1ccc(cc1)....
6 5AK5 ic50 = 0.086 uM V2Z C12 H13 N3 O CCCC1=NC(=....
7 4Y2S ic50 = 52 uM 49P C10 H7 F3 N2 O c1cc(cc(c1....
8 5ALJ ic50 = 2.737 uM T5J C17 H15 F N2 O Cc1ccc(cc1....
9 5ALO ic50 = 0.738 uM A0J C20 H19 N3 O C[C@]1(c2c....
10 5AM3 ic50 = 0.005 uM AUB C24 H32 N2 O4 c1cc(ccc1C....
11 4Y2P ic50 = 2200 uM 3C5 C13 H14 N2 CNCc1cccc(....
12 3WK8 ic50 = 49 uM S0E C8 H5 F3 N2 S c1cc2c(cc1....
13 5ALI ic50 < 0.086 uM Q3B C27 H26 N8 O3 S COc1ccc(cc....
14 5AK3 ic50 = 8.49 uM XM0 C9 H11 N c1ccc2c(c1....
15 5AKJ ic50 < 1.37 uM 6N4 C9 H10 N2 O S c1ccc2c(c1....
16 5AIC ic50 = 49.6 uM TGX C9 H9 N O S Cc1ccc2c(c....
17 5ALV ic50 = 43.48 uM 6TZ C9 H7 F N2 c1cc(cc(c1....
18 3WK9 ic50 = 70 uM S0F C10 H9 Br N2 S c1cc(ccc1C....
19 5AKK ic50 = 99.3 uM 1P8 C8 H6 Br N O c1cc2c(cc1....
20 1VJ5 ic50 = 0.12 uM CIU C13 H17 I N2 O c1cc(ccc1N....
21 4Y2Q ic50 = 1200 uM 49N C10 H12 F3 N3 c1cc(c(nc1....
22 5ALY ic50 = 0.1845 uM B7H C15 H13 F N4 O Cc1c(n[nH]....
23 5ALH ic50 < 0.086 uM 4UA C29 H35 N3 O4 S Cc1ccc(cc1....
24 3I1Y ic50 = 7 nM 33N C21 H20 N2 O c1ccc(cc1)....
25 5FP0 ic50 = 0.017 uM SZC C19 H18 F3 N3 O2 S c1cc2c(c(c....
26 5AM5 ic50 = 1.82 uM 6NZ C14 H21 N O CCCC1=CC(=....
27 5ALX ic50 = 3.277 uM DUL C13 H13 N O S2 CCSc1cccc(....
28 5AIA ic50 = 6.268 uM KWB C13 H15 O3 c1cc(c(cc1....
29 5ALG ic50 = 0.03 uM R4N C25 H21 Cl N2 O4 S c1ccc2c(c1....
30 5AM2 ic50 = 9.685 uM KUF C10 H9 N O Cc1ccc2c(c....
31 4Y2Y ic50 = 9 uM 49Z C14 H16 F N S Cc1ccc(s1)....
32 5AKH ic50 = 0.256 uM 6NM C15 H10 F3 N3 c1cc(cc(c1....
33 5AKZ ic50 = 5.49 uM 6NX C8 H16 N2 O CNC(=O)NC1....
34 5ALT ic50 = 13.1 uM 9XZ C11 H10 N6 S Cn1nc(nn1)....
35 4Y2V ic50 = 91 uM 4A5 C8 H9 Br N2 O2 c1c(c(nn1C....
36 5AI8 ic50 = 125.6 uM K2T C8 H8 N2 S Cc1ccc2c(c....
37 5AI4 ic50 = 331.7 uM 4VY C8 H11 Br N2 O CN(CCO)c1c....
38 3I28 ic50 = 6 nM 34N C24 H21 F N2 O3 S CS(=O)(=O)....
39 5AKI ic50 = 0.754 uM 6NF C15 H20 N4 c1cnccc1c2....
40 5AK4 ic50 = 59.2 uM GVG C10 H10 N2 Cc1c(c[nH]....
41 5ALL ic50 = 2.678 uM II6 C9 H19 N O C[C@@H]1C[....
42 3WK6 ic50 = 6.3 uM S0B C12 H16 N2 S C[C@@H]1CN....
43 5AKX - 8NY C7 H5 I N2 c1cc2c(cc1....
44 5AI0 ic50 = 206.4 uM JF6 C8 H7 N3 O c1ccc(cc1)....
45 5ALN ic50 = 0.267 uM 5ZM C16 H14 F N O CC1(c2cc(c....
46 5ALZ ic50 = 0.006 uM XQ9 C17 H29 N3 O3 S CS(=O)(=O)....
47 5AKE ic50 = 0.015 uM 6N0 C18 H16 F2 N2 O3 S c1ccc2c(c1....
48 1ZD3 ic50 > 500 uM NC4 C11 H20 N2 O3 C1CCC(CC1)....
49 5AI9 ic50 = 0.244 uM K78 C20 H26 Br N O CC(C)(C)c1....
50 5ALK ic50 = 0.252 uM WMR C15 H22 N4 S CCCCc1c2c(....
51 4Y2T ic50 = 150 uM 49Q C16 H18 O2 c1ccc(cc1)....
52 5ALE ic50 = 1.132 uM ONR C9 H6 Cl N O2 c1cc(c(cc1....
53 5AM0 ic50 = 1.32 uM LWS C15 H15 F N2 O CC1(c2cc(c....
54 5AM4 ic50 = 0.113 uM MVJ C18 H23 N O2 c1cc2c(cc1....
55 4Y2J ic50 = 800 uM 49G C13 H17 N3 Cn1ccc(n1)....
56 4Y2X ic50 = 0.51 uM 4A0 C19 H27 N O c1ccc(c(c1....
57 5AM1 ic50 = 0.003 uM I5T C23 H24 N2 O3 c1ccc(cc1)....
58 5AK6 ic50 = 326.4 uM YPN C7 H8 Cl N O S c1cc(ncc1C....
59 5AI5 ic50 = 0.093 uM BSU C13 H12 N2 O c1ccc(cc1)....
60 3WK4 ic50 = 7.4 uM S0A C12 H16 N2 O C[C@H](C1C....
61 3WKC ic50 = 195 uM S0J C14 H19 N3 O S Cc1cc(c(n1....
62 5AKL ic50 < 0.086 uM 6N8 C20 H20 N2 O c1ccc(cc1)....
63 5ALD ic50 = 1.08 uM FCW C14 H17 N O c1cc2c(cc1....
64 5AKY - 6NJ C15 H14 N2 c1ccc(cc1)....
65 5ALU ic50 = 0.022 uM HD2 C24 H34 N4 O3 c1c(c(nc(n....
66 5ALF ic50 = 0.204 uM OE1 C19 H23 N3 O2 S CCCN(CCC)S....
67 3WKB ic50 = 61 uM S0I C15 H14 N2 O c1ccc(cc1)....
68 4Y2R - 49O C10 H12 N4 c1cc(c(nc1....
69 3WK7 ic50 = 127 uM S0D C11 H10 N4 Cn1cc(cn1)....
70 5ALM ic50 = 0.294 uM 7GM C16 H23 N O S C[C@]1(CCN....
71 5AI6 ic50 = 40.19 uM 4XH C9 H6 Br N c1cc2c(ccc....
70% Homology Family (71)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3WKA ic50 = 29 uM S0G C10 H16 N4 O2 CN1C(=C(C(....
2 5ALW ic50 = 7.05 uM JQN C17 H15 N O2 S Cc1ccc(cc1....
3 5AIB ic50 = 160 uM KJU C8 H6 Cl N O2 c1cc2c(cc1....
4 3WKD ic50 = 171 uM S0K C15 H16 N2 O2 S c1ccc(c(c1....
5 5ALP ic50 < 0.086 uM QYD C17 H17 N3 O3 S c1ccc(cc1)....
6 5AK5 ic50 = 0.086 uM V2Z C12 H13 N3 O CCCC1=NC(=....
7 4Y2S ic50 = 52 uM 49P C10 H7 F3 N2 O c1cc(cc(c1....
8 5ALJ ic50 = 2.737 uM T5J C17 H15 F N2 O Cc1ccc(cc1....
9 5ALO ic50 = 0.738 uM A0J C20 H19 N3 O C[C@]1(c2c....
10 5AM3 ic50 = 0.005 uM AUB C24 H32 N2 O4 c1cc(ccc1C....
11 4Y2P ic50 = 2200 uM 3C5 C13 H14 N2 CNCc1cccc(....
12 3WK8 ic50 = 49 uM S0E C8 H5 F3 N2 S c1cc2c(cc1....
13 5ALI ic50 < 0.086 uM Q3B C27 H26 N8 O3 S COc1ccc(cc....
14 5AK3 ic50 = 8.49 uM XM0 C9 H11 N c1ccc2c(c1....
15 5AKJ ic50 < 1.37 uM 6N4 C9 H10 N2 O S c1ccc2c(c1....
16 5AIC ic50 = 49.6 uM TGX C9 H9 N O S Cc1ccc2c(c....
17 5ALV ic50 = 43.48 uM 6TZ C9 H7 F N2 c1cc(cc(c1....
18 3WK9 ic50 = 70 uM S0F C10 H9 Br N2 S c1cc(ccc1C....
19 5AKK ic50 = 99.3 uM 1P8 C8 H6 Br N O c1cc2c(cc1....
20 1VJ5 ic50 = 0.12 uM CIU C13 H17 I N2 O c1cc(ccc1N....
21 4Y2Q ic50 = 1200 uM 49N C10 H12 F3 N3 c1cc(c(nc1....
22 5ALY ic50 = 0.1845 uM B7H C15 H13 F N4 O Cc1c(n[nH]....
23 5ALH ic50 < 0.086 uM 4UA C29 H35 N3 O4 S Cc1ccc(cc1....
24 3I1Y ic50 = 7 nM 33N C21 H20 N2 O c1ccc(cc1)....
25 5FP0 ic50 = 0.017 uM SZC C19 H18 F3 N3 O2 S c1cc2c(c(c....
26 5AM5 ic50 = 1.82 uM 6NZ C14 H21 N O CCCC1=CC(=....
27 5ALX ic50 = 3.277 uM DUL C13 H13 N O S2 CCSc1cccc(....
28 5AIA ic50 = 6.268 uM KWB C13 H15 O3 c1cc(c(cc1....
29 5ALG ic50 = 0.03 uM R4N C25 H21 Cl N2 O4 S c1ccc2c(c1....
30 5AM2 ic50 = 9.685 uM KUF C10 H9 N O Cc1ccc2c(c....
31 4Y2Y ic50 = 9 uM 49Z C14 H16 F N S Cc1ccc(s1)....
32 5AKH ic50 = 0.256 uM 6NM C15 H10 F3 N3 c1cc(cc(c1....
33 5AKZ ic50 = 5.49 uM 6NX C8 H16 N2 O CNC(=O)NC1....
34 5ALT ic50 = 13.1 uM 9XZ C11 H10 N6 S Cn1nc(nn1)....
35 4Y2V ic50 = 91 uM 4A5 C8 H9 Br N2 O2 c1c(c(nn1C....
36 5AI8 ic50 = 125.6 uM K2T C8 H8 N2 S Cc1ccc2c(c....
37 5AI4 ic50 = 331.7 uM 4VY C8 H11 Br N2 O CN(CCO)c1c....
38 3I28 ic50 = 6 nM 34N C24 H21 F N2 O3 S CS(=O)(=O)....
39 5AKI ic50 = 0.754 uM 6NF C15 H20 N4 c1cnccc1c2....
40 5AK4 ic50 = 59.2 uM GVG C10 H10 N2 Cc1c(c[nH]....
41 5ALL ic50 = 2.678 uM II6 C9 H19 N O C[C@@H]1C[....
42 3WK6 ic50 = 6.3 uM S0B C12 H16 N2 S C[C@@H]1CN....
43 5AKX - 8NY C7 H5 I N2 c1cc2c(cc1....
44 5AI0 ic50 = 206.4 uM JF6 C8 H7 N3 O c1ccc(cc1)....
45 5ALN ic50 = 0.267 uM 5ZM C16 H14 F N O CC1(c2cc(c....
46 5ALZ ic50 = 0.006 uM XQ9 C17 H29 N3 O3 S CS(=O)(=O)....
47 5AKE ic50 = 0.015 uM 6N0 C18 H16 F2 N2 O3 S c1ccc2c(c1....
48 1ZD3 ic50 > 500 uM NC4 C11 H20 N2 O3 C1CCC(CC1)....
49 5AI9 ic50 = 0.244 uM K78 C20 H26 Br N O CC(C)(C)c1....
50 5ALK ic50 = 0.252 uM WMR C15 H22 N4 S CCCCc1c2c(....
51 4Y2T ic50 = 150 uM 49Q C16 H18 O2 c1ccc(cc1)....
52 5ALE ic50 = 1.132 uM ONR C9 H6 Cl N O2 c1cc(c(cc1....
53 5AM0 ic50 = 1.32 uM LWS C15 H15 F N2 O CC1(c2cc(c....
54 5AM4 ic50 = 0.113 uM MVJ C18 H23 N O2 c1cc2c(cc1....
55 4Y2J ic50 = 800 uM 49G C13 H17 N3 Cn1ccc(n1)....
56 4Y2X ic50 = 0.51 uM 4A0 C19 H27 N O c1ccc(c(c1....
57 5AM1 ic50 = 0.003 uM I5T C23 H24 N2 O3 c1ccc(cc1)....
58 5AK6 ic50 = 326.4 uM YPN C7 H8 Cl N O S c1cc(ncc1C....
59 5AI5 ic50 = 0.093 uM BSU C13 H12 N2 O c1ccc(cc1)....
60 3WK4 ic50 = 7.4 uM S0A C12 H16 N2 O C[C@H](C1C....
61 3WKC ic50 = 195 uM S0J C14 H19 N3 O S Cc1cc(c(n1....
62 5AKL ic50 < 0.086 uM 6N8 C20 H20 N2 O c1ccc(cc1)....
63 5ALD ic50 = 1.08 uM FCW C14 H17 N O c1cc2c(cc1....
64 5AKY - 6NJ C15 H14 N2 c1ccc(cc1)....
65 5ALU ic50 = 0.022 uM HD2 C24 H34 N4 O3 c1c(c(nc(n....
66 5ALF ic50 = 0.204 uM OE1 C19 H23 N3 O2 S CCCN(CCC)S....
67 3WKB ic50 = 61 uM S0I C15 H14 N2 O c1ccc(cc1)....
68 4Y2R - 49O C10 H12 N4 c1cc(c(nc1....
69 3WK7 ic50 = 127 uM S0D C11 H10 N4 Cn1cc(cn1)....
70 5ALM ic50 = 0.294 uM 7GM C16 H23 N O S C[C@]1(CCN....
71 5AI6 ic50 = 40.19 uM 4XH C9 H6 Br N c1cc2c(ccc....
50% Homology Family (88)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3WKA ic50 = 29 uM S0G C10 H16 N4 O2 CN1C(=C(C(....
2 5ALW ic50 = 7.05 uM JQN C17 H15 N O2 S Cc1ccc(cc1....
3 5AIB ic50 = 160 uM KJU C8 H6 Cl N O2 c1cc2c(cc1....
4 3WKD ic50 = 171 uM S0K C15 H16 N2 O2 S c1ccc(c(c1....
5 5ALP ic50 < 0.086 uM QYD C17 H17 N3 O3 S c1ccc(cc1)....
6 5AK5 ic50 = 0.086 uM V2Z C12 H13 N3 O CCCC1=NC(=....
7 4Y2S ic50 = 52 uM 49P C10 H7 F3 N2 O c1cc(cc(c1....
8 5ALJ ic50 = 2.737 uM T5J C17 H15 F N2 O Cc1ccc(cc1....
9 5ALO ic50 = 0.738 uM A0J C20 H19 N3 O C[C@]1(c2c....
10 5AM3 ic50 = 0.005 uM AUB C24 H32 N2 O4 c1cc(ccc1C....
11 4Y2P ic50 = 2200 uM 3C5 C13 H14 N2 CNCc1cccc(....
12 3WK8 ic50 = 49 uM S0E C8 H5 F3 N2 S c1cc2c(cc1....
13 5ALI ic50 < 0.086 uM Q3B C27 H26 N8 O3 S COc1ccc(cc....
14 5AK3 ic50 = 8.49 uM XM0 C9 H11 N c1ccc2c(c1....
15 5AKJ ic50 < 1.37 uM 6N4 C9 H10 N2 O S c1ccc2c(c1....
16 5AIC ic50 = 49.6 uM TGX C9 H9 N O S Cc1ccc2c(c....
17 5ALV ic50 = 43.48 uM 6TZ C9 H7 F N2 c1cc(cc(c1....
18 3WK9 ic50 = 70 uM S0F C10 H9 Br N2 S c1cc(ccc1C....
19 5AKK ic50 = 99.3 uM 1P8 C8 H6 Br N O c1cc2c(cc1....
20 1VJ5 ic50 = 0.12 uM CIU C13 H17 I N2 O c1cc(ccc1N....
21 4Y2Q ic50 = 1200 uM 49N C10 H12 F3 N3 c1cc(c(nc1....
22 5ALY ic50 = 0.1845 uM B7H C15 H13 F N4 O Cc1c(n[nH]....
23 5ALH ic50 < 0.086 uM 4UA C29 H35 N3 O4 S Cc1ccc(cc1....
24 3I1Y ic50 = 7 nM 33N C21 H20 N2 O c1ccc(cc1)....
25 5FP0 ic50 = 0.017 uM SZC C19 H18 F3 N3 O2 S c1cc2c(c(c....
26 5AM5 ic50 = 1.82 uM 6NZ C14 H21 N O CCCC1=CC(=....
27 5ALX ic50 = 3.277 uM DUL C13 H13 N O S2 CCSc1cccc(....
28 5AIA ic50 = 6.268 uM KWB C13 H15 O3 c1cc(c(cc1....
29 5ALG ic50 = 0.03 uM R4N C25 H21 Cl N2 O4 S c1ccc2c(c1....
30 5AM2 ic50 = 9.685 uM KUF C10 H9 N O Cc1ccc2c(c....
31 4Y2Y ic50 = 9 uM 49Z C14 H16 F N S Cc1ccc(s1)....
32 5AKH ic50 = 0.256 uM 6NM C15 H10 F3 N3 c1cc(cc(c1....
33 5AKZ ic50 = 5.49 uM 6NX C8 H16 N2 O CNC(=O)NC1....
34 5ALT ic50 = 13.1 uM 9XZ C11 H10 N6 S Cn1nc(nn1)....
35 4Y2V ic50 = 91 uM 4A5 C8 H9 Br N2 O2 c1c(c(nn1C....
36 5AI8 ic50 = 125.6 uM K2T C8 H8 N2 S Cc1ccc2c(c....
37 5AI4 ic50 = 331.7 uM 4VY C8 H11 Br N2 O CN(CCO)c1c....
38 3I28 ic50 = 6 nM 34N C24 H21 F N2 O3 S CS(=O)(=O)....
39 5AKI ic50 = 0.754 uM 6NF C15 H20 N4 c1cnccc1c2....
40 5AK4 ic50 = 59.2 uM GVG C10 H10 N2 Cc1c(c[nH]....
41 5ALL ic50 = 2.678 uM II6 C9 H19 N O C[C@@H]1C[....
42 3WK6 ic50 = 6.3 uM S0B C12 H16 N2 S C[C@@H]1CN....
43 5AKX - 8NY C7 H5 I N2 c1cc2c(cc1....
44 5AI0 ic50 = 206.4 uM JF6 C8 H7 N3 O c1ccc(cc1)....
45 5ALN ic50 = 0.267 uM 5ZM C16 H14 F N O CC1(c2cc(c....
46 5ALZ ic50 = 0.006 uM XQ9 C17 H29 N3 O3 S CS(=O)(=O)....
47 5AKE ic50 = 0.015 uM 6N0 C18 H16 F2 N2 O3 S c1ccc2c(c1....
48 1ZD3 ic50 > 500 uM NC4 C11 H20 N2 O3 C1CCC(CC1)....
49 5AI9 ic50 = 0.244 uM K78 C20 H26 Br N O CC(C)(C)c1....
50 5ALK ic50 = 0.252 uM WMR C15 H22 N4 S CCCCc1c2c(....
51 4Y2T ic50 = 150 uM 49Q C16 H18 O2 c1ccc(cc1)....
52 5ALE ic50 = 1.132 uM ONR C9 H6 Cl N O2 c1cc(c(cc1....
53 5AM0 ic50 = 1.32 uM LWS C15 H15 F N2 O CC1(c2cc(c....
54 5AM4 ic50 = 0.113 uM MVJ C18 H23 N O2 c1cc2c(cc1....
55 4Y2J ic50 = 800 uM 49G C13 H17 N3 Cn1ccc(n1)....
56 4Y2X ic50 = 0.51 uM 4A0 C19 H27 N O c1ccc(c(c1....
57 5AM1 ic50 = 0.003 uM I5T C23 H24 N2 O3 c1ccc(cc1)....
58 5AK6 ic50 = 326.4 uM YPN C7 H8 Cl N O S c1cc(ncc1C....
59 5AI5 ic50 = 0.093 uM BSU C13 H12 N2 O c1ccc(cc1)....
60 3WK4 ic50 = 7.4 uM S0A C12 H16 N2 O C[C@H](C1C....
61 3WKC ic50 = 195 uM S0J C14 H19 N3 O S Cc1cc(c(n1....
62 5AKL ic50 < 0.086 uM 6N8 C20 H20 N2 O c1ccc(cc1)....
63 5ALD ic50 = 1.08 uM FCW C14 H17 N O c1cc2c(cc1....
64 5AKY - 6NJ C15 H14 N2 c1ccc(cc1)....
65 5ALU ic50 = 0.022 uM HD2 C24 H34 N4 O3 c1c(c(nc(n....
66 5ALF ic50 = 0.204 uM OE1 C19 H23 N3 O2 S CCCN(CCC)S....
67 3WKB ic50 = 61 uM S0I C15 H14 N2 O c1ccc(cc1)....
68 4Y2R - 49O C10 H12 N4 c1cc(c(nc1....
69 3WK7 ic50 = 127 uM S0D C11 H10 N4 Cn1cc(cn1)....
70 5ALM ic50 = 0.294 uM 7GM C16 H23 N O S C[C@]1(CCN....
71 5AI6 ic50 = 40.19 uM 4XH C9 H6 Br N c1cc2c(ccc....
72 3ANT ic50 = 8.5 nM S82 C20 H26 N4 O2 CC(C)c1nc(....
73 6YL4 ic50 = 0.007 uM OWW C28 H26 F3 N3 O4 C[C@H](C#C....
74 4JNC ic50 = 3 nM 1LF C19 H23 F3 N6 O Cc1nc(nc(n....
75 6I5G Ki = 8.56 uM PTG C20 H28 O3 CCCCCC=CC=....
76 6FR2 ic50 = 4.99 nM E3N C21 H30 F3 N3 O5 S CC(C)S(=O)....
77 4X6X ic50 = 2.3 nM S74 C30 H32 N2 O4 c1ccc(cc1)....
78 4X6Y - S94 C21 H24 N2 O2 c1ccc(cc1)....
79 3ANS ic50 = 565 nM S38 C17 H14 N2 O c1ccc(cc1)....
80 6HGV ic50 = 2.8 uM G3Q C20 H33 N3 O3 CC(C)(C)NC....
81 6HGX ic50 = 0.077 uM G3T C22 H35 N3 O3 CC(C)(C)N1....
82 4O08 - PO6 C8 H9 N O2 c1ccc(cc1)....
83 2CJP Ki = 0.8 mM VPR C8 H17 N O CCCC(CCC)C....
84 6N3K ic50 = 29 nM K9V C23 H28 F2 N2 O2 c1ccc(cc1)....
85 6N3Z ic50 = 259.3 nM KC4 C22 H24 F3 N3 O4 CNC(=O)c1c....
86 6N5H ic50 = 357.9 nM AUB C24 H32 N2 O4 c1cc(ccc1C....
87 6N5F ic50 = 138.8 nM KJ1 C17 H34 N2 O2 CCCCCCCCC(....
88 5NG7 - SER C3 H7 N O3 C([C@@H](C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: JF6; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 JF6 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: JF6; Similar ligands found: 564
No: Ligand Similarity coefficient
1 GVG 0.9999
2 RUY 0.9924
3 NCT 0.9903
4 BNL 0.9833
5 1XA 0.9795
6 A9P 0.9775
7 TT4 0.9765
8 HNH 0.9730
9 173 0.9681
10 1WC 0.9680
11 JRB 0.9673
12 PIY 0.9634
13 8OZ 0.9623
14 HNL 0.9614
15 PIM 0.9606
16 KTJ 0.9602
17 1Z6 0.9596
18 7VP 0.9590
19 SV4 0.9577
20 2F6 0.9573
21 L13 0.9553
22 0BP 0.9552
23 XDK 0.9547
24 AOT 0.9545
25 RMN 0.9543
26 CH9 0.9542
27 HX4 0.9541
28 GRO 0.9534
29 52C 0.9533
30 HNK 0.9522
31 MPK 0.9514
32 J9Q 0.9507
33 M3H 0.9506
34 MSR 0.9502
35 46P 0.9493
36 N2Z 0.9484
37 1A7 0.9480
38 BCK 0.9473
39 A29 0.9473
40 97T 0.9453
41 SQ7 0.9447
42 CPZ 0.9445
43 50C 0.9441
44 A9O 0.9436
45 ISZ 0.9421
46 HHH 0.9411
47 DC5 0.9398
48 R20 0.9396
49 92K 0.9393
50 SQ4 0.9390
51 HIS 0.9380
52 CK2 0.9372
53 A5E 0.9365
54 B2Y 0.9364
55 23J 0.9363
56 SNU 0.9331
57 R2P 0.9327
58 TZF 0.9326
59 K7M 0.9323
60 SMN 0.9323
61 F69 0.9320
62 PH3 0.9317
63 BPY 0.9315
64 49O 0.9315
65 DPN 0.9312
66 B40 0.9311
67 HQJ 0.9309
68 C1M 0.9306
69 4LV 0.9304
70 SHI 0.9304
71 9RW 0.9291
72 1L5 0.9277
73 4PN 0.9272
74 DYT 0.9270
75 7Q1 0.9267
76 S2P 0.9265
77 4LW 0.9256
78 CK1 0.9255
79 HJH 0.9254
80 HDH 0.9253
81 HF2 0.9252
82 M45 0.9246
83 SAF 0.9246
84 AMQ 0.9237
85 TIH 0.9237
86 ALA ALA 0.9234
87 6TZ 0.9233
88 FEH 0.9225
89 791 0.9224
90 I1E 0.9223
91 HFA 0.9217
92 2AL 0.9213
93 PHU 0.9210
94 MOK 0.9198
95 OGA 0.9198
96 NFA 0.9191
97 BP3 0.9190
98 PHE 0.9190
99 N3W 0.9185
100 7QS 0.9184
101 B3U 0.9182
102 OTR 0.9180
103 APG 0.9172
104 TYE 0.9170
105 Z5P 0.9166
106 FHC 0.9166
107 AKG 0.9164
108 36Y 0.9158
109 HC4 0.9154
110 L99 0.9153
111 J9N 0.9147
112 ONR 0.9142
113 DHI 0.9140
114 FBM 0.9139
115 HIC 0.9139
116 M1Z 0.9137
117 BHO 0.9134
118 DIR 0.9133
119 5VL 0.9132
120 M6H 0.9130
121 GJZ 0.9127
122 PJW 0.9125
123 PAC 0.9122
124 PZI 0.9112
125 PPY 0.9112
126 MXN 0.9108
127 0F9 0.9106
128 NIZ 0.9104
129 K34 0.9101
130 QY9 0.9094
131 F9P 0.9091
132 BZE 0.9087
133 M3E 0.9087
134 QUS 0.9086
135 A3M 0.9086
136 61M 0.9085
137 GBN 0.9082
138 9ON 0.9081
139 5QY 0.9079
140 7N0 0.9077
141 6J9 0.9077
142 S2G 0.9076
143 KTA 0.9065
144 92G 0.9065
145 LFC 0.9063
146 T2D 0.9063
147 L5V 0.9057
148 9RH 0.9050
149 LNR 0.9045
150 K80 0.9043
151 CFI 0.9042
152 BPS 0.9037
153 256 0.9036
154 ENO 0.9034
155 0NX 0.9034
156 HL4 0.9032
157 GLN 0.9032
158 TYL 0.9030
159 FK8 0.9030
160 URS 0.9028
161 4NC 0.9027
162 HPS 0.9026
163 1Z8 0.9025
164 A09 0.9024
165 KDG 0.9021
166 069 0.9020
167 PO6 0.9019
168 2IT 0.9019
169 6HX 0.9017
170 GLU 0.9015
171 1FF 0.9015
172 GGL 0.9015
173 I4B 0.9013
174 6XI 0.9011
175 ICB 0.9006
176 M4T 0.9006
177 X48 0.9005
178 DAL DAL 0.9005
179 QMP 0.9001
180 0A9 0.9001
181 F4K 0.9000
182 J9T 0.8999
183 TZM 0.8998
184 DHB 0.8998
185 3CR 0.8997
186 AEG 0.8994
187 AVI 0.8989
188 DHY 0.8989
189 AX3 0.8987
190 5NI 0.8986
191 3QM 0.8983
192 3C4 0.8981
193 MPV 0.8981
194 ONL 0.8981
195 GOJ 0.8981
196 SYM 0.8980
197 F4E 0.8980
198 6FZ 0.8977
199 RAT 0.8972
200 FA1 0.8972
201 CXP 0.8971
202 F16 0.8971
203 JZA 0.8971
204 HL5 0.8970
205 W29 0.8970
206 B4O 0.8968
207 6NT 0.8966
208 MMS 0.8965
209 RNT 0.8961
210 2HG 0.8961
211 IWT 0.8961
212 3NY 0.8961
213 NDH 0.8960
214 2HC 0.8959
215 N8Z 0.8959
216 PTU 0.8959
217 SHA 0.8958
218 KJM 0.8955
219 FMQ 0.8954
220 R9S 0.8952
221 3AL 0.8952
222 QBS 0.8952
223 4P5 0.8949
224 FBJ 0.8947
225 MNN 0.8947
226 ESP 0.8945
227 NPO 0.8945
228 FA3 0.8945
229 DGN 0.8944
230 BRH 0.8944
231 ODO 0.8944
232 WOE 0.8940
233 56D 0.8935
234 7MU 0.8935
235 UN1 0.8934
236 BP6 0.8930
237 DHK 0.8929
238 HHI 0.8928
239 EN1 0.8925
240 GCO 0.8923
241 DE3 0.8923
242 1F1 0.8922
243 Q02 0.8920
244 1DJ 0.8920
245 OMD 0.8919
246 VXX 0.8918
247 MUC 0.8916
248 SD4 0.8915
249 0HN 0.8913
250 2ZM 0.8913
251 2B4 0.8912
252 PMF 0.8912
253 FTV 0.8910
254 8WO 0.8910
255 HSO 0.8909
256 BZ2 0.8908
257 CLU 0.8908
258 2FT 0.8907
259 DE5 0.8905
260 4ZA 0.8903
261 DHZ 0.8902
262 GZQ 0.8902
263 PRZ 0.8901
264 258 0.8900
265 OOG 0.8896
266 BP7 0.8894
267 C53 0.8892
268 DGL 0.8890
269 4VY 0.8889
270 TYR 0.8887
271 E0O 0.8886
272 6NI 0.8885
273 DTY 0.8883
274 1BN 0.8882
275 YZM 0.8879
276 PRA 0.8876
277 DQA 0.8876
278 TZL 0.8875
279 URO 0.8875
280 P7Y 0.8874
281 EDR 0.8874
282 KYN 0.8874
283 3A9 0.8868
284 ASC 0.8867
285 4WL 0.8867
286 4HP 0.8864
287 4JT 0.8861
288 SPA 0.8860
289 ABI 0.8858
290 TLA 0.8856
291 2UB 0.8853
292 INO 0.8850
293 HBD 0.8850
294 7UZ 0.8847
295 MLT 0.8847
296 0HO 0.8847
297 ESI 0.8846
298 XRS 0.8844
299 1VK 0.8844
300 ASP 0.8844
301 FCR 0.8842
302 3YP 0.8841
303 PHB 0.8840
304 LT8 0.8838
305 4V2 0.8836
306 8GL 0.8833
307 T9G 0.8833
308 CS2 0.8831
309 8WT 0.8830
310 EXD 0.8828
311 4BF 0.8827
312 GZ2 0.8826
313 2BX 0.8826
314 LYS 0.8825
315 DCZ 0.8824
316 SYC 0.8824
317 SOR 0.8822
318 3AB 0.8820
319 4FH 0.8819
320 THU 0.8819
321 BNF 0.8817
322 B2T 0.8815
323 GDE 0.8815
324 36E 0.8815
325 B85 0.8812
326 X0V 0.8810
327 SKM 0.8807
328 AVJ 0.8806
329 6ZX 0.8804
330 6HO 0.8802
331 45L 0.8801
332 XIY 0.8801
333 PFF 0.8800
334 263 0.8799
335 DDU 0.8799
336 9UL 0.8798
337 TCA 0.8797
338 ESX 0.8796
339 1Y6 0.8795
340 DAH 0.8794
341 0JD 0.8791
342 2HO 0.8790
343 TGX 0.8787
344 Q03 0.8785
345 DHS 0.8784
346 ZBT 0.8783
347 3PG 0.8782
348 BNS 0.8782
349 TPA 0.8781
350 AL0 0.8779
351 MTL 0.8779
352 PBA 0.8777
353 2JM 0.8776
354 CTL 0.8776
355 Q06 0.8776
356 FBS 0.8774
357 4J8 0.8774
358 G8M 0.8773
359 9FL 0.8773
360 B62 0.8771
361 DUR 0.8768
362 MYJ 0.8767
363 OK7 0.8765
364 CXF 0.8764
365 M5E 0.8763
366 P9P 0.8761
367 BAM 0.8758
368 EKZ 0.8756
369 41K 0.8755
370 CFA 0.8754
371 ISA 0.8751
372 HDL 0.8750
373 HCI 0.8750
374 2PG 0.8750
375 MEQ 0.8749
376 4SX 0.8748
377 GWM 0.8747
378 E35 0.8747
379 SAN 0.8747
380 LMR 0.8746
381 IFP 0.8745
382 PKU 0.8744
383 264 0.8742
384 RJY 0.8741
385 L22 0.8741
386 D1X 0.8740
387 TSU 0.8740
388 61O 0.8740
389 MES 0.8740
390 GUA 0.8738
391 54E 0.8736
392 EGR 0.8731
393 C82 0.8730
394 B09 0.8727
395 9W5 0.8725
396 OQC 0.8723
397 KTW 0.8722
398 NYL 0.8722
399 BTM 0.8721
400 8NX 0.8721
401 4FA 0.8720
402 3VW 0.8717
403 AMS 0.8717
404 NCA 0.8715
405 P72 0.8714
406 URC 0.8714
407 S2T 0.8713
408 BEN 0.8713
409 SEP 0.8712
410 HG3 0.8710
411 977 0.8710
412 JDN 0.8710
413 4XV 0.8709
414 FB2 0.8709
415 2FY 0.8708
416 1M2 0.8707
417 M6W 0.8707
418 8U3 0.8706
419 93K 0.8706
420 ZXD 0.8705
421 HPP 0.8704
422 XIZ 0.8704
423 GLO 0.8703
424 MR1 0.8700
425 ZYR 0.8699
426 BCU 0.8699
427 TB8 0.8698
428 9ZE 0.8696
429 LJ3 0.8696
430 ALE 0.8695
431 FF3 0.8694
432 HA5 0.8694
433 PAB 0.8693
434 152 0.8692
435 KDF 0.8690
436 UFV 0.8688
437 BEZ 0.8687
438 PEP 0.8686
439 2BG 0.8683
440 JLZ 0.8683
441 PBZ 0.8681
442 TAG 0.8681
443 C0H 0.8679
444 FP1 0.8678
445 PMB 0.8677
446 0W1 0.8677
447 VGL 0.8676
448 XRX 0.8676
449 4JQ 0.8674
450 NNO 0.8673
451 GTR 0.8672
452 M58 0.8672
453 X6P 0.8671
454 NIO 0.8671
455 4MA 0.8671
456 4ME 0.8668
457 LDP 0.8667
458 SS2 0.8667
459 FBW 0.8667
460 1IT 0.8666
461 DS0 0.8664
462 PEA 0.8664
463 AHN 0.8662
464 9CA 0.8662
465 3HB 0.8661
466 3PF 0.8661
467 SW7 0.8661
468 N9J 0.8660
469 R9J 0.8659
470 AM1 0.8656
471 I3E 0.8655
472 49N 0.8654
473 AAS 0.8653
474 OKG 0.8652
475 SQV 0.8649
476 HWD 0.8648
477 EOL 0.8648
478 SDD 0.8647
479 9SE 0.8646
480 OHP 0.8645
481 S8V 0.8644
482 D48 0.8644
483 2O6 0.8644
484 PJL 0.8644
485 SOL 0.8643
486 6W6 0.8643
487 COI 0.8643
488 A7K 0.8641
489 GAB 0.8640
490 49F 0.8640
491 5XB 0.8640
492 CTS 0.8639
493 54D 0.8638
494 BQ5 0.8637
495 9FH 0.8636
496 SC2 0.8635
497 CTN 0.8633
498 2HU 0.8631
499 60Q 0.8631
500 ADA 0.8631
501 G3E 0.8630
502 51R 0.8630
503 OAA 0.8629
504 4CS 0.8628
505 293 0.8627
506 E4P 0.8626
507 GP9 0.8623
508 SOV 0.8620
509 FUD 0.8615
510 9X5 0.8615
511 4A3 0.8613
512 7ZL 0.8613
513 NTN 0.8612
514 DHC 0.8612
515 JND 0.8610
516 9FG 0.8609
517 YRL 0.8606
518 89J 0.8605
519 15N 0.8605
520 EQW 0.8604
521 HA7 0.8604
522 Q88 0.8602
523 TAR 0.8596
524 A4T 0.8595
525 DNB 0.8592
526 URI 0.8591
527 BEA 0.8590
528 ASN 0.8588
529 4XS 0.8586
530 COU 0.8584
531 8ZE 0.8580
532 JAW 0.8576
533 3QO 0.8576
534 GAL 0.8575
535 2D8 0.8573
536 NVU 0.8572
537 A13 0.8571
538 JG8 0.8570
539 BZ3 0.8570
540 EVF 0.8569
541 MAJ 0.8568
542 AEF 0.8567
543 0W8 0.8567
544 6DP 0.8567
545 8TX 0.8565
546 SN4 0.8564
547 AC6 0.8559
548 XCZ 0.8559
549 FHB 0.8558
550 XX2 0.8557
551 CIT 0.8557
552 7R4 0.8551
553 13P 0.8547
554 GLY GLY 0.8546
555 9R5 0.8545
556 M1Q 0.8540
557 AP4 0.8535
558 HY1 0.8531
559 2KU 0.8530
560 EV0 0.8528
561 GVY 0.8528
562 5OB 0.8524
563 MAH 0.8523
564 ORN 0.8519
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AM1; Ligand: I5T; 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: 5am1.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5AM1; Ligand: I5T; 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: 5am1.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
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