Receptor
PDB id Resolution Class Description Source Keywords
3WK7 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...
S0D A:603;
 Valid;
 none;
 ic50 = 127 uM
198.224 C11 H10 N4 Cn1cc...
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: S0D; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 S0D 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: S0D; Similar ligands found: 722
No: Ligand Similarity coefficient
1 XCG 0.9903
2 TMG 0.9808
3 FZM 0.9752
4 ZRK 0.9737
5 KLS 0.9730
6 OLU 0.9723
7 0SY 0.9718
8 JCZ 0.9693
9 VC3 0.9691
10 QME 0.9676
11 TID 0.9673
12 3VS 0.9657
13 LR8 0.9630
14 QIV 0.9599
15 397 0.9593
16 833 0.9592
17 FYR 0.9584
18 6P3 0.9581
19 6FB 0.9577
20 PQS 0.9572
21 6SD 0.9561
22 ERZ 0.9561
23 1FE 0.9554
24 PRL 0.9554
25 PQM 0.9553
26 LZ5 0.9539
27 2PV 0.9530
28 4HB 0.9528
29 1A5 0.9519
30 0UL 0.9517
31 363 0.9516
32 4CN 0.9514
33 2P3 0.9509
34 F18 0.9505
35 H75 0.9505
36 U13 0.9505
37 2JX 0.9499
38 6H2 0.9493
39 C4E 0.9484
40 0OK 0.9479
41 GVY 0.9471
42 WA1 0.9468
43 5H6 0.9467
44 68B 0.9465
45 3VQ 0.9455
46 7EH 0.9454
47 ITE 0.9450
48 657 0.9448
49 A51 0.9447
50 X48 0.9444
51 28A 0.9436
52 0ON 0.9434
53 1EB 0.9433
54 ODK 0.9433
55 N1E 0.9431
56 AOY 0.9425
57 A9B 0.9424
58 E3X 0.9423
59 2D2 0.9422
60 2PK 0.9422
61 ZTW 0.9416
62 I2E 0.9411
63 BP7 0.9410
64 2QC 0.9410
65 3VX 0.9409
66 4BX 0.9404
67 G2V 0.9402
68 MR6 0.9395
69 4FC 0.9383
70 5E5 0.9383
71 QBP 0.9379
72 HRM 0.9377
73 11X 0.9377
74 7O4 0.9376
75 KLE 0.9374
76 ZRL 0.9371
77 4AU 0.9365
78 FHV 0.9365
79 GB5 0.9364
80 SWX 0.9361
81 HC4 0.9359
82 GZ2 0.9354
83 AVX 0.9353
84 N91 0.9353
85 5VU 0.9352
86 4FF 0.9351
87 L2K 0.9350
88 C82 0.9349
89 5B2 0.9342
90 ZHA 0.9342
91 EAT 0.9342
92 K7H 0.9341
93 2FX 0.9340
94 4I8 0.9329
95 B1J 0.9328
96 DHC 0.9327
97 MR4 0.9320
98 Y3L 0.9319
99 FQX 0.9319
100 G14 0.9319
101 GO2 0.9315
102 ZZA 0.9313
103 8CC 0.9312
104 92G 0.9312
105 0NJ 0.9308
106 PIQ 0.9307
107 1DR 0.9305
108 S7D 0.9299
109 2QU 0.9293
110 2J1 0.9291
111 8V8 0.9285
112 A5Q 0.9282
113 BVS 0.9280
114 JMG 0.9278
115 1XS 0.9275
116 K3D 0.9273
117 FF2 0.9271
118 5OR 0.9262
119 2WU 0.9260
120 0DF 0.9254
121 JA5 0.9249
122 P81 0.9247
123 L03 0.9245
124 8D6 0.9237
125 4G2 0.9237
126 FCW 0.9233
127 X0U 0.9231
128 0XR 0.9228
129 AJ1 0.9226
130 6J5 0.9225
131 47V 0.9223
132 613 0.9223
133 1HP 0.9221
134 YIP 0.9218
135 7MW 0.9217
136 N9J 0.9217
137 C53 0.9215
138 78Y 0.9214
139 EES 0.9214
140 S98 0.9213
141 9NB 0.9210
142 LO1 0.9208
143 4GU 0.9201
144 SOJ 0.9201
145 2QV 0.9200
146 P7V 0.9196
147 S0A 0.9195
148 AN3 0.9193
149 RKV 0.9189
150 72D 0.9186
151 P4T 0.9184
152 5TT 0.9183
153 A6W 0.9181
154 JBZ 0.9181
155 GOE 0.9179
156 4Z9 0.9179
157 CC5 0.9179
158 MR5 0.9177
159 OJD 0.9177
160 RSV 0.9173
161 EQW 0.9172
162 KMY 0.9171
163 F40 0.9165
164 A5E 0.9163
165 9JT 0.9162
166 5S9 0.9160
167 BSU 0.9160
168 6N4 0.9159
169 F4E 0.9158
170 CPZ 0.9154
171 NDD 0.9151
172 NY4 0.9150
173 6C8 0.9150
174 LR2 0.9149
175 RGK 0.9149
176 LUM 0.9149
177 7L4 0.9147
178 GJK 0.9145
179 NAL 0.9143
180 4BY 0.9142
181 K0G 0.9138
182 3F4 0.9136
183 28B 0.9135
184 3IP 0.9134
185 FER 0.9133
186 6FG 0.9132
187 JAH 0.9132
188 SZ5 0.9132
189 TYC 0.9131
190 EQA 0.9129
191 NKI 0.9125
192 7FU 0.9124
193 TRP 0.9120
194 J1K 0.9118
195 25F 0.9117
196 M4N 0.9116
197 LJ3 0.9114
198 ZSP 0.9112
199 4BL 0.9112
200 MSR 0.9111
201 3ZB 0.9110
202 20D 0.9109
203 A7H 0.9108
204 0FR 0.9106
205 WCU 0.9105
206 245 0.9105
207 P80 0.9103
208 TPM 0.9102
209 PPY 0.9102
210 3R4 0.9101
211 ALE 0.9096
212 F4K 0.9092
213 NFZ 0.9092
214 UNJ 0.9090
215 M78 0.9090
216 1V1 0.9089
217 5SJ 0.9089
218 4Z1 0.9087
219 NE2 0.9086
220 P4L 0.9085
221 PNP 0.9085
222 4UM 0.9080
223 F02 0.9079
224 4NP 0.9078
225 HNT 0.9078
226 BX4 0.9077
227 TCA 0.9077
228 LOT 0.9075
229 A73 0.9075
230 IDZ 0.9072
231 SNU 0.9072
232 FBC 0.9072
233 0NX 0.9071
234 CBE 0.9071
235 AOT 0.9070
236 NK5 0.9065
237 RCV 0.9064
238 TYR 0.9064
239 DTY 0.9064
240 1PS 0.9063
241 II4 0.9063
242 4FE 0.9062
243 PFF 0.9062
244 M83 0.9061
245 MKN 0.9060
246 GB4 0.9059
247 80G 0.9058
248 5AD 0.9056
249 EN1 0.9056
250 9FH 0.9051
251 WG8 0.9051
252 L22 0.9049
253 RYV 0.9049
254 MPV 0.9048
255 DAH 0.9047
256 STV 0.9046
257 WLH 0.9046
258 4V2 0.9045
259 D25 0.9045
260 H4B 0.9044
261 S60 0.9043
262 Q0K 0.9043
263 7N8 0.9042
264 2GQ 0.9040
265 ZEC 0.9040
266 LVD 0.9039
267 36Y 0.9039
268 5TY 0.9039
269 6KT 0.9037
270 BGU 0.9036
271 KWB 0.9034
272 GJG 0.9033
273 MJW 0.9031
274 BQ2 0.9030
275 5TO 0.9026
276 JF8 0.9024
277 TB8 0.9021
278 ENO 0.9021
279 DFL 0.9018
280 UAY 0.9013
281 C1M 0.9012
282 YE6 0.9011
283 5TU 0.9011
284 A5H 0.9009
285 XYS XYS 0.9009
286 5WK 0.9009
287 XYP XDN 0.9008
288 XDN XYP 0.9008
289 J38 0.9008
290 FY8 0.9007
291 AJG 0.9007
292 TZF 0.9006
293 D9Z 0.9006
294 54E 0.9005
295 OQC 0.9005
296 MD6 0.9004
297 PLP 0.9004
298 EV2 0.9004
299 H35 0.9002
300 0K7 0.9001
301 TJM 0.9001
302 OOG 0.9000
303 6L6 0.8998
304 MUK 0.8997
305 XYP XYP 0.8997
306 XI7 0.8996
307 BMC 0.8996
308 ESJ 0.8995
309 ANC 0.8994
310 L15 0.8993
311 XIZ 0.8993
312 IOP 0.8991
313 BIO 0.8991
314 3D3 0.8990
315 3D8 0.8987
316 XIF XYP 0.8986
317 XYP XIF 0.8986
318 1OT 0.8984
319 IIH 0.8983
320 HPP 0.8981
321 4AF 0.8978
322 HH6 0.8977
323 X2M 0.8977
324 EUH 0.8977
325 LIG 0.8976
326 D26 0.8976
327 BBY 0.8975
328 50C 0.8975
329 5O6 0.8975
330 5ER 0.8974
331 6MW 0.8972
332 92O 0.8970
333 121 0.8969
334 124 0.8968
335 SJR 0.8968
336 NEU 0.8968
337 D64 0.8967
338 CHQ 0.8966
339 TCR 0.8966
340 GO8 0.8966
341 6C5 0.8963
342 BMZ 0.8963
343 9CE 0.8961
344 HRD 0.8961
345 ZYQ 0.8960
346 Z3R 0.8959
347 08C 0.8958
348 KF5 0.8958
349 RA7 0.8956
350 5OO 0.8956
351 LL1 0.8953
352 IPO 0.8951
353 XIL 0.8951
354 ESX 0.8950
355 SX2 0.8949
356 A63 0.8948
357 1KN 0.8947
358 SYE 0.8947
359 7G2 0.8945
360 PUE 0.8945
361 27K 0.8944
362 1BW 0.8944
363 6DQ 0.8943
364 4ZF 0.8943
365 NQ7 0.8942
366 CR4 0.8942
367 JGB 0.8940
368 IEE 0.8940
369 7FZ 0.8939
370 BXS 0.8936
371 CTE 0.8936
372 Y0V 0.8936
373 XDL XYP 0.8933
374 4LW 0.8929
375 ESE 0.8927
376 KLV 0.8927
377 HX4 0.8926
378 1ZC 0.8923
379 3N0 0.8922
380 FMQ 0.8920
381 6QF 0.8920
382 4BF 0.8919
383 38E 0.8919
384 120 0.8918
385 BDI 0.8918
386 26C 0.8918
387 4CF 0.8917
388 ENW 0.8916
389 AP6 0.8916
390 YZ9 0.8914
391 I3E 0.8912
392 CX6 0.8912
393 6C4 0.8912
394 4MB 0.8910
395 BPY 0.8909
396 S0E 0.8908
397 3L1 0.8904
398 WV7 0.8904
399 PO6 0.8903
400 P7Y 0.8903
401 8NB 0.8903
402 S7S 0.8903
403 AMR 0.8902
404 DXK 0.8902
405 Z21 0.8902
406 S0W 0.8902
407 IS2 0.8901
408 ZEA 0.8900
409 795 0.8897
410 N5B 0.8895
411 VUP 0.8895
412 Z70 0.8895
413 TYE 0.8895
414 LJ1 0.8895
415 2HC 0.8892
416 5LA 0.8891
417 7G0 0.8890
418 SNO 0.8886
419 N9M 0.8885
420 A05 0.8884
421 E9L 0.8883
422 X6W 0.8881
423 NIY 0.8880
424 EVF 0.8878
425 EZL 0.8877
426 1V4 0.8876
427 ESP 0.8875
428 A8D 0.8874
429 BZQ 0.8874
430 2L1 0.8873
431 27F 0.8872
432 801 0.8871
433 8XL 0.8871
434 6C9 0.8870
435 JSX 0.8868
436 1R5 0.8868
437 VBC 0.8868
438 SJK 0.8866
439 E1K 0.8866
440 5NN 0.8865
441 4XF 0.8865
442 9BF 0.8865
443 122 0.8865
444 5M2 0.8864
445 IYR 0.8862
446 VT3 0.8862
447 CK2 0.8861
448 ICB 0.8861
449 ANF 0.8861
450 M3W 0.8858
451 CDJ 0.8858
452 5TZ 0.8857
453 C0V 0.8855
454 LQ2 0.8853
455 4NS 0.8851
456 4NB 0.8850
457 2LT 0.8850
458 OA4 0.8849
459 GEN 0.8849
460 U14 0.8848
461 KTJ 0.8845
462 H2W 0.8844
463 OJM 0.8843
464 6BK 0.8842
465 YE7 0.8842
466 3D1 0.8842
467 PTB 0.8841
468 NEO 0.8839
469 PHI 0.8838
470 5ZM 0.8836
471 R9J 0.8835
472 W8L 0.8835
473 CIY 0.8835
474 LFN 0.8835
475 3GX 0.8834
476 HBI 0.8832
477 KW7 0.8831
478 7VP 0.8831
479 PCQ 0.8830
480 AVA 0.8829
481 SNV 0.8829
482 LSQ 0.8828
483 STL 0.8828
484 LI7 0.8827
485 4NZ 0.8826
486 BZ2 0.8826
487 MMS 0.8825
488 BZE 0.8824
489 5WN 0.8822
490 BNL 0.8821
491 CNI 0.8818
492 4AB 0.8817
493 1V3 0.8817
494 AU8 0.8816
495 AHN 0.8815
496 NRA 0.8815
497 IOS 0.8815
498 LJ2 0.8814
499 18E 0.8814
500 AA 0.8813
501 NPX 0.8812
502 KYN 0.8811
503 IWT 0.8808
504 36E 0.8807
505 GHQ 0.8807
506 E9S 0.8804
507 P2L 0.8802
508 1UZ 0.8802
509 MXD 0.8801
510 RYY 0.8799
511 V1T 0.8799
512 272 0.8797
513 ZIP 0.8796
514 K97 0.8796
515 FMH 0.8795
516 V2Z 0.8792
517 GGB 0.8792
518 GZV 0.8792
519 K80 0.8788
520 BVB 0.8787
521 H2B 0.8787
522 0BP 0.8786
523 ESI 0.8785
524 91F 0.8785
525 E1T 0.8784
526 EUE 0.8784
527 G6P 0.8779
528 1Q1 0.8779
529 JRO 0.8778
530 NU3 0.8778
531 CFA 0.8777
532 3QV 0.8777
533 1VK 0.8775
534 VGS 0.8774
535 N7I 0.8774
536 S8G 0.8773
537 14W 0.8773
538 Q9T 0.8773
539 ARJ 0.8772
540 52F 0.8772
541 TVZ 0.8771
542 DNQ 0.8771
543 94X 0.8770
544 GJB 0.8768
545 OUG 0.8767
546 1Z6 0.8767
547 1Q2 0.8764
548 FT6 0.8763
549 68A 0.8763
550 42R 0.8762
551 68C 0.8761
552 E6Q 0.8760
553 GNW 0.8760
554 3XH 0.8757
555 CH9 0.8757
556 HCI 0.8754
557 531 0.8754
558 RNO 0.8753
559 DX7 0.8752
560 A45 0.8752
561 1A7 0.8752
562 5WT 0.8750
563 JF5 0.8748
564 DRG 0.8747
565 ZYC 0.8747
566 N2M 0.8746
567 HHS 0.8746
568 9KZ 0.8745
569 YZM 0.8744
570 2L2 0.8743
571 ARG 0.8743
572 9ZE 0.8742
573 M28 0.8742
574 GXD 0.8742
575 BVA 0.8742
576 SKF 0.8741
577 27B 0.8739
578 5V7 0.8739
579 XYS XYP 0.8738
580 D3G 0.8737
581 2M7 0.8735
582 HNH 0.8734
583 EI1 0.8734
584 344 0.8733
585 QR2 0.8732
586 P93 0.8732
587 HL4 0.8731
588 109 0.8731
589 STX 0.8730
590 97K 0.8729
591 A5P 0.8728
592 3SU 0.8727
593 THA 0.8726
594 6Q3 0.8725
595 LC1 0.8723
596 HL6 0.8723
597 5GV 0.8722
598 3XR 0.8721
599 0LO 0.8721
600 5GT 0.8721
601 TYL 0.8720
602 9UL 0.8720
603 P9E 0.8720
604 VM1 0.8719
605 M3E 0.8719
606 IDD 0.8719
607 AWE 0.8717
608 6FZ 0.8716
609 5F8 0.8715
610 PH3 0.8715
611 RP3 0.8715
612 5FL 0.8713
613 3AE 0.8712
614 E7S 0.8710
615 J6W 0.8710
616 8M5 0.8710
617 1Q4 0.8710
618 789 0.8709
619 KWV 0.8708
620 3AD 0.8707
621 49P 0.8707
622 1V8 0.8707
623 M5H 0.8706
624 6ZX 0.8706
625 BIK 0.8705
626 0X2 0.8703
627 2LW 0.8703
628 BZJ 0.8702
629 RGP 0.8702
630 NOC 0.8701
631 C4F 0.8701
632 1L5 0.8700
633 AD6 0.8699
634 GJP 0.8697
635 37E 0.8697
636 3VW 0.8696
637 492 0.8695
638 PBA 0.8694
639 PHE 0.8689
640 OSY 0.8688
641 B21 0.8686
642 RVE 0.8684
643 T21 0.8683
644 AGI 0.8682
645 PMP 0.8681
646 1HN 0.8680
647 G1L 0.8679
648 6ZW 0.8676
649 0JD 0.8675
650 XYP XYS 0.8674
651 K4V 0.8673
652 NXB 0.8671
653 GF4 0.8670
654 NAG 0.8670
655 15N 0.8669
656 KTW 0.8666
657 JWS 0.8665
658 J9N 0.8664
659 LR5 0.8664
660 W23 0.8663
661 R20 0.8663
662 DBS 0.8663
663 IQZ 0.8660
664 9R5 0.8660
665 1F1 0.8659
666 LVY 0.8658
667 D1Y 0.8656
668 6WR 0.8652
669 4RU 0.8649
670 96Z 0.8648
671 15E 0.8647
672 N0Z 0.8647
673 39Z 0.8645
674 PJW 0.8641
675 LPA 0.8641
676 NYJ 0.8640
677 EWG 0.8639
678 5WW 0.8634
679 2UD 0.8631
680 HNK 0.8631
681 0QA 0.8630
682 BHS 0.8629
683 K82 0.8624
684 6T5 0.8623
685 802 0.8623
686 MT6 0.8622
687 A7Q 0.8622
688 OUA 0.8621
689 6FX 0.8621
690 0LA 0.8619
691 TR4 0.8618
692 4P9 0.8617
693 6HP 0.8614
694 JAW 0.8612
695 JL7 0.8610
696 OHJ 0.8610
697 YTX 0.8608
698 47X 0.8605
699 PLP PMP 0.8602
700 FHC 0.8599
701 3W8 0.8598
702 HNL 0.8598
703 DT7 0.8597
704 549 0.8594
705 BC5 0.8594
706 A26 0.8592
707 LWA 0.8589
708 DPN 0.8576
709 RDV 0.8575
710 FWD 0.8573
711 6TJ 0.8564
712 IW3 0.8563
713 4WL 0.8562
714 4LV 0.8559
715 UL1 0.8554
716 PBN 0.8546
717 0F3 0.8546
718 WS7 0.8543
719 IBP 0.8539
720 64Z 0.8534
721 54X 0.8532
722 X0T 0.8516
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