Receptor
PDB id Resolution Class Description Source Keywords
3WKA 2.01 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
S0G A:603;
Valid;
none;
ic50 = 29 uM
224.26 C10 H16 N4 O2 CN1C(...
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...
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: S0G; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 S0G 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: S0G; Similar ligands found: 460
No: Ligand Similarity coefficient
1 22L 0.9615
2 CP7 0.9586
3 KF5 0.9514
4 BPY 0.9498
5 MIL 0.9469
6 DC5 0.9430
7 AU8 0.9408
8 NAG 0.9399
9 CP6 0.9394
10 54X 0.9365
11 NDG 0.9357
12 KP2 0.9354
13 C2M 0.9340
14 0OK 0.9339
15 CC5 0.9337
16 1CY 0.9332
17 B4O 0.9319
18 977 0.9307
19 9H2 0.9294
20 BP3 0.9293
21 42R 0.9282
22 XFE 0.9279
23 363 0.9266
24 B2Y 0.9246
25 BY5 0.9244
26 GDL 0.9243
27 89J 0.9236
28 GFE 0.9234
29 EV2 0.9233
30 92O 0.9229
31 SV4 0.9228
32 9FH 0.9227
33 6HX 0.9224
34 3Y7 0.9222
35 X48 0.9210
36 LP8 0.9188
37 BP6 0.9177
38 JO5 0.9176
39 YX1 0.9173
40 STZ 0.9173
41 54E 0.9172
42 FWD 0.9168
43 F5C 0.9161
44 S3C 0.9160
45 ADN 0.9143
46 AMR 0.9142
47 KWB 0.9141
48 EF2 0.9141
49 7MX 0.9139
50 CWD 0.9138
51 2CZ 0.9136
52 BGN 0.9135
53 61O 0.9131
54 IAC 0.9128
55 CUT 0.9122
56 CUH 0.9120
57 PZ8 0.9117
58 DAH 0.9115
59 5AD 0.9114
60 APS 0.9111
61 LOG 0.9110
62 7AP 0.9108
63 4AB 0.9106
64 6J9 0.9106
65 F5F 0.9105
66 PW1 0.9099
67 BWD 0.9099
68 BIO 0.9098
69 SQP 0.9095
70 CTE 0.9093
71 MAG 0.9092
72 CGW 0.9090
73 H2B 0.9089
74 HBI 0.9089
75 0J4 0.9088
76 6EL 0.9081
77 NYJ 0.9077
78 OX2 0.9074
79 78U 0.9072
80 MPK 0.9071
81 LNR 0.9065
82 RVE 0.9064
83 MMS 0.9064
84 CPW 0.9063
85 JRB 0.9063
86 2JX 0.9061
87 IWD 0.9058
88 N1E 0.9057
89 A4N 0.9057
90 Y0V 0.9054
91 H7S 0.9051
92 MQG 0.9049
93 0FK 0.9048
94 A4T 0.9043
95 C93 0.9042
96 PVQ 0.9036
97 GF4 0.9036
98 15N 0.9036
99 H75 0.9033
100 I4D 0.9032
101 6HP 0.9031
102 BHS 0.9028
103 OUB 0.9023
104 PVK 0.9023
105 TRP 0.9022
106 1FF 0.9022
107 NOK 0.9012
108 54F 0.9006
109 GJP 0.9005
110 M4B 0.9004
111 68A 0.9000
112 BNX 0.9000
113 QZ8 0.8997
114 OA4 0.8996
115 X0T 0.8994
116 JTH 0.8991
117 4RU 0.8991
118 505 0.8991
119 3VW 0.8989
120 B52 0.8989
121 MEX 0.8986
122 Y70 0.8985
123 3WJ 0.8982
124 3D1 0.8977
125 JAK 0.8974
126 A3Q 0.8973
127 SNG 0.8971
128 AWE 0.8970
129 ARP 0.8969
130 H4B 0.8968
131 2P3 0.8967
132 9GP 0.8967
133 NGA 0.8967
134 4GP 0.8966
135 0GA 0.8965
136 CLU 0.8962
137 THM 0.8961
138 0OL 0.8956
139 QME 0.8956
140 M5E 0.8956
141 TR4 0.8955
142 27B 0.8954
143 XYP XIF 0.8952
144 0OY 0.8952
145 JYT 0.8952
146 XIF XYP 0.8952
147 FF2 0.8950
148 L13 0.8949
149 X04 0.8948
150 PMP 0.8945
151 PLP PMP 0.8945
152 L3L 0.8942
153 5I5 0.8942
154 DTR 0.8942
155 5UD 0.8936
156 4MP 0.8926
157 N3W 0.8924
158 CR1 0.8923
159 MJ5 0.8923
160 TC8 0.8920
161 9KZ 0.8920
162 FPL 0.8920
163 8MP 0.8917
164 96R 0.8917
165 FMQ 0.8911
166 8GK 0.8909
167 3TC 0.8906
168 6NZ 0.8905
169 49O 0.8904
170 IOS 0.8902
171 NBG 0.8901
172 ALE 0.8897
173 KMY 0.8896
174 DCZ 0.8895
175 5NS 0.8895
176 NTF 0.8894
177 JXK 0.8894
178 PLP 0.8894
179 CH8 0.8892
180 AOJ 0.8891
181 16Z 0.8890
182 92P 0.8882
183 GNM 0.8879
184 TCL 0.8877
185 3L1 0.8876
186 4R1 0.8875
187 1BW 0.8875
188 OQC 0.8874
189 61M 0.8873
190 BZQ 0.8870
191 GC2 0.8869
192 3QI 0.8867
193 KGK 0.8860
194 M2E 0.8859
195 AVA 0.8856
196 MQB 0.8854
197 38B 0.8853
198 CJB 0.8851
199 AUT 0.8851
200 BA5 0.8851
201 DBS 0.8850
202 A2G 0.8850
203 FCW 0.8850
204 96Z 0.8849
205 JOB 0.8849
206 5F1 0.8848
207 5NE 0.8848
208 428 0.8846
209 3AD 0.8845
210 2KU 0.8840
211 BM3 0.8837
212 DKZ 0.8835
213 MDR 0.8834
214 HNH 0.8834
215 KYN 0.8833
216 ARJ 0.8833
217 A4D 0.8832
218 1A5 0.8830
219 BNL 0.8829
220 2LT 0.8828
221 PXP 0.8827
222 HNL 0.8826
223 HNK 0.8826
224 3IL 0.8825
225 K3Q 0.8824
226 AUV 0.8823
227 PH2 0.8823
228 LVY 0.8822
229 L7T 0.8822
230 F4U 0.8819
231 YO5 0.8819
232 LIP 0.8818
233 SKF 0.8818
234 TCC 0.8817
235 5CD 0.8815
236 TI7 0.8814
237 QMS 0.8814
238 C1M 0.8811
239 CFA 0.8808
240 DKX 0.8806
241 GF1 0.8806
242 K80 0.8805
243 1DA 0.8802
244 S8A 0.8802
245 W81 0.8801
246 IPD 0.8800
247 G6P 0.8798
248 LTN 0.8798
249 G1P 0.8797
250 NIY 0.8796
251 NOC 0.8796
252 50C 0.8795
253 BG6 0.8794
254 EGR 0.8794
255 NLA 0.8794
256 LZ2 0.8794
257 1U7 0.8793
258 XYP XDN 0.8792
259 IOP 0.8792
260 46M 0.8792
261 CHQ 0.8791
262 5WU 0.8791
263 7QV 0.8790
264 XDN XYP 0.8789
265 AED 0.8784
266 2K8 0.8782
267 CPZ 0.8781
268 PYU 0.8780
269 6VD 0.8779
270 JUO 0.8778
271 MAJ 0.8775
272 0OO 0.8774
273 091 0.8773
274 I5A 0.8772
275 S7B 0.8771
276 A4Q 0.8771
277 X6P 0.8771
278 ZON 0.8770
279 57O 0.8770
280 0DN 0.8768
281 J27 0.8767
282 9BF 0.8767
283 5N5 0.8766
284 IBM 0.8766
285 T2D 0.8765
286 JFS 0.8764
287 DHC 0.8764
288 RUG 0.8763
289 XYP XYP 0.8762
290 HKD 0.8761
291 BPS 0.8760
292 2O6 0.8755
293 7R7 0.8755
294 N2M 0.8754
295 CTN 0.8754
296 EXD 0.8752
297 A5P 0.8751
298 TZM 0.8749
299 5FD 0.8748
300 GLP 0.8747
301 5BT 0.8746
302 SYE 0.8746
303 GRX 0.8746
304 ALX 0.8746
305 NOS 0.8744
306 TBN 0.8744
307 A9K 0.8740
308 TMC 0.8739
309 E7S 0.8737
310 B86 0.8737
311 8NX 0.8737
312 A7K 0.8737
313 MFZ 0.8736
314 F1X 0.8736
315 F4E 0.8736
316 64I 0.8735
317 XDL XYP 0.8733
318 0Q2 0.8733
319 NPL 0.8731
320 6J5 0.8728
321 TGW 0.8728
322 HPR 0.8728
323 2F8 0.8727
324 DNB 0.8726
325 FMB 0.8726
326 3N1 0.8725
327 67Y 0.8724
328 BCK 0.8724
329 EQW 0.8722
330 5B2 0.8721
331 BNT 0.8721
332 GZQ 0.8719
333 JXW 0.8717
334 PFF 0.8717
335 BBK 0.8717
336 AD3 0.8715
337 MUR 0.8715
338 CDY 0.8714
339 3C4 0.8714
340 6DP 0.8713
341 LLT 0.8710
342 NVU 0.8705
343 JY2 0.8704
344 P0P 0.8703
345 AC2 0.8703
346 STT 0.8703
347 M3Q 0.8703
348 2FY 0.8703
349 56N 0.8698
350 URI 0.8697
351 FER 0.8696
352 A9O 0.8696
353 5OF 0.8696
354 UQ1 0.8695
355 HX8 0.8694
356 AHU 0.8692
357 N8Z 0.8687
358 KJ5 0.8685
359 1QV 0.8684
360 JXT 0.8684
361 8OE 0.8684
362 9R5 0.8678
363 6FZ 0.8678
364 HHR 0.8677
365 MSR 0.8676
366 TQU 0.8675
367 7EH 0.8674
368 TXW 0.8674
369 GLS 0.8672
370 GO8 0.8671
371 NPS 0.8671
372 NCT 0.8670
373 ZEC 0.8670
374 OA3 0.8669
375 657 0.8668
376 TYR 0.8667
377 8OB 0.8667
378 5GT 0.8666
379 12T 0.8666
380 SG2 0.8658
381 EVF 0.8658
382 LAO 0.8658
383 A9P 0.8657
384 GMP 0.8656
385 XIL 0.8654
386 NAL 0.8653
387 CIY 0.8653
388 EVA 0.8652
389 BDP 0.8652
390 8OX 0.8651
391 R9Y 0.8651
392 PUR 0.8648
393 4WF 0.8645
394 S46 0.8645
395 SQ7 0.8642
396 PRH 0.8640
397 3XR 0.8640
398 3R4 0.8636
399 0QW 0.8636
400 CEG 0.8636
401 E7R 0.8635
402 FMC 0.8634
403 8ZE 0.8634
404 MD6 0.8634
405 OBP 0.8632
406 I59 0.8630
407 EYV 0.8628
408 GPQ 0.8627
409 S0E 0.8626
410 3GQ 0.8626
411 GCU 0.8626
412 3VX 0.8625
413 SNU 0.8624
414 MCY 0.8621
415 BGP 0.8617
416 TSS 0.8612
417 M6P 0.8612
418 GL2 0.8609
419 KMP 0.8607
420 DQA 0.8605
421 2FA 0.8604
422 HHS 0.8604
423 36E 0.8600
424 GPK 0.8597
425 PQZ 0.8596
426 GL7 0.8596
427 2LX 0.8595
428 AOT 0.8595
429 EUE 0.8594
430 5NI 0.8590
431 8U3 0.8586
432 N91 0.8578
433 9PY 0.8577
434 I2E 0.8576
435 EAT 0.8571
436 SRO 0.8570
437 JOH 0.8570
438 GCB 0.8569
439 W23 0.8568
440 FYR 0.8567
441 LDP 0.8564
442 P9E 0.8564
443 092 0.8563
444 M4E 0.8561
445 FM1 0.8559
446 2UB 0.8559
447 HHH 0.8558
448 MTA 0.8551
449 ID2 0.8549
450 PHE 0.8543
451 DDU 0.8542
452 PQS 0.8533
453 92K 0.8533
454 FB4 0.8530
455 1KN 0.8523
456 N7I 0.8521
457 N2I 0.8520
458 MS0 0.8519
459 MNS 0.8517
460 RNO 0.8515
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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