Receptor
PDB id Resolution Class Description Source Keywords
3WK9 2.2 Å EC: 3.3.2.10 CRYSTAL STRUCTURE OF SOLUBLE EPOXIDE HYDROLASE IN COMPLEX WI FRAGMENT INHIBITOR HOMO SAPIENS HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO BINDING OF INHIBITORS TO S EPOXIDE HYDROLASE GAINED BY FRAGMENT SCREENING AND CRYSTALLOGRAPHY BIOORG.MED.CHEM. 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:602;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
MG A:601;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
S0F A:603;
 Valid;
 none;
 ic50 = 70 uM
269.161 C10 H9 Br N2 S c1cc(...
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: S0F; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 S0F 1 1
2 LL2 0.590909 0.878788
Similar Ligands (3D)
Ligand no: 1; Ligand: S0F; Similar ligands found: 325
No: Ligand Similarity coefficient
1 YIE 0.9605
2 4FP 0.9603
3 HX8 0.9560
4 N2Y 0.9559
5 A7Q 0.9540
6 HXY 0.9536
7 A8K 0.9532
8 C6Z 0.9492
9 C82 0.9491
10 DCN 0.9475
11 ERZ 0.9469
12 3W1 0.9444
13 22F 0.9432
14 8OB 0.9432
15 CH8 0.9424
16 9VQ 0.9423
17 TPM 0.9417
18 8OE 0.9406
19 3QO 0.9393
20 0OY 0.9389
21 J4K 0.9386
22 EQW 0.9373
23 MJ5 0.9372
24 DBE 0.9369
25 FPL 0.9364
26 TCL 0.9357
27 H48 0.9344
28 11X 0.9335
29 4EU 0.9324
30 2UB 0.9323
31 0OL 0.9295
32 S46 0.9280
33 9JH 0.9278
34 3VW 0.9276
35 FB4 0.9274
36 GNW 0.9258
37 G8V 0.9258
38 BZQ 0.9257
39 TYR 0.9256
40 848 0.9255
41 YIH 0.9249
42 5O5 0.9249
43 N9J 0.9233
44 TCC 0.9230
45 6J5 0.9220
46 1BN 0.9216
47 PPT 0.9215
48 OJD 0.9200
49 AHC 0.9198
50 SOJ 0.9185
51 CUQ 0.9174
52 E9P 0.9173
53 BVS 0.9171
54 M6H 0.9168
55 27M 0.9164
56 9AG 0.9163
57 M2E 0.9158
58 ENO 0.9155
59 CUT 0.9153
60 27K 0.9144
61 XI7 0.9144
62 4MP 0.9139
63 3VR 0.9135
64 C0H 0.9133
65 FT1 0.9128
66 7VY 0.9122
67 F90 0.9119
68 A6H 0.9114
69 6C5 0.9112
70 FT2 0.9110
71 SX2 0.9107
72 3IP 0.9106
73 PHI 0.9103
74 4BF 0.9100
75 GJG 0.9097
76 7R4 0.9095
77 LVD 0.9093
78 2OH 0.9088
79 B41 0.9085
80 5PV 0.9079
81 LVP 0.9079
82 FT3 0.9078
83 EXG 0.9075
84 M5E 0.9072
85 D1Y 0.9071
86 Z70 0.9066
87 ENG 0.9063
88 LJ4 0.9059
89 5R8 0.9057
90 54F 0.9048
91 TYE 0.9039
92 GZ2 0.9038
93 PPY 0.9037
94 QTV 0.9033
95 HLP 0.9032
96 PV4 0.9029
97 56D 0.9029
98 6C9 0.9024
99 DTY 0.9021
100 CUH 0.9021
101 PFF 0.9020
102 9W5 0.9019
103 W1G 0.9018
104 KYN 0.9016
105 4YZ 0.9003
106 DHC 0.9003
107 P93 0.9001
108 TZM 0.9001
109 36M 0.9001
110 WCU 0.8996
111 DAH 0.8990
112 JF5 0.8984
113 TOH 0.8982
114 4BX 0.8982
115 FMQ 0.8979
116 1YO 0.8979
117 JGY 0.8977
118 4CF 0.8977
119 YPN 0.8976
120 3TC 0.8972
121 EQA 0.8971
122 1PS 0.8971
123 3IL 0.8967
124 YIP 0.8966
125 GGB 0.8960
126 4JK 0.8958
127 ZZU 0.8953
128 BPW 0.8953
129 KPV 0.8948
130 I2E 0.8943
131 9VZ 0.8942
132 1OH 0.8940
133 YOF 0.8940
134 OA1 0.8940
135 3H2 0.8939
136 YUG 0.8937
137 YZM 0.8936
138 HCI 0.8935
139 BGK 0.8935
140 HAR 0.8932
141 TYC 0.8931
142 2GA 0.8931
143 NFA 0.8930
144 TRP 0.8927
145 ISA 0.8927
146 FT6 0.8927
147 0K7 0.8925
148 NNH 0.8923
149 BSA 0.8923
150 P2L 0.8922
151 PUE 0.8912
152 JFS 0.8910
153 VIB 0.8908
154 OOG 0.8907
155 ITW 0.8898
156 MMS 0.8897
157 BZM 0.8890
158 AZY 0.8889
159 92G 0.8888
160 6ZX 0.8886
161 AX4 0.8885
162 PYU 0.8883
163 RV1 0.8883
164 JA3 0.8881
165 MP5 0.8880
166 GLR 0.8874
167 F63 0.8871
168 PQT 0.8870
169 TQL 0.8864
170 DA2 0.8863
171 NFZ 0.8862
172 LTN 0.8861
173 NK5 0.8861
174 0OO 0.8856
175 2J5 0.8855
176 69K 0.8853
177 G14 0.8852
178 S1D 0.8850
179 XIF XYP 0.8849
180 6HO 0.8847
181 IAR 0.8847
182 ARG 0.8847
183 HFA 0.8846
184 1HR 0.8845
185 1KN 0.8843
186 PH3 0.8841
187 3KJ 0.8837
188 DAR 0.8836
189 PLP 0.8833
190 ILO 0.8833
191 IYR 0.8830
192 JSX 0.8827
193 A18 0.8826
194 ZZA 0.8826
195 AVA 0.8824
196 2JX 0.8820
197 CLU 0.8819
198 RQD 0.8819
199 J47 0.8816
200 5TO 0.8814
201 D4G 0.8810
202 WT2 0.8810
203 VBC 0.8810
204 T03 0.8810
205 0QW 0.8809
206 F06 0.8809
207 DTR 0.8806
208 PRO GLY 0.8799
209 MD6 0.8797
210 BPY 0.8792
211 GVQ 0.8792
212 CW6 0.8791
213 4TB 0.8790
214 FCD 0.8789
215 SFY 0.8789
216 KUP 0.8789
217 QH3 0.8789
218 S7G 0.8788
219 QME 0.8786
220 EGV 0.8783
221 68B 0.8781
222 AWE 0.8778
223 PHE 0.8778
224 K80 0.8776
225 SB7 0.8775
226 9J6 0.8775
227 FZ3 0.8775
228 5NR 0.8769
229 DPN 0.8763
230 0OM 0.8762
231 B5A 0.8760
232 FCW 0.8760
233 08D 0.8758
234 7ZL 0.8758
235 SLY 0.8754
236 9PL 0.8753
237 LTT 0.8747
238 URI 0.8747
239 7O4 0.8744
240 50Q 0.8743
241 EYY 0.8737
242 RLG 0.8733
243 4WF 0.8732
244 VJP 0.8729
245 Y4L 0.8728
246 ALE 0.8726
247 PQV 0.8723
248 5O6 0.8718
249 AHN 0.8718
250 NAL 0.8716
251 EUH 0.8716
252 AUV 0.8711
253 CFA 0.8711
254 R9J 0.8711
255 IOP 0.8706
256 PLR 0.8704
257 TI7 0.8702
258 TB8 0.8696
259 AHL 0.8696
260 X6P 0.8691
261 Q9P 0.8690
262 0NX 0.8686
263 XDK 0.8684
264 XYP XIF 0.8684
265 DCZ 0.8682
266 J1K 0.8681
267 HO6 0.8680
268 EPE 0.8679
269 4AF 0.8677
270 CTE 0.8676
271 JD7 0.8675
272 3XH 0.8675
273 AMR 0.8674
274 657 0.8674
275 AOT 0.8669
276 YTZ 0.8667
277 CBE 0.8666
278 JVD 0.8666
279 7Y3 0.8665
280 HIC 0.8657
281 F91 0.8657
282 E1P 0.8652
283 HMZ 0.8647
284 A4V 0.8646
285 5RP 0.8640
286 0ON 0.8639
287 9FH 0.8638
288 A3M 0.8628
289 HA6 0.8619
290 16Z 0.8618
291 GXD 0.8617
292 LR2 0.8614
293 50C 0.8610
294 IPO 0.8608
295 HHV 0.8608
296 8CV 0.8607
297 WVV 0.8604
298 DP4 0.8602
299 0D1 0.8600
300 RPN 0.8599
301 BDJ 0.8586
302 YI6 0.8584
303 NFM 0.8584
304 JPB 0.8583
305 EAT 0.8575
306 795 0.8574
307 SZ7 0.8573
308 CIR 0.8572
309 536 0.8570
310 5KJ 0.8570
311 RK4 0.8570
312 P58 0.8568
313 7QS 0.8568
314 9JT 0.8567
315 PW1 0.8559
316 4HP 0.8559
317 C0W 0.8559
318 B40 0.8558
319 78U 0.8552
320 CC5 0.8544
321 5H6 0.8535
322 6SY 0.8524
323 SJR 0.8521
324 B15 0.8511
325 1L5 0.8509
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
APoc FAQ
Feedback