Receptor
PDB id Resolution Class Description Source Keywords
5AIA 2.26 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
DMS A:1549;
A:1550;
A:1552;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
78.133 C2 H6 O S CS(=O...
SO4 A:1548;
A:1551;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
KWB A:1553;
 Valid;
 none;
 ic50 = 6.268 uM
219.256 C13 H15 O3 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: KWB; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 KWB 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: KWB; Similar ligands found: 650
No: Ligand Similarity coefficient
1 5B2 0.9635
2 5P3 0.9635
3 NIY 0.9606
4 5E5 0.9594
5 AVA 0.9583
6 5FL 0.9530
7 5F8 0.9524
8 VBC 0.9476
9 S1D 0.9473
10 DXK 0.9469
11 TRP 0.9460
12 0SY 0.9458
13 JSX 0.9458
14 6NZ 0.9455
15 2QU 0.9444
16 4FF 0.9432
17 VM1 0.9427
18 FCW 0.9424
19 L5D 0.9413
20 C4E 0.9407
21 0DF 0.9403
22 9JT 0.9402
23 PIQ 0.9401
24 2QV 0.9399
25 1FL 0.9384
26 3D8 0.9380
27 4GU 0.9365
28 ZRK 0.9360
29 NWD 0.9360
30 CUT 0.9352
31 WVV 0.9352
32 5F5 0.9346
33 LL1 0.9343
34 RVE 0.9337
35 F40 0.9331
36 MIL 0.9326
37 EV2 0.9321
38 0UL 0.9319
39 3CA 0.9317
40 P4L 0.9316
41 CC5 0.9306
42 0OK 0.9305
43 Q4G 0.9302
44 2JX 0.9301
45 1HP 0.9300
46 AUV 0.9298
47 X6P 0.9298
48 7L4 0.9289
49 H7S 0.9289
50 2D2 0.9287
51 3WJ 0.9287
52 L3L 0.9285
53 3GX 0.9284
54 XI7 0.9278
55 FER 0.9278
56 RKV 0.9274
57 5TZ 0.9263
58 K48 0.9259
59 HH6 0.9256
60 363 0.9250
61 IQQ 0.9250
62 X48 0.9246
63 AOJ 0.9241
64 2V0 0.9241
65 XIF XYP 0.9240
66 WLH 0.9240
67 6J9 0.9240
68 0K7 0.9233
69 CUH 0.9232
70 92O 0.9231
71 LR2 0.9229
72 LFQ 0.9227
73 4G2 0.9215
74 4Z9 0.9214
75 B4L 0.9213
76 2GQ 0.9210
77 5AD 0.9207
78 IOP 0.9207
79 BP7 0.9204
80 49P 0.9202
81 47V 0.9201
82 A73 0.9201
83 ZZA 0.9199
84 L1T 0.9197
85 G14 0.9188
86 MUK 0.9183
87 1Q4 0.9182
88 FT6 0.9181
89 XYP XIF 0.9176
90 5NN 0.9174
91 DFL 0.9171
92 1V1 0.9171
93 20D 0.9166
94 7EH 0.9166
95 3C5 0.9165
96 AED 0.9164
97 V2Z 0.9163
98 ZEA 0.9161
99 4F8 0.9160
100 0LO 0.9157
101 EMU 0.9156
102 GJK 0.9155
103 57D 0.9152
104 NIR 0.9152
105 8OB 0.9151
106 ZRL 0.9150
107 CBE 0.9148
108 9CE 0.9148
109 QME 0.9148
110 KF5 0.9148
111 1ER 0.9147
112 25F 0.9146
113 AGI 0.9146
114 LVY 0.9143
115 4L2 0.9143
116 S0G 0.9141
117 CTE 0.9140
118 NYJ 0.9140
119 ITW 0.9139
120 833 0.9137
121 NKI 0.9136
122 6DQ 0.9134
123 FCD 0.9131
124 TI7 0.9131
125 96Z 0.9129
126 NAL 0.9128
127 SZ5 0.9123
128 H75 0.9121
129 4AU 0.9120
130 3F4 0.9120
131 6C9 0.9115
132 Q0K 0.9115
133 QR2 0.9108
134 9BF 0.9106
135 28A 0.9105
136 EXG 0.9105
137 TMG 0.9105
138 N7I 0.9103
139 VJJ 0.9102
140 KP2 0.9098
141 1SF 0.9098
142 X6W 0.9096
143 VT3 0.9094
144 U4J 0.9093
145 1XS 0.9093
146 AZY 0.9093
147 TR4 0.9089
148 H4B 0.9089
149 HA6 0.9086
150 A6W 0.9085
151 JMG 0.9084
152 M3W 0.9084
153 LJ3 0.9082
154 G6P 0.9081
155 U7E 0.9081
156 XCG 0.9078
157 15Q 0.9076
158 6J3 0.9075
159 4K2 0.9075
160 YE7 0.9074
161 CIY 0.9073
162 PE2 0.9073
163 W8L 0.9070
164 D64 0.9068
165 L2K 0.9067
166 H2W 0.9066
167 6QT 0.9065
168 1V3 0.9064
169 QKU 0.9062
170 2P3 0.9059
171 5F1 0.9058
172 BPY 0.9058
173 CDJ 0.9058
174 2LX 0.9055
175 3Y7 0.9055
176 DDC 0.9054
177 9UL 0.9053
178 78P 0.9049
179 AMR 0.9049
180 1FE 0.9047
181 RGK 0.9047
182 MXD 0.9045
183 DTR 0.9043
184 H35 0.9043
185 CUQ 0.9043
186 F18 0.9041
187 RCV 0.9040
188 3IL 0.9040
189 DAH 0.9039
190 5E4 0.9039
191 AJD 0.9039
192 68B 0.9038
193 SOV 0.9038
194 LEL 0.9036
195 S0D 0.9034
196 272 0.9031
197 3SU 0.9028
198 1ZC 0.9027
199 YTX 0.9027
200 B4O 0.9026
201 3AK 0.9026
202 KYN 0.9026
203 IQW 0.9026
204 BZE 0.9025
205 0FS 0.9019
206 X2M 0.9019
207 3JC 0.9019
208 S7D 0.9019
209 SSY 0.9016
210 FF2 0.9015
211 HHV 0.9015
212 XDN XYP 0.9015
213 AJ4 0.9015
214 AP6 0.9014
215 CWE 0.9014
216 0OO 0.9012
217 531 0.9012
218 FY8 0.9012
219 YE6 0.9011
220 OX2 0.9011
221 56N 0.9010
222 5JT 0.9009
223 A9B 0.9008
224 6J5 0.9008
225 PLP 0.9008
226 DHC 0.9007
227 ZIP 0.9007
228 XYP XDN 0.9007
229 PUR 0.9003
230 AVX 0.9002
231 8CC 0.9000
232 P4T 0.8998
233 FC2 0.8997
234 XDK 0.8997
235 M01 0.8994
236 AC2 0.8993
237 4NR 0.8991
238 GNG 0.8991
239 7ZL 0.8989
240 0FR 0.8989
241 4CN 0.8989
242 I2E 0.8989
243 8OE 0.8989
244 M5H 0.8987
245 6C5 0.8987
246 DE7 0.8985
247 3VQ 0.8984
248 P9I 0.8984
249 A4V 0.8983
250 6MW 0.8982
251 Q5M 0.8981
252 HO6 0.8980
253 EAT 0.8974
254 CC6 0.8974
255 LWS 0.8973
256 HBI 0.8970
257 ID8 0.8969
258 JFS 0.8969
259 ZME 0.8967
260 6JO 0.8967
261 TCC 0.8967
262 E9L 0.8966
263 MMS 0.8966
264 EQW 0.8964
265 848 0.8963
266 NPA 0.8963
267 LI7 0.8962
268 6ZW 0.8960
269 6C8 0.8958
270 42R 0.8958
271 ADN 0.8957
272 M02 0.8956
273 ODK 0.8956
274 ALE 0.8955
275 3VW 0.8953
276 39Z 0.8952
277 2LT 0.8952
278 3IP 0.8952
279 B2T 0.8952
280 ING 0.8952
281 NU3 0.8948
282 BZM 0.8948
283 6TJ 0.8947
284 CL9 0.8947
285 CDY 0.8947
286 XYP XYP 0.8946
287 14W 0.8946
288 C0H 0.8944
289 EVO 0.8943
290 K80 0.8942
291 BBY 0.8939
292 XDL XYP 0.8938
293 5WK 0.8937
294 DTE 0.8936
295 U13 0.8934
296 FZM 0.8934
297 EQA 0.8934
298 5ER 0.8933
299 ACE PHE 0.8933
300 3D1 0.8932
301 28B 0.8931
302 4GP 0.8931
303 IYR 0.8930
304 N1E 0.8929
305 FHV 0.8927
306 HKK 0.8925
307 KLE 0.8924
308 BB4 0.8924
309 SLY 0.8923
310 1V4 0.8923
311 5TO 0.8923
312 EAJ 0.8921
313 TIA 0.8921
314 MJW 0.8920
315 0ON 0.8920
316 22L 0.8919
317 ARJ 0.8919
318 A51 0.8919
319 N2M 0.8918
320 LLT 0.8917
321 KCH 0.8914
322 ET0 0.8914
323 D3G 0.8911
324 AOY 0.8909
325 0GA 0.8909
326 6NJ 0.8907
327 B5A 0.8907
328 BG6 0.8906
329 RDV 0.8906
330 DBS 0.8905
331 3WL 0.8905
332 7VY 0.8904
333 0OP 0.8902
334 BVS 0.8902
335 6BK 0.8901
336 5FD 0.8901
337 6FG 0.8901
338 RQD 0.8900
339 60L 0.8898
340 JO5 0.8898
341 3WK 0.8896
342 8D6 0.8895
343 NOC 0.8894
344 FHI 0.8892
345 9FH 0.8891
346 51Y 0.8891
347 5V7 0.8890
348 3IB 0.8890
349 O9Q 0.8889
350 GZ2 0.8888
351 DX7 0.8887
352 7G0 0.8885
353 P2L 0.8885
354 2FA 0.8884
355 1AJ 0.8884
356 1DA 0.8883
357 Y70 0.8881
358 6XC 0.8881
359 NQ7 0.8881
360 XIL 0.8880
361 5WN 0.8880
362 92G 0.8880
363 SU9 0.8880
364 GNV 0.8880
365 KLV 0.8879
366 9F8 0.8878
367 TLF 0.8878
368 N1Y 0.8878
369 RK4 0.8876
370 NAR 0.8875
371 CHQ 0.8874
372 0OY 0.8874
373 MPP 0.8874
374 5C1 0.8872
375 MEX 0.8871
376 3L1 0.8870
377 YOF 0.8869
378 C9M 0.8869
379 4EU 0.8868
380 F6P 0.8868
381 ASE 0.8867
382 KMY 0.8867
383 EF2 0.8866
384 D2G 0.8866
385 SKF 0.8864
386 O9Z 0.8862
387 3QI 0.8862
388 CMG 0.8861
389 8CV 0.8860
390 CTN 0.8860
391 FMQ 0.8859
392 52F 0.8857
393 3RP 0.8856
394 MZR 0.8855
395 DFV 0.8855
396 4ZF 0.8854
397 GMP 0.8854
398 977 0.8853
399 XYS XYP 0.8853
400 3EB 0.8849
401 ETV 0.8849
402 11X 0.8849
403 U14 0.8848
404 3B4 0.8847
405 AD3 0.8845
406 MMJ 0.8843
407 3CX 0.8842
408 A7Q 0.8842
409 5KN 0.8841
410 0NX 0.8840
411 6HX 0.8838
412 S8D 0.8837
413 JPQ 0.8837
414 6H2 0.8836
415 BP3 0.8834
416 XYS XYS 0.8833
417 CX4 0.8833
418 5ZM 0.8832
419 4R1 0.8832
420 2GD 0.8832
421 M3E 0.8832
422 7O4 0.8831
423 2FD 0.8830
424 108 0.8829
425 Y3J 0.8828
426 IOS 0.8828
427 WL3 0.8828
428 C0W 0.8825
429 5WT 0.8822
430 5I5 0.8822
431 D1G 0.8821
432 9PL 0.8819
433 7NU 0.8819
434 1BW 0.8818
435 GO8 0.8817
436 VXX 0.8815
437 OUA 0.8815
438 ISJ 0.8812
439 26C 0.8811
440 6GP 0.8811
441 LRW 0.8811
442 12R 0.8810
443 S7V 0.8810
444 78U 0.8810
445 22T 0.8810
446 W29 0.8809
447 MUX 0.8808
448 6DH 0.8805
449 II4 0.8805
450 ZEZ 0.8802
451 5H6 0.8799
452 PTB 0.8797
453 536 0.8797
454 9GP 0.8796
455 ERZ 0.8796
456 4XF 0.8794
457 MDR 0.8793
458 G30 0.8792
459 ZMG 0.8791
460 NTF 0.8790
461 LZ5 0.8790
462 GA2 0.8790
463 IK1 0.8789
464 6HP 0.8789
465 8HH 0.8786
466 3WO 0.8784
467 3WN 0.8784
468 79W 0.8783
469 IMH 0.8782
470 OLU 0.8782
471 E9S 0.8782
472 TOH 0.8782
473 NW1 0.8782
474 O9T 0.8779
475 5UD 0.8778
476 IMK 0.8777
477 9X3 0.8774
478 PW1 0.8773
479 7VF 0.8773
480 SGW 0.8772
481 IDZ 0.8772
482 MBP 0.8771
483 M4N 0.8771
484 2KU 0.8771
485 6PB 0.8771
486 XYP XYS 0.8769
487 FYR 0.8768
488 5CD 0.8767
489 5O5 0.8767
490 YIH 0.8767
491 Q2S 0.8766
492 C9E 0.8766
493 MUR 0.8766
494 TU0 0.8759
495 H70 0.8758
496 BY5 0.8756
497 4BX 0.8756
498 FPL 0.8755
499 NOS 0.8754
500 UN3 0.8753
501 PZ8 0.8753
502 D8Q 0.8751
503 PLR 0.8748
504 2O6 0.8748
505 7R4 0.8748
506 H2B 0.8746
507 GLY PHE 0.8744
508 F1X 0.8743
509 CR1 0.8743
510 AZC 0.8741
511 OA4 0.8741
512 NIP 0.8741
513 AKD 0.8738
514 X11 0.8738
515 GNW 0.8736
516 RAB 0.8736
517 2DL 0.8735
518 5S9 0.8734
519 ZSP 0.8732
520 91F 0.8731
521 U12 0.8731
522 657 0.8729
523 0XR 0.8728
524 C53 0.8727
525 TPM 0.8726
526 5VU 0.8721
527 ZYV 0.8721
528 TB8 0.8721
529 8UY 0.8720
530 GLP 0.8720
531 WCU 0.8720
532 R9G 0.8720
533 RGG 0.8719
534 ZIQ 0.8718
535 3DE 0.8716
536 IQ5 0.8714
537 XTS 0.8713
538 EYA 0.8712
539 MJ5 0.8711
540 54E 0.8708
541 BMC 0.8707
542 A63 0.8706
543 5GT 0.8703
544 HJH 0.8703
545 1QP 0.8702
546 TA6 0.8699
547 9F5 0.8699
548 6DE 0.8698
549 GZV 0.8697
550 V15 0.8695
551 JVD 0.8689
552 D9Z 0.8688
553 CK2 0.8688
554 DCN 0.8687
555 4FE 0.8686
556 89J 0.8685
557 8NX 0.8684
558 PMP 0.8684
559 TSR 0.8683
560 EES 0.8683
561 NIF 0.8682
562 EYM 0.8681
563 1BY 0.8680
564 H4E 0.8679
565 MPV 0.8678
566 S7S 0.8678
567 JOB 0.8676
568 RUG 0.8675
569 IA2 0.8675
570 J38 0.8674
571 6L6 0.8674
572 LNN 0.8672
573 GAT 0.8672
574 C0Y 0.8670
575 5DE 0.8669
576 BGP 0.8668
577 JF8 0.8667
578 OJD 0.8666
579 3AD 0.8662
580 AYS 0.8662
581 LHY 0.8662
582 HQJ 0.8660
583 NAG 0.8660
584 ONR 0.8660
585 GB4 0.8658
586 GF4 0.8657
587 KLS 0.8653
588 4AB 0.8652
589 AEH 0.8652
590 0J4 0.8651
591 6CR 0.8651
592 6EL 0.8651
593 JGB 0.8650
594 3TC 0.8649
595 37E 0.8642
596 CXA 0.8639
597 CH8 0.8638
598 EYY 0.8638
599 BC3 0.8637
600 SYE 0.8637
601 UN4 0.8635
602 VFM 0.8632
603 TJM 0.8631
604 AJ6 0.8627
605 08C 0.8627
606 NPL 0.8626
607 CK1 0.8623
608 7MX 0.8621
609 27F 0.8621
610 5RP 0.8621
611 EYJ 0.8617
612 397 0.8616
613 D1Y 0.8613
614 8MP 0.8612
615 CU0 0.8612
616 7PJ 0.8611
617 7MW 0.8610
618 UL1 0.8608
619 A4D 0.8608
620 WG8 0.8607
621 1A5 0.8605
622 BQ2 0.8604
623 D25 0.8603
624 T2D 0.8600
625 IPO 0.8599
626 6Q3 0.8598
627 VGS 0.8598
628 FWB 0.8593
629 GRX 0.8590
630 DCF 0.8580
631 3D3 0.8580
632 NEU 0.8578
633 2NJ 0.8574
634 Q9T 0.8572
635 5OR 0.8570
636 4Z1 0.8568
637 7EL 0.8567
638 6TZ 0.8566
639 36Z 0.8564
640 4UO 0.8558
641 OSB 0.8553
642 S62 0.8553
643 MW5 0.8553
644 2JM 0.8552
645 4E5 0.8545
646 1KN 0.8544
647 92Y 0.8537
648 M1Z 0.8534
649 H7Y 0.8534
650 TT4 0.8528
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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