Receptor
PDB id Resolution Class Description Source Keywords
5AK6 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
YPN A:1553;
A:1554;
A:1555;
 Valid;
Valid;
Valid;
 none;
none;
none;
 ic50 = 326.4 uM
189.663 C7 H8 Cl N O S c1cc(...
SO4 A:1549;
A:1548;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
PEG A:1550;
A:1551;
 Invalid;
Invalid;
 none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
GOL A:1552;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
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: YPN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 YPN 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: YPN; Similar ligands found: 792
No: Ligand Similarity coefficient
1 BPW 0.9814
2 4VY 0.9689
3 QBM 0.9654
4 S0W 0.9650
5 4HP 0.9623
6 TYE 0.9601
7 PPT 0.9586
8 HC4 0.9583
9 TYR 0.9580
10 F90 0.9560
11 BNF 0.9555
12 AEF 0.9504
13 KJU 0.9498
14 HPP 0.9493
15 OHJ 0.9491
16 258 0.9487
17 PRA 0.9464
18 I3E 0.9441
19 J6W 0.9439
20 NYL 0.9439
21 PH3 0.9429
22 AHC 0.9422
23 YRL 0.9412
24 NFM 0.9412
25 OTR 0.9412
26 4FA 0.9390
27 264 0.9385
28 Q9Z 0.9385
29 9RW 0.9377
30 LT1 0.9376
31 HHH 0.9367
32 PO6 0.9366
33 HDH 0.9363
34 TYL 0.9362
35 LDP 0.9359
36 DHR 0.9355
37 ENO 0.9344
38 S24 0.9334
39 MNN 0.9326
40 1P8 0.9319
41 PBA 0.9316
42 AEG 0.9312
43 HXY 0.9309
44 HY1 0.9306
45 36M 0.9303
46 268 0.9300
47 ANN 0.9297
48 RBJ 0.9295
49 SMN 0.9285
50 HL4 0.9285
51 42J 0.9285
52 2FY 0.9283
53 ES2 0.9283
54 1DJ 0.9283
55 XDE 0.9274
56 ALE 0.9274
57 5GU 0.9269
58 QH3 0.9265
59 H42 0.9261
60 HCI 0.9259
61 5OO 0.9254
62 FAN 0.9254
63 A7H 0.9249
64 DHC 0.9240
65 MUC 0.9240
66 TCA 0.9240
67 N4B 0.9230
68 ISA 0.9230
69 1F1 0.9228
70 CWJ 0.9228
71 5NI 0.9227
72 H4E 0.9226
73 6N4 0.9223
74 DTY 0.9223
75 L99 0.9220
76 CXP 0.9218
77 PAC 0.9217
78 DHY 0.9216
79 6NT 0.9216
80 PFF 0.9215
81 CFI 0.9214
82 PBN 0.9214
83 PEL 0.9208
84 SSB 0.9207
85 GJZ 0.9207
86 3NY 0.9202
87 MXN 0.9201
88 3QM 0.9199
89 7C3 0.9198
90 OVM 0.9198
91 J0Z 0.9197
92 TYC 0.9197
93 ODO 0.9194
94 2F6 0.9187
95 MR1 0.9186
96 0HN 0.9185
97 XIY 0.9182
98 FK8 0.9181
99 2BG 0.9179
100 CFA 0.9178
101 YIE 0.9177
102 271 0.9177
103 2UB 0.9173
104 P81 0.9171
105 6NI 0.9170
106 8OZ 0.9169
107 AKG 0.9168
108 PEA 0.9166
109 2ZM 0.9166
110 B40 0.9164
111 NIZ 0.9163
112 8WO 0.9160
113 1SA 0.9159
114 8ZE 0.9157
115 PKU 0.9155
116 1M2 0.9155
117 0HO 0.9154
118 173 0.9150
119 B3U 0.9148
120 LNR 0.9147
121 4JM 0.9143
122 N2I 0.9143
123 NPO 0.9142
124 AC6 0.9141
125 PNZ 0.9139
126 DLY 0.9139
127 BHO 0.9137
128 UA5 0.9136
129 QY9 0.9136
130 A5E 0.9132
131 3H2 0.9132
132 6ZX 0.9132
133 BHH 0.9131
134 4P5 0.9131
135 FUD 0.9128
136 SYC 0.9125
137 CXH 0.9125
138 LVD 0.9125
139 ISZ 0.9124
140 MS9 0.9124
141 TT4 0.9124
142 PHB 0.9123
143 IWT 0.9122
144 PAB 0.9120
145 FEH 0.9116
146 GWM 0.9116
147 45L 0.9116
148 4MA 0.9115
149 F4E 0.9114
150 KMT 0.9113
151 C82 0.9110
152 535 0.9107
153 4YZ 0.9106
154 PHE 0.9105
155 4JT 0.9103
156 URS 0.9102
157 3C4 0.9102
158 XIZ 0.9101
159 2BX 0.9101
160 GRO 0.9101
161 YZM 0.9100
162 OW4 0.9099
163 F9P 0.9099
164 S7S 0.9098
165 DE5 0.9098
166 263 0.9098
167 PHI 0.9098
168 5OB 0.9097
169 N9J 0.9097
170 EN1 0.9096
171 5XC 0.9095
172 INO 0.9094
173 5O6 0.9090
174 PZM 0.9088
175 TSS 0.9085
176 ONH 0.9084
177 K82 0.9084
178 1Y6 0.9084
179 HQJ 0.9081
180 4WL 0.9081
181 BZ3 0.9081
182 CEE 0.9081
183 M4T 0.9080
184 FBM 0.9078
185 I3A 0.9078
186 BEZ 0.9077
187 P72 0.9076
188 717 0.9076
189 GOJ 0.9074
190 94W 0.9073
191 4ZA 0.9071
192 3HP 0.9070
193 SAF 0.9069
194 CUW 0.9069
195 LPK 0.9067
196 4NC 0.9067
197 LYS 0.9066
198 4ZD 0.9066
199 6TZ 0.9063
200 4BF 0.9062
201 AAN 0.9062
202 SN4 0.9061
203 DVQ 0.9061
204 TGX 0.9060
205 DHB 0.9060
206 PHU 0.9057
207 9VQ 0.9056
208 2HO 0.9056
209 TSU 0.9055
210 ICB 0.9055
211 HIS 0.9055
212 HIC 0.9055
213 I1E 0.9053
214 DPN 0.9053
215 4I8 0.9051
216 SAN 0.9051
217 P80 0.9048
218 JA8 0.9047
219 49F 0.9047
220 S8V 0.9046
221 2LP 0.9043
222 3YP 0.9041
223 4JC 0.9041
224 15E 0.9040
225 A7N 0.9040
226 TH7 0.9039
227 DA4 0.9039
228 4HM 0.9039
229 TAG 0.9038
230 RB5 0.9037
231 4JQ 0.9036
232 4J8 0.9036
233 428 0.9036
234 AHN 0.9036
235 N7I 0.9035
236 VGD 0.9035
237 GO2 0.9035
238 F06 0.9035
239 A29 0.9034
240 8U3 0.9031
241 4TU 0.9030
242 ICO 0.9027
243 MPV 0.9027
244 EYV 0.9026
245 KDV 0.9025
246 HSO 0.9024
247 2AQ 0.9024
248 Z82 0.9022
249 PBZ 0.9022
250 3BU 0.9022
251 4FS 0.9021
252 JAW 0.9020
253 R9M 0.9020
254 F9Y 0.9018
255 A09 0.9018
256 OOG 0.9017
257 HX4 0.9014
258 93K 0.9014
259 61M 0.9012
260 GZL 0.9012
261 8XL 0.9012
262 ES5 0.9011
263 0LH 0.9010
264 PTU 0.9010
265 OGA 0.9010
266 IPB 0.9009
267 CXF 0.9008
268 XBT 0.9006
269 EQW 0.9006
270 ABI 0.9001
271 92G 0.9000
272 D8Q 0.8998
273 JDN 0.8998
274 JB8 0.8997
275 BCU 0.8994
276 HBD 0.8994
277 I4B 0.8994
278 JFJ 0.8993
279 QUS 0.8992
280 MYJ 0.8991
281 N3W 0.8991
282 4PN 0.8990
283 EUG 0.8990
284 8NB 0.8990
285 MAJ 0.8990
286 4XF 0.8990
287 DEW 0.8989
288 OCH 0.8988
289 NCT 0.8988
290 RD4 0.8987
291 COU 0.8987
292 OMD 0.8987
293 2A9 0.8985
294 PPY 0.8985
295 03V 0.8985
296 23J 0.8984
297 BZ2 0.8984
298 I2E 0.8984
299 4BX 0.8984
300 FHC 0.8983
301 OVP 0.8982
302 NFA 0.8982
303 GLN 0.8982
304 3A9 0.8980
305 Y3L 0.8980
306 NOJ 0.8978
307 0JD 0.8976
308 S0F 0.8976
309 88L 0.8975
310 MET 0.8974
311 5WZ 0.8973
312 FBS 0.8972
313 2FX 0.8971
314 GZQ 0.8969
315 GLC 0.8969
316 EGR 0.8969
317 RNO 0.8968
318 SW7 0.8966
319 ASC 0.8964
320 1LN 0.8962
321 15N 0.8962
322 1L5 0.8962
323 XM0 0.8961
324 IV2 0.8961
325 HMH 0.8961
326 YF3 0.8959
327 DI6 0.8959
328 FER 0.8958
329 80G 0.8958
330 MES 0.8957
331 HFA 0.8956
332 CPZ 0.8956
333 P9P 0.8953
334 K2T 0.8953
335 O45 0.8951
336 9R5 0.8951
337 4VP 0.8951
338 L5V 0.8950
339 PIM 0.8949
340 DAH 0.8948
341 SHA 0.8947
342 7A8 0.8947
343 4CF 0.8946
344 HBA 0.8946
345 92K 0.8945
346 IAC 0.8942
347 LSQ 0.8941
348 069 0.8940
349 AES 0.8939
350 TPA 0.8938
351 F52 0.8938
352 6FZ 0.8937
353 K7M 0.8937
354 ZBT 0.8936
355 NTU 0.8936
356 SOL 0.8936
357 R2P 0.8935
358 27K 0.8934
359 TSR 0.8933
360 KDG 0.8931
361 1BN 0.8930
362 2CO 0.8930
363 M3H 0.8930
364 SNO 0.8929
365 SBK 0.8928
366 MP5 0.8928
367 FBB 0.8928
368 EYJ 0.8928
369 E7S 0.8927
370 1A7 0.8927
371 P7Y 0.8926
372 M6H 0.8926
373 IYR 0.8925
374 4NM 0.8924
375 4BY 0.8924
376 R20 0.8924
377 9NB 0.8923
378 LYL 0.8922
379 GT4 0.8922
380 E0O 0.8921
381 B41 0.8920
382 4JL 0.8920
383 XX2 0.8917
384 APG 0.8917
385 7VP 0.8917
386 P58 0.8917
387 GLU 0.8916
388 Q02 0.8916
389 J9T 0.8915
390 ZZ2 0.8914
391 FTV 0.8913
392 MEQ 0.8911
393 2HC 0.8911
394 AG2 0.8910
395 IHB 0.8910
396 ESX 0.8909
397 M4S 0.8909
398 P9E 0.8909
399 7MU 0.8908
400 B85 0.8907
401 RMN 0.8906
402 FBJ 0.8905
403 SRO 0.8905
404 M1T 0.8905
405 ORN 0.8904
406 DIR 0.8903
407 4SX 0.8903
408 DOB 0.8901
409 AEH 0.8901
410 JND 0.8901
411 PSJ 0.8901
412 FP1 0.8898
413 JZ7 0.8898
414 Q03 0.8898
415 YI6 0.8895
416 0NX 0.8894
417 YOF 0.8893
418 HA5 0.8893
419 BNL 0.8893
420 XUL 0.8892
421 CHB 0.8890
422 7WG 0.8890
423 6KT 0.8890
424 2LY 0.8890
425 NCA 0.8887
426 RSO 0.8887
427 SOR 0.8887
428 4BL 0.8887
429 ACA 0.8885
430 KOJ 0.8885
431 0A1 0.8884
432 5XA 0.8884
433 MMS 0.8882
434 4TB 0.8882
435 259 0.8881
436 K6H 0.8876
437 ET2 0.8875
438 HPS 0.8875
439 RM1 0.8874
440 BPN 0.8874
441 KTA 0.8873
442 ARG 0.8873
443 M3P 0.8871
444 9TW 0.8870
445 HF2 0.8870
446 36R 0.8870
447 5LA 0.8869
448 7BC 0.8868
449 SSC 0.8866
450 3GZ 0.8866
451 4FE 0.8865
452 AMS 0.8864
453 ROR 0.8863
454 EOL 0.8863
455 GLO 0.8862
456 SLZ 0.8861
457 4BZ 0.8858
458 LTT 0.8858
459 7OD 0.8858
460 3OL 0.8858
461 GB5 0.8857
462 CLW 0.8857
463 6Q3 0.8856
464 9ZE 0.8856
465 HWD 0.8855
466 SDD 0.8854
467 J4K 0.8853
468 2HG 0.8852
469 AMH 0.8851
470 NAG 0.8849
471 MSR 0.8849
472 C2Y 0.8846
473 E5X 0.8845
474 3R6 0.8845
475 M4E 0.8844
476 N4E 0.8844
477 3ZB 0.8843
478 PZI 0.8843
479 MED 0.8842
480 11S 0.8842
481 5XB 0.8842
482 RNS 0.8840
483 DEE 0.8839
484 OW7 0.8839
485 5VM 0.8838
486 QMP 0.8834
487 826 0.8834
488 X0V 0.8833
489 4NS 0.8833
490 C2B 0.8829
491 JLZ 0.8827
492 XQI 0.8827
493 7N0 0.8827
494 RBL 0.8827
495 2O8 0.8827
496 795 0.8827
497 GO8 0.8826
498 2HU 0.8825
499 FCR 0.8823
500 AAS 0.8823
501 EUH 0.8823
502 M74 0.8822
503 URO 0.8822
504 36Y 0.8822
505 R9S 0.8821
506 3TC 0.8821
507 UNJ 0.8820
508 3AL 0.8820
509 492 0.8819
510 FBA 0.8819
511 ABV 0.8817
512 DGL 0.8816
513 BSX 0.8815
514 BQ2 0.8814
515 174 0.8814
516 1X4 0.8812
517 DHI 0.8811
518 2AL 0.8810
519 ENW 0.8810
520 EDR 0.8810
521 ZON 0.8808
522 NF3 0.8806
523 SR1 0.8804
524 SME 0.8804
525 QIV 0.8802
526 NLE 0.8802
527 K4V 0.8802
528 AZM 0.8800
529 9BF 0.8800
530 BDP 0.8800
531 TMG 0.8799
532 KMH 0.8798
533 DGN 0.8797
534 RPN 0.8796
535 PLP 0.8796
536 SYM 0.8795
537 92P 0.8795
538 GB4 0.8792
539 TIH 0.8791
540 NNO 0.8790
541 3R4 0.8789
542 3VX 0.8788
543 L22 0.8788
544 JZ4 0.8787
545 3HM 0.8785
546 PRY 0.8784
547 EKZ 0.8783
548 CCU 0.8782
549 HNL 0.8780
550 EUE 0.8780
551 PPN 0.8780
552 UN1 0.8778
553 4MB 0.8777
554 KP6 0.8777
555 TL6 0.8777
556 AX3 0.8776
557 7MX 0.8776
558 ILO 0.8776
559 OCA 0.8775
560 E4P 0.8774
561 BL0 0.8773
562 6VD 0.8773
563 FK1 0.8772
564 AX7 0.8772
565 XEN 0.8772
566 SDF 0.8771
567 DJN 0.8771
568 XYL 0.8770
569 IOP 0.8767
570 FHB 0.8766
571 MQN 0.8766
572 3LR 0.8766
573 S2G 0.8766
574 8WT 0.8765
575 MQB 0.8765
576 E1T 0.8765
577 GUA 0.8763
578 8NY 0.8763
579 SYV 0.8762
580 NVU 0.8762
581 AMR 0.8762
582 4FP 0.8759
583 0TU 0.8758
584 8YH 0.8757
585 657 0.8756
586 4NP 0.8756
587 3MB 0.8756
588 MNP 0.8755
589 56D 0.8754
590 VD9 0.8754
591 H7Y 0.8751
592 IC9 0.8751
593 ZXD 0.8751
594 NFZ 0.8750
595 IPO 0.8750
596 A3M 0.8749
597 86L 0.8748
598 BRH 0.8748
599 7MW 0.8747
600 HNM 0.8746
601 261 0.8745
602 TZL 0.8745
603 3UF 0.8745
604 N91 0.8744
605 4A3 0.8744
606 ES9 0.8743
607 ZZT 0.8742
608 KMY 0.8742
609 SD4 0.8741
610 363 0.8740
611 ZEC 0.8739
612 RNT 0.8738
613 HSM 0.8738
614 XRG 0.8738
615 J1K 0.8736
616 7HQ 0.8736
617 8W9 0.8734
618 463 0.8732
619 TB8 0.8731
620 ABF 0.8731
621 JPQ 0.8731
622 N6C 0.8730
623 11C 0.8730
624 1PS 0.8730
625 XLS 0.8730
626 5MB 0.8729
627 AJG 0.8729
628 2IT 0.8728
629 GGL 0.8728
630 B09 0.8728
631 M45 0.8727
632 TEG 0.8725
633 SPD 0.8724
634 MTL 0.8723
635 R9Y 0.8722
636 1FD 0.8722
637 HYA 0.8722
638 PNP 0.8721
639 TIU 0.8720
640 GVA 0.8720
641 GCO 0.8719
642 ESP 0.8718
643 OIA 0.8717
644 ASO 0.8716
645 DGJ 0.8716
646 2C0 0.8716
647 CS2 0.8716
648 PRO GLY 0.8715
649 H4N 0.8715
650 MHN 0.8715
651 3PG 0.8714
652 IXW 0.8712
653 5RP 0.8712
654 HMU 0.8711
655 SNU 0.8710
656 7O4 0.8708
657 EVF 0.8707
658 HSX 0.8707
659 4Z3 0.8707
660 36E 0.8706
661 R9J 0.8705
662 YTX 0.8704
663 5HY 0.8703
664 ILE 0.8702
665 PLR 0.8702
666 F4K 0.8702
667 D3G 0.8702
668 MD6 0.8701
669 PIY 0.8701
670 2FT 0.8700
671 4LV 0.8699
672 C53 0.8699
673 HNK 0.8695
674 GGB 0.8691
675 S2P 0.8691
676 EV0 0.8689
677 3N1 0.8686
678 SHI 0.8686
679 9FE 0.8684
680 B2J 0.8683
681 TZM 0.8679
682 JBZ 0.8679
683 KTW 0.8678
684 N2Y 0.8678
685 RQD 0.8677
686 3HG 0.8677
687 5MI 0.8677
688 HHI 0.8675
689 TXW 0.8675
690 SKF 0.8674
691 LFC 0.8674
692 SYE 0.8672
693 APS 0.8671
694 AHL 0.8670
695 HX3 0.8670
696 DYT 0.8669
697 E35 0.8668
698 4XV 0.8668
699 6XA 0.8668
700 54D 0.8667
701 3QO 0.8667
702 T9G 0.8666
703 RP3 0.8665
704 2QC 0.8664
705 T03 0.8660
706 GAL 0.8659
707 4LW 0.8658
708 C1M 0.8658
709 4XR 0.8657
710 S0E 0.8656
711 MJ5 0.8656
712 5SP 0.8655
713 KBZ 0.8654
714 30G 0.8652
715 650 0.8650
716 LCN 0.8650
717 4AF 0.8649
718 SQV 0.8649
719 X1R 0.8648
720 NWH 0.8648
721 EZ1 0.8647
722 DIE 0.8647
723 6RQ 0.8647
724 DZA 0.8646
725 FOM 0.8646
726 4Z1 0.8645
727 DVK 0.8645
728 4RW 0.8644
729 M58 0.8637
730 CSN 0.8636
731 4XS 0.8636
732 NPA 0.8635
733 1FE 0.8633
734 2EC 0.8632
735 IQ5 0.8627
736 RP5 0.8627
737 HX8 0.8625
738 7ME 0.8624
739 NMH 0.8624
740 3W6 0.8624
741 IOS 0.8624
742 EOU 0.8622
743 IF7 0.8617
744 2JJ 0.8616
745 VXX 0.8616
746 REL 0.8616
747 EV3 0.8612
748 9J6 0.8612
749 42A 0.8612
750 7QS 0.8612
751 LL2 0.8608
752 3VW 0.8606
753 CH8 0.8606
754 AJ1 0.8605
755 HJH 0.8605
756 24B 0.8605
757 AOT 0.8604
758 MEV 0.8601
759 1N5 0.8601
760 TZP 0.8601
761 IFL 0.8598
762 JTH 0.8598
763 152 0.8597
764 SHO 0.8596
765 N8Y 0.8596
766 SEP 0.8595
767 3W1 0.8593
768 TLM 0.8590
769 HJ7 0.8582
770 AS3 0.8581
771 STT 0.8580
772 PGH 0.8579
773 0FK 0.8577
774 A7Q 0.8577
775 8NX 0.8576
776 JFM 0.8568
777 FF2 0.8567
778 4JE 0.8564
779 MPP 0.8557
780 R8S 0.8557
781 J9Q 0.8553
782 6HO 0.8552
783 NSG 0.8546
784 OKG 0.8546
785 NQH 0.8545
786 NSP 0.8543
787 8GL 0.8543
788 BK9 0.8543
789 5PV 0.8542
790 JXZ 0.8542
791 KYA 0.8536
792 DER 0.8533
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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