Receptor
PDB id Resolution Class Description Source Keywords
5ALD 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:1548;
A:1549;
 Invalid;
Invalid;
 none;
none;
 submit data
78.133 C2 H6 O S CS(=O...
SO4 A:1550;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
FCW A:1551;
 Valid;
 none;
 ic50 = 1.08 uM
215.291 C14 H17 N O c1cc2...
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: FCW; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FCW 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: FCW; Similar ligands found: 761
No: Ligand Similarity coefficient
1 0UL 0.9683
2 0OK 0.9610
3 7EH 0.9595
4 QME 0.9589
5 4CN 0.9557
6 833 0.9534
7 PIQ 0.9515
8 D25 0.9506
9 F40 0.9496
10 EV2 0.9468
11 2JX 0.9464
12 FT6 0.9447
13 5B2 0.9427
14 KWB 0.9424
15 LIG 0.9421
16 GJG 0.9412
17 2P3 0.9396
18 6DQ 0.9387
19 NAL 0.9386
20 0DF 0.9386
21 DBE 0.9386
22 M4N 0.9367
23 RSV 0.9353
24 5S9 0.9351
25 TRP 0.9349
26 Q8D 0.9338
27 7L4 0.9338
28 9JT 0.9337
29 G14 0.9324
30 Q8G 0.9321
31 0OO 0.9312
32 6QT 0.9311
33 1HP 0.9309
34 363 0.9300
35 PQS 0.9298
36 FY8 0.9296
37 I2E 0.9295
38 XI7 0.9288
39 2GQ 0.9285
40 C4E 0.9284
41 3F4 0.9282
42 25F 0.9281
43 K7H 0.9279
44 RGK 0.9278
45 XIF XYP 0.9277
46 5TO 0.9276
47 SZ5 0.9275
48 8OB 0.9274
49 KP2 0.9273
50 28A 0.9272
51 5E5 0.9270
52 3SU 0.9268
53 0ON 0.9259
54 4FF 0.9258
55 DFL 0.9258
56 A6W 0.9256
57 NIF 0.9251
58 L1T 0.9247
59 6P3 0.9245
60 L2K 0.9239
61 NPS 0.9236
62 WLH 0.9235
63 5NN 0.9235
64 AVA 0.9234
65 S0D 0.9233
66 EYY 0.9231
67 7EL 0.9231
68 1V4 0.9226
69 8CC 0.9226
70 108 0.9225
71 ITW 0.9223
72 DX2 0.9221
73 LR2 0.9218
74 397 0.9212
75 AVX 0.9211
76 H75 0.9211
77 WCU 0.9210
78 OLU 0.9207
79 AP6 0.9205
80 D64 0.9204
81 ZZA 0.9204
82 A7Q 0.9203
83 FYR 0.9203
84 1FE 0.9202
85 II4 0.9201
86 9CE 0.9201
87 3DE 0.9199
88 6FG 0.9196
89 122 0.9195
90 BMZ 0.9195
91 CR4 0.9195
92 DXK 0.9194
93 P4L 0.9194
94 14N 0.9191
95 AJG 0.9191
96 LZ5 0.9189
97 4NR 0.9188
98 JSX 0.9187
99 IQW 0.9179
100 1V3 0.9179
101 4AU 0.9177
102 KLE 0.9175
103 TPM 0.9171
104 XYP XYP 0.9169
105 RCV 0.9168
106 PQM 0.9167
107 OA4 0.9166
108 D1G 0.9165
109 EQW 0.9164
110 JMG 0.9162
111 47V 0.9160
112 XYP XIF 0.9158
113 4GU 0.9158
114 N2Y 0.9157
115 3D8 0.9157
116 54E 0.9155
117 531 0.9153
118 120 0.9151
119 HH6 0.9149
120 UN3 0.9147
121 Y3L 0.9145
122 3GX 0.9143
123 SNJ 0.9141
124 J84 0.9138
125 6C8 0.9137
126 4G2 0.9136
127 3VQ 0.9135
128 5C1 0.9135
129 XCG 0.9133
130 L5D 0.9132
131 MKN 0.9131
132 9JH 0.9131
133 0SY 0.9127
134 A9B 0.9126
135 XDL XYP 0.9125
136 CC5 0.9122
137 0K7 0.9122
138 TCC 0.9121
139 109 0.9121
140 NPX 0.9121
141 20D 0.9120
142 S1D 0.9120
143 SWX 0.9120
144 4I8 0.9118
145 M78 0.9114
146 848 0.9111
147 1V1 0.9111
148 P2L 0.9110
149 5O6 0.9109
150 BZM 0.9109
151 T1N 0.9108
152 68B 0.9108
153 K48 0.9104
154 RKN 0.9102
155 MJW 0.9102
156 4AF 0.9101
157 7ZO 0.9100
158 6H2 0.9100
159 0NJ 0.9099
160 ODK 0.9098
161 A73 0.9097
162 5DE 0.9097
163 RNK 0.9096
164 5NR 0.9096
165 HMZ 0.9095
166 XYP XDN 0.9092
167 AZY 0.9092
168 4CF 0.9091
169 YE6 0.9090
170 NK5 0.9089
171 2QU 0.9087
172 H4B 0.9087
173 KPV 0.9086
174 3QI 0.9083
175 EYJ 0.9081
176 72D 0.9081
177 XDN XYP 0.9080
178 DDC 0.9080
179 AU8 0.9078
180 KW7 0.9078
181 SOJ 0.9076
182 NKI 0.9075
183 F4U 0.9075
184 272 0.9075
185 LL1 0.9072
186 6JO 0.9072
187 PPN 0.9071
188 YIP 0.9070
189 1EB 0.9070
190 JOB 0.9069
191 VJJ 0.9068
192 RDV 0.9066
193 NIY 0.9066
194 27K 0.9066
195 XYS XYS 0.9064
196 1Q4 0.9064
197 1KN 0.9064
198 90M 0.9064
199 9FH 0.9062
200 4FC 0.9061
201 P93 0.9060
202 ERZ 0.9059
203 SSY 0.9059
204 LVY 0.9056
205 7N8 0.9056
206 EF2 0.9055
207 TMG 0.9055
208 GEN 0.9055
209 CU8 0.9055
210 QIV 0.9055
211 VT3 0.9054
212 CUT 0.9053
213 VM1 0.9052
214 3IP 0.9051
215 C0W 0.9051
216 BXZ 0.9050
217 M3W 0.9050
218 4EU 0.9050
219 IOP 0.9048
220 TCL 0.9048
221 A5K 0.9047
222 ZTW 0.9047
223 N9M 0.9047
224 LC1 0.9046
225 5OR 0.9045
226 YIE 0.9045
227 RKV 0.9041
228 0A1 0.9040
229 A4N 0.9039
230 LWS 0.9039
231 LZJ 0.9038
232 BVS 0.9037
233 2D2 0.9037
234 JPQ 0.9037
235 657 0.9036
236 YE7 0.9036
237 DFV 0.9036
238 HLP 0.9035
239 Q4G 0.9034
240 91F 0.9034
241 ESE 0.9033
242 AUV 0.9033
243 LFQ 0.9033
244 CBE 0.9032
245 WVV 0.9032
246 NQ7 0.9030
247 JGY 0.9028
248 08C 0.9026
249 NIR 0.9025
250 DAH 0.9024
251 VC3 0.9021
252 121 0.9021
253 801 0.9021
254 NYJ 0.9018
255 5F1 0.9018
256 8OE 0.9018
257 1R5 0.9017
258 CUH 0.9016
259 SNV 0.9015
260 Q0K 0.9014
261 FZM 0.9014
262 9BF 0.9013
263 IQQ 0.9013
264 H35 0.9012
265 IQ5 0.9012
266 DCN 0.9012
267 LTN 0.9011
268 KF5 0.9010
269 E6Q 0.9010
270 JVD 0.9008
271 3IB 0.9008
272 LR8 0.9003
273 0MB 0.9002
274 THU 0.9001
275 PZX 0.9001
276 S45 0.9000
277 6EL 0.9000
278 B5A 0.8999
279 EUE 0.8998
280 CDJ 0.8998
281 5WK 0.8998
282 B41 0.8998
283 LI7 0.8996
284 AWE 0.8995
285 D2G 0.8995
286 VBC 0.8995
287 27M 0.8993
288 5H6 0.8993
289 4UM 0.8992
290 ZRK 0.8992
291 6C5 0.8991
292 XIL 0.8990
293 WV7 0.8990
294 1A5 0.8989
295 GB4 0.8989
296 7O4 0.8989
297 8D6 0.8988
298 4Z9 0.8986
299 ZSP 0.8986
300 HBI 0.8985
301 BBY 0.8984
302 1Q1 0.8983
303 AGI 0.8981
304 FB4 0.8980
305 JFS 0.8980
306 FCD 0.8980
307 FMQ 0.8980
308 4Z1 0.8980
309 A4T 0.8978
310 J4K 0.8976
311 22L 0.8975
312 EAT 0.8975
313 11X 0.8975
314 52F 0.8974
315 8EU 0.8974
316 7FU 0.8974
317 15Q 0.8973
318 2L1 0.8971
319 LP8 0.8970
320 22M 0.8969
321 EUH 0.8969
322 EXG 0.8968
323 W8L 0.8967
324 YZ9 0.8967
325 5M2 0.8967
326 N1E 0.8966
327 57D 0.8966
328 96Z 0.8965
329 5V7 0.8965
330 TXW 0.8964
331 4AB 0.8964
332 6DE 0.8963
333 PTB 0.8963
334 4L2 0.8962
335 SJR 0.8962
336 3D1 0.8961
337 S0E 0.8961
338 P9E 0.8959
339 FHV 0.8959
340 6C9 0.8959
341 23M 0.8959
342 XK0 0.8958
343 BMC 0.8958
344 124 0.8957
345 8V8 0.8955
346 RVE 0.8954
347 SYE 0.8951
348 9UL 0.8950
349 D26 0.8950
350 90G 0.8950
351 3IL 0.8950
352 M5H 0.8950
353 XYP XYS 0.8950
354 8YH 0.8949
355 EES 0.8946
356 51Y 0.8946
357 3JC 0.8946
358 TI7 0.8945
359 EZL 0.8944
360 W23 0.8941
361 MI2 0.8940
362 3WL 0.8940
363 HC4 0.8939
364 H7S 0.8939
365 G2V 0.8939
366 AOY 0.8938
367 TCR 0.8937
368 S7G 0.8936
369 CUQ 0.8936
370 STV 0.8935
371 92O 0.8931
372 KLS 0.8930
373 5TT 0.8929
374 ADN 0.8929
375 5ZM 0.8923
376 RF2 0.8923
377 7G0 0.8923
378 7AP 0.8921
379 OJD 0.8921
380 YIH 0.8921
381 5AD 0.8919
382 MPU 0.8919
383 5ER 0.8919
384 2PK 0.8918
385 X6P 0.8918
386 9AG 0.8916
387 E9L 0.8916
388 49P 0.8916
389 ZIQ 0.8915
390 3CA 0.8915
391 22F 0.8913
392 MMS 0.8912
393 1BW 0.8912
394 MUK 0.8910
395 3AK 0.8910
396 Y0V 0.8910
397 9FG 0.8910
398 XYS XYP 0.8909
399 6C4 0.8909
400 5WN 0.8908
401 7G1 0.8907
402 KWV 0.8905
403 789 0.8903
404 47X 0.8903
405 J27 0.8903
406 J1K 0.8900
407 BQ2 0.8899
408 1AJ 0.8898
409 2PV 0.8898
410 3EB 0.8898
411 YOF 0.8896
412 5VU 0.8895
413 E3X 0.8895
414 JF5 0.8894
415 1XS 0.8894
416 22T 0.8894
417 5O5 0.8893
418 0OM 0.8893
419 CT0 0.8891
420 TGW 0.8891
421 A8K 0.8891
422 J38 0.8889
423 FER 0.8889
424 URI 0.8888
425 BIO 0.8887
426 S7V 0.8887
427 5GT 0.8886
428 S7D 0.8885
429 NAR 0.8884
430 0FR 0.8883
431 EMU 0.8880
432 X48 0.8880
433 TYR 0.8879
434 U55 0.8879
435 3VX 0.8878
436 1Q2 0.8878
437 H2W 0.8878
438 TQ3 0.8877
439 PZ8 0.8876
440 4YE 0.8875
441 ENO 0.8874
442 L15 0.8873
443 LRW 0.8873
444 PLP 0.8872
445 5OO 0.8871
446 F02 0.8869
447 7ZL 0.8866
448 B4L 0.8865
449 42R 0.8865
450 AJ6 0.8864
451 6NZ 0.8862
452 AJ4 0.8862
453 DTR 0.8861
454 1OT 0.8860
455 4ZF 0.8859
456 L3L 0.8859
457 TEF 0.8859
458 0OL 0.8859
459 0LA 0.8858
460 JA5 0.8858
461 0GA 0.8858
462 536 0.8857
463 1SF 0.8856
464 A51 0.8854
465 26C 0.8854
466 IDZ 0.8854
467 HDI 0.8852
468 EXR 0.8851
469 S0G 0.8850
470 S46 0.8848
471 6XC 0.8847
472 KYN 0.8844
473 MJ5 0.8841
474 JF8 0.8841
475 U13 0.8841
476 C2M 0.8840
477 LZ4 0.8839
478 6ZX 0.8838
479 3WJ 0.8837
480 2OX 0.8836
481 Y70 0.8836
482 X2M 0.8835
483 4NP 0.8835
484 XEV 0.8834
485 5UD 0.8834
486 428 0.8834
487 5SJ 0.8834
488 DHC 0.8830
489 0OY 0.8829
490 TYP 0.8829
491 6MW 0.8828
492 AMR 0.8828
493 3VR 0.8827
494 YF3 0.8827
495 TFQ 0.8826
496 A5Q 0.8825
497 6WR 0.8824
498 NVS 0.8824
499 AJ1 0.8823
500 OQC 0.8822
501 PFF 0.8822
502 9VQ 0.8821
503 36M 0.8821
504 NY4 0.8820
505 D1Y 0.8820
506 1FL 0.8820
507 KLV 0.8818
508 EPE 0.8818
509 0NX 0.8817
510 F18 0.8816
511 AD6 0.8816
512 O9Q 0.8816
513 OUA 0.8815
514 4BX 0.8815
515 BGK 0.8813
516 1ZC 0.8813
517 9NB 0.8811
518 ZIP 0.8811
519 H2B 0.8811
520 2UD 0.8810
521 TJM 0.8810
522 O9Z 0.8810
523 WDW 0.8809
524 83D 0.8808
525 FPL 0.8808
526 4K2 0.8807
527 40N 0.8807
528 BHS 0.8807
529 OA1 0.8806
530 1ER 0.8805
531 NEO 0.8804
532 SX2 0.8804
533 IEE 0.8803
534 4BF 0.8802
535 PTR 0.8801
536 KMP 0.8801
537 1CY 0.8800
538 6J5 0.8800
539 3WK 0.8798
540 0X2 0.8796
541 VUP 0.8796
542 LTT 0.8796
543 S0A 0.8795
544 NFZ 0.8794
545 ZEC 0.8793
546 CWE 0.8791
547 ZEZ 0.8788
548 YI6 0.8786
549 613 0.8786
550 GHQ 0.8786
551 ENG 0.8785
552 A6Z 0.8783
553 F4K 0.8783
554 4OG 0.8782
555 6JM 0.8781
556 4YZ 0.8781
557 A7H 0.8780
558 JAH 0.8779
559 WA2 0.8778
560 2L2 0.8777
561 97K 0.8777
562 SJK 0.8777
563 A8D 0.8777
564 NAG 0.8776
565 S0B 0.8775
566 ZEA 0.8774
567 CFA 0.8773
568 IS2 0.8773
569 IAC 0.8771
570 GJB 0.8770
571 3WO 0.8766
572 3WN 0.8766
573 9KZ 0.8766
574 CTE 0.8765
575 L02 0.8765
576 IOS 0.8765
577 DX7 0.8764
578 1HR 0.8762
579 MIL 0.8762
580 0J4 0.8761
581 A05 0.8761
582 S0F 0.8760
583 LU2 0.8760
584 RFZ 0.8758
585 6BK 0.8758
586 DVK 0.8758
587 Z21 0.8756
588 KMY 0.8755
589 EYM 0.8754
590 U4J 0.8753
591 IMH 0.8752
592 3TC 0.8752
593 AD3 0.8750
594 6DH 0.8749
595 FC2 0.8749
596 ZRL 0.8748
597 Q5M 0.8747
598 2GE 0.8747
599 PNP 0.8747
600 Y4L 0.8747
601 NOC 0.8746
602 FL8 0.8746
603 DBS 0.8746
604 A9K 0.8745
605 SKF 0.8745
606 60L 0.8744
607 EQA 0.8744
608 TCT 0.8744
609 A63 0.8743
610 BSA 0.8743
611 P81 0.8742
612 EI1 0.8742
613 FTV 0.8742
614 3VW 0.8740
615 NXB 0.8739
616 4FE 0.8738
617 IYR 0.8738
618 PMP 0.8737
619 P4T 0.8737
620 ARJ 0.8737
621 3CX 0.8736
622 205 0.8736
623 0XR 0.8735
624 BPY 0.8735
625 HA6 0.8734
626 MP5 0.8733
627 MDR 0.8733
628 CX4 0.8730
629 VIB 0.8730
630 CHQ 0.8729
631 JO5 0.8729
632 HPX 0.8729
633 A18 0.8726
634 5FD 0.8725
635 5I5 0.8724
636 MXD 0.8722
637 27F 0.8721
638 DTE 0.8718
639 GB5 0.8717
640 7KE 0.8716
641 4MB 0.8716
642 4FP 0.8715
643 RYY 0.8715
644 HX8 0.8713
645 K3D 0.8713
646 P80 0.8713
647 GFE 0.8713
648 TIA 0.8711
649 DTY 0.8711
650 16Z 0.8710
651 9H2 0.8708
652 0QA 0.8707
653 PLR 0.8706
654 1OU 0.8706
655 FF2 0.8705
656 37E 0.8705
657 7MW 0.8699
658 2QC 0.8699
659 5CD 0.8695
660 AKD 0.8695
661 9X3 0.8694
662 MUX 0.8694
663 BSU 0.8689
664 PMM 0.8688
665 A4Q 0.8688
666 92Y 0.8685
667 ET0 0.8685
668 D9Z 0.8684
669 AC2 0.8684
670 5CK 0.8683
671 3R4 0.8680
672 80G 0.8679
673 B15 0.8678
674 CP6 0.8677
675 BXS 0.8676
676 G6P 0.8676
677 Z70 0.8673
678 OSP 0.8673
679 ESJ 0.8672
680 14W 0.8671
681 TSR 0.8670
682 FNT 0.8668
683 KXN 0.8668
684 S62 0.8668
685 FZ0 0.8667
686 92G 0.8666
687 15N 0.8661
688 FM2 0.8660
689 HHB 0.8659
690 7FZ 0.8656
691 ASE 0.8655
692 LJ5 0.8654
693 3L1 0.8653
694 JB8 0.8651
695 1UZ 0.8650
696 3D3 0.8649
697 Q11 0.8649
698 LL2 0.8648
699 K4V 0.8648
700 LJ4 0.8648
701 08D 0.8645
702 TBN 0.8645
703 OSY 0.8643
704 3XR 0.8642
705 KHP 0.8642
706 5CQ 0.8641
707 BVA 0.8641
708 MQR 0.8640
709 QS4 0.8637
710 M77 0.8635
711 4YF 0.8634
712 RYV 0.8633
713 IBP 0.8632
714 SQV 0.8630
715 Q2S 0.8630
716 ETV 0.8630
717 B21 0.8630
718 CC6 0.8630
719 D8Q 0.8628
720 U7E 0.8628
721 6ZW 0.8626
722 C82 0.8625
723 5RP 0.8620
724 EYA 0.8617
725 8NX 0.8610
726 492 0.8610
727 O9T 0.8608
728 HVE 0.8606
729 SU9 0.8605
730 JDN 0.8603
731 26A 0.8603
732 JHY 0.8602
733 FT3 0.8600
734 79W 0.8600
735 F91 0.8596
736 Z25 0.8595
737 GNW 0.8593
738 NOS 0.8590
739 2LT 0.8590
740 0RY 0.8587
741 A6P 0.8586
742 78P 0.8585
743 68A 0.8576
744 QBP 0.8574
745 KCH 0.8573
746 H0V 0.8573
747 0J2 0.8568
748 F6R 0.8562
749 G8V 0.8561
750 MPP 0.8560
751 CPZ 0.8554
752 HHV 0.8549
753 JPB 0.8546
754 TC8 0.8540
755 GZV 0.8540
756 LJ1 0.8535
757 HMO 0.8533
758 MZR 0.8520
759 3AD 0.8520
760 S8P 0.8518
761 VGV 0.8507
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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