Receptor
PDB id Resolution Class Description Source Keywords
5all 2.2 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
II6 A:1552;
Valid;
none;
ic50 = 2.678 uM
157.253 C9 H19 N O C[C@@...
SO4 A:1550;
A:1549;
A:1548;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
DMS A:1551;
A:1553;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
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: II6; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 II6 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: II6; Similar ligands found: 664
No: Ligand Similarity coefficient
1 KIB 0.9935
2 PDC 0.9624
3 URC 0.9620
4 ZZ3 0.9611
5 M1E 0.9608
6 3MB 0.9590
7 OW4 0.9589
8 2A7 0.9585
9 3DM 0.9577
10 ORO 0.9550
11 9DG 0.9546
12 HLD 0.9541
13 S76 0.9532
14 AS3 0.9517
15 V55 0.9517
16 D1X 0.9514
17 OVM 0.9504
18 KIA 0.9500
19 OVP 0.9500
20 GUN 0.9500
21 XAN 0.9491
22 8TX 0.9484
23 0GZ 0.9474
24 FYU 0.9474
25 ZZT 0.9471
26 OXC 0.9463
27 FOT 0.9446
28 F12 0.9429
29 R8S 0.9411
30 C2U 0.9406
31 T6C 0.9396
32 UAN 0.9383
33 3NT 0.9383
34 AW5 0.9383
35 PD2 0.9382
36 DOR 0.9374
37 QSH 0.9362
38 DIU 0.9361
39 AUD 0.9360
40 HH5 0.9356
41 6UA 0.9355
42 TBP 0.9354
43 MS9 0.9353
44 7VS 0.9352
45 34D 0.9348
46 TCZ 0.9347
47 7MH 0.9344
48 GTQ 0.9342
49 VNL 0.9333
50 GAB 0.9328
51 RD4 0.9328
52 HMU 0.9323
53 3Z7 0.9318
54 DNC 0.9318
55 OVV 0.9318
56 AKH 0.9308
57 2ZX 0.9302
58 F0J 0.9297
59 5ZE 0.9295
60 INE 0.9291
61 DIE 0.9288
62 IJZ 0.9285
63 5JL 0.9284
64 7WR 0.9283
65 C2A 0.9282
66 2AL 0.9282
67 EV0 0.9280
68 3HB 0.9276
69 HLZ 0.9273
70 54G 0.9272
71 ERH 0.9265
72 B55 0.9261
73 3MG 0.9258
74 42C 0.9257
75 Q6T 0.9255
76 I3A 0.9255
77 9TZ 0.9248
78 OTD 0.9243
79 4HC 0.9243
80 PXL 0.9241
81 75K 0.9238
82 5MK 0.9238
83 FP1 0.9234
84 MBG 0.9229
85 12M 0.9227
86 4XV 0.9225
87 XAZ 0.9224
88 GDE 0.9223
89 5RG 0.9223
90 5M0 0.9222
91 8WO 0.9221
92 AZA 0.9221
93 1XM 0.9220
94 9MG 0.9219
95 53C 0.9216
96 DBH 0.9213
97 BOA 0.9213
98 3HA 0.9209
99 YH7 0.9205
100 GV9 0.9205
101 LSA 0.9204
102 1P8 0.9203
103 AZG 0.9202
104 141 0.9202
105 FA0 0.9201
106 BTE 0.9196
107 M0Q 0.9196
108 FHN 0.9195
109 NCD 0.9193
110 FE DB1 0.9192
111 J9W 0.9192
112 4M4 0.9190
113 EUG 0.9190
114 13X 0.9189
115 6AP 0.9182
116 261 0.9178
117 5AN 0.9178
118 AX2 0.9177
119 M1H 0.9176
120 CFP 0.9175
121 OW7 0.9174
122 DX4 0.9174
123 4HM 0.9173
124 5JQ 0.9173
125 BR8 0.9172
126 1F1 0.9169
127 ICO 0.9169
128 3F0 0.9167
129 CCB 0.9166
130 A2F 0.9165
131 BZ3 0.9164
132 BGC 0.9163
133 VOH 0.9163
134 290 0.9162
135 KYA 0.9161
136 2DR 0.9161
137 6LW 0.9161
138 WDL 0.9161
139 B2J 0.9160
140 M0W 0.9157
141 DOB 0.9156
142 Q24 0.9155
143 D07 0.9155
144 GOX 0.9155
145 6GU 0.9153
146 BCP 0.9150
147 J9T 0.9147
148 IGA 0.9147
149 GCS 0.9145
150 ES2 0.9145
151 QPR 0.9143
152 DHK 0.9141
153 0CU 0.9140
154 5CU 0.9138
155 3AY 0.9137
156 VK3 0.9137
157 M2H 0.9136
158 5XC 0.9129
159 4M0 0.9128
160 47J 0.9125
161 JZ3 0.9124
162 BHA 0.9121
163 WCE 0.9120
164 Q88 0.9120
165 1X7 0.9120
166 4ZC 0.9118
167 A13 0.9114
168 DBJ 0.9114
169 FBU 0.9112
170 3XX 0.9111
171 6VD 0.9109
172 5NU 0.9106
173 TWO 0.9105
174 DA4 0.9105
175 ZWZ 0.9105
176 7ZE 0.9104
177 5RN 0.9100
178 M1Q 0.9099
179 GIV 0.9098
180 GLC 0.9096
181 8IG 0.9095
182 MJ2 0.9093
183 2ZQ 0.9093
184 3M0 0.9092
185 XQG 0.9089
186 4CS 0.9085
187 4TU 0.9085
188 G3F 0.9083
189 4XS 0.9083
190 0HO 0.9082
191 BTY 0.9080
192 JKZ 0.9078
193 NOJ 0.9076
194 HPA 0.9075
195 TRC 0.9075
196 GAL 0.9075
197 2H5 0.9074
198 IPZ 0.9072
199 3R6 0.9072
200 HJP 0.9071
201 329 0.9070
202 7HQ 0.9069
203 AMG 0.9067
204 8G0 0.9065
205 NMJ 0.9065
206 G4D 0.9063
207 3BZ 0.9063
208 IFM 0.9056
209 F81 0.9055
210 NFQ 0.9054
211 IHB 0.9050
212 NTM 0.9049
213 GTL 0.9048
214 G2H 0.9048
215 2FG 0.9046
216 BMA 0.9044
217 PFL 0.9042
218 DQU 0.9041
219 5HY 0.9040
220 P9P 0.9039
221 OKM 0.9039
222 CRS 0.9038
223 B62 0.9037
224 CHB 0.9036
225 8S0 0.9035
226 HQD 0.9033
227 7NI 0.9033
228 P3K 0.9032
229 CKU 0.9031
230 3IT 0.9030
231 SHA 0.9030
232 KBG 0.9029
233 AZF 0.9023
234 YIO 0.9017
235 SAL 0.9017
236 DIG 0.9015
237 HHA 0.9015
238 QSB 0.9015
239 DRL 0.9014
240 BE2 0.9012
241 GLY PRO 0.9011
242 PRZ 0.9006
243 5WX 0.9005
244 MO8 0.9003
245 5HN 0.9002
246 AX3 0.9002
247 23A 0.9001
248 5OB 0.9000
249 BZX 0.8999
250 Z5P 0.8999
251 3AB 0.8999
252 OXZ 0.8998
253 GLA 0.8998
254 YSO 0.8995
255 GIF 0.8994
256 DNF 0.8993
257 UEG 0.8993
258 FRU 0.8992
259 UNC 0.8990
260 SHG 0.8989
261 SXS 0.8987
262 EKN 0.8985
263 7ME 0.8985
264 2LP 0.8984
265 6OT 0.8984
266 M5K 0.8984
267 8XQ 0.8983
268 7B4 0.8983
269 8GC 0.8982
270 SYR 0.8982
271 KJU 0.8982
272 35C 0.8981
273 MEW 0.8980
274 FGZ 0.8980
275 TRA 0.8979
276 DFB 0.8979
277 AGK 0.8978
278 SX1 0.8977
279 KT7 0.8977
280 BK9 0.8974
281 GLY CYS 0.8974
282 ADE 0.8974
283 HX3 0.8971
284 V6F 0.8969
285 MAN 0.8969
286 149 0.8966
287 HGQ 0.8966
288 MMA 0.8966
289 4ME 0.8964
290 AJ2 0.8964
291 LFR 0.8963
292 AQO 0.8962
293 F31 0.8962
294 HMH 0.8960
295 AH8 0.8960
296 LGC 0.8958
297 QAT 0.8957
298 H76 0.8956
299 AIN 0.8954
300 FA6 0.8953
301 JKE 0.8953
302 LYL 0.8951
303 PHT 0.8949
304 1GN 0.8948
305 JTH 0.8946
306 AZ8 0.8945
307 5WY 0.8945
308 P4B 0.8943
309 M6N 0.8942
310 BRT 0.8940
311 JFJ 0.8940
312 1AL 0.8940
313 B53 0.8933
314 7HP 0.8933
315 PE0 0.8933
316 HXX 0.8932
317 URA 0.8931
318 4AA 0.8930
319 GT0 0.8929
320 AEH 0.8929
321 4H2 0.8928
322 KOJ 0.8928
323 AHR 0.8927
324 PXM 0.8926
325 M3T 0.8925
326 3MA 0.8924
327 EOL 0.8922
328 2FY 0.8919
329 23J 0.8919
330 B57 0.8919
331 SYA 0.8917
332 93K 0.8917
333 JIF 0.8916
334 JFD 0.8916
335 SF6 0.8915
336 44V 0.8913
337 DHB 0.8912
338 ASO 0.8910
339 NDM 0.8909
340 8GK 0.8909
341 PA1 0.8909
342 680 0.8906
343 P84 0.8904
344 GJS 0.8903
345 OMD 0.8902
346 CIT 0.8902
347 7VJ 0.8901
348 NK 0.8901
349 ONR 0.8899
350 AN0 0.8898
351 26D 0.8896
352 3OC 0.8895
353 PYG 0.8895
354 FUL 0.8894
355 3CH 0.8893
356 069 0.8893
357 24B 0.8890
358 SKM 0.8890
359 CWJ 0.8890
360 R8A 0.8890
361 6CS 0.8890
362 IPB 0.8889
363 MYJ 0.8887
364 9TW 0.8885
365 0R0 0.8885
366 TFU 0.8884
367 QBK 0.8883
368 82I 0.8882
369 LZM 0.8882
370 GM7 0.8881
371 NSG 0.8881
372 GNL 0.8881
373 VPR 0.8881
374 EMZ 0.8880
375 0LH 0.8880
376 UFV 0.8879
377 GZ8 0.8877
378 51R 0.8874
379 286 0.8872
380 H7Y 0.8872
381 ICT 0.8872
382 B3R 0.8871
383 MR1 0.8871
384 8WT 0.8868
385 QAS 0.8867
386 PEZ 0.8866
387 CWM 0.8864
388 2A9 0.8864
389 ZB1 0.8864
390 1LQ 0.8864
391 J01 0.8861
392 3AL 0.8861
393 0P6 0.8860
394 1XN 0.8859
395 5XB 0.8859
396 2ZM 0.8858
397 3U4 0.8858
398 PM6 0.8858
399 NGO 0.8857
400 6NI 0.8857
401 RIB 0.8855
402 GTR 0.8855
403 X6X 0.8852
404 7MU 0.8852
405 SF9 0.8850
406 ES6 0.8848
407 FBG 0.8847
408 G2F 0.8842
409 HHT 0.8842
410 9KH 0.8840
411 GCB 0.8839
412 94N 0.8838
413 ES0 0.8838
414 1P3 0.8838
415 ODO 0.8837
416 YQA 0.8833
417 IFL 0.8833
418 CIG 0.8832
419 SRO 0.8829
420 FUC 0.8829
421 K3Q 0.8829
422 BP1 0.8829
423 PSV 0.8828
424 LCN 0.8827
425 42A 0.8825
426 6MP 0.8825
427 GCU 0.8823
428 0GY 0.8823
429 XYL 0.8823
430 NFM 0.8822
431 4NC 0.8821
432 O7U 0.8820
433 DUB 0.8819
434 1DW 0.8819
435 4XR 0.8818
436 G5V 0.8818
437 6ME 0.8816
438 INO 0.8816
439 EDM 0.8815
440 KBB 0.8812
441 URF 0.8812
442 SWD 0.8809
443 6XI 0.8809
444 G6D 0.8809
445 FDK 0.8808
446 K5W 0.8807
447 ZZ8 0.8807
448 2MN 0.8807
449 TSS 0.8805
450 GLT 0.8805
451 6JN 0.8804
452 1U1 0.8803
453 AOR 0.8803
454 2EH 0.8801
455 O2A 0.8800
456 RCO 0.8800
457 284 0.8796
458 APZ 0.8796
459 A7W 0.8796
460 45L 0.8795
461 FCB 0.8793
462 6MH 0.8793
463 4AV 0.8792
464 MWP 0.8791
465 25W 0.8790
466 2D0 0.8789
467 TZE 0.8785
468 RM1 0.8784
469 DMJ 0.8783
470 KLW 0.8783
471 KP6 0.8782
472 MFB 0.8780
473 BDP 0.8779
474 TEP 0.8776
475 RM4 0.8775
476 TH7 0.8775
477 0W8 0.8774
478 BVF 0.8773
479 39U 0.8772
480 SJ5 0.8772
481 9HX 0.8771
482 60Q 0.8771
483 94W 0.8771
484 PZI 0.8770
485 2HO 0.8770
486 XCZ 0.8770
487 12B 0.8768
488 SR1 0.8767
489 NGT 0.8766
490 EVA 0.8764
491 2CM 0.8764
492 ES4 0.8763
493 0W1 0.8763
494 67X 0.8761
495 LG5 0.8760
496 GAF 0.8760
497 FA3 0.8760
498 GYE 0.8759
499 MSN 0.8759
500 CBF 0.8759
501 HA7 0.8759
502 ROR 0.8757
503 NIG 0.8756
504 F05 0.8756
505 FLC 0.8754
506 4MU 0.8754
507 FUF 0.8752
508 CFA 0.8750
509 MFU 0.8750
510 XH2 0.8749
511 MUA 0.8749
512 N8P 0.8748
513 X09 0.8748
514 LG3 0.8747
515 9DA 0.8746
516 7UC 0.8746
517 2LY 0.8746
518 PQK 0.8744
519 10L 0.8743
520 15L 0.8743
521 EA1 0.8740
522 KDF 0.8740
523 MT0 0.8739
524 JDN 0.8738
525 IDH 0.8738
526 XYP 0.8736
527 MHK 0.8735
528 NVU 0.8733
529 463 0.8730
530 FWB 0.8729
531 MRW 0.8728
532 RB5 0.8728
533 RB0 0.8727
534 XEN 0.8727
535 5IQ 0.8726
536 GMN 0.8726
537 NID 0.8726
538 N5J 0.8726
539 495 0.8725
540 2MY 0.8725
541 DBX 0.8723
542 3CE 0.8722
543 7D2 0.8720
544 VXX 0.8719
545 8GF 0.8717
546 AME 0.8715
547 KDO 0.8714
548 EXO 0.8714
549 GXL 0.8713
550 VNJ 0.8712
551 KDG 0.8711
552 5GU 0.8710
553 8EW 0.8709
554 NOY 0.8709
555 1WD 0.8709
556 3DO 0.8708
557 7WA 0.8708
558 FH2 0.8706
559 2YU 0.8705
560 ES1 0.8705
561 DIN 0.8705
562 FBW 0.8705
563 FDB 0.8704
564 24W 0.8704
565 QM1 0.8703
566 FUD 0.8703
567 LDP 0.8702
568 FPK 0.8701
569 IP0 0.8701
570 GIO 0.8699
571 DQA 0.8697
572 4XH 0.8696
573 4A5 0.8696
574 JPZ 0.8692
575 UFO 0.8692
576 M2K 0.8688
577 ATH 0.8687
578 DGJ 0.8687
579 RNS 0.8685
580 5NI 0.8685
581 0FO 0.8684
582 1SQ 0.8684
583 SFU 0.8682
584 ALL 0.8682
585 NSP 0.8682
586 FHB 0.8681
587 42J 0.8679
588 2AK 0.8679
589 CYT 0.8678
590 4SV 0.8678
591 2F6 0.8677
592 GLY LEU 0.8677
593 OEM 0.8677
594 ASC 0.8677
595 HT4 0.8675
596 HPT 0.8669
597 MNM 0.8667
598 HQ9 0.8666
599 TIU 0.8665
600 5SG 0.8664
601 NBG 0.8663
602 MEV 0.8663
603 RBL 0.8663
604 EYK 0.8662
605 GZL 0.8661
606 ADZ 0.8660
607 MVN 0.8659
608 3C1 0.8658
609 NLA 0.8658
610 TSR 0.8658
611 6R8 0.8657
612 HZQ 0.8656
613 F9Y 0.8655
614 KTA 0.8654
615 2XX 0.8649
616 F60 0.8649
617 Y8I 0.8649
618 3C2 0.8649
619 PFB 0.8648
620 4A3 0.8646
621 M4E 0.8644
622 0N7 0.8643
623 XX2 0.8638
624 6M4 0.8636
625 BNT 0.8636
626 VGD 0.8633
627 3FH 0.8631
628 H42 0.8629
629 MNP 0.8628
630 IF7 0.8627
631 3HP 0.8626
632 OTW 0.8626
633 ADA 0.8622
634 0CG 0.8619
635 DPF 0.8619
636 BDF 0.8612
637 RXA 0.8610
638 WOO 0.8605
639 14O 0.8604
640 5H1 0.8604
641 AFR 0.8604
642 8ZE 0.8596
643 HQY 0.8593
644 293 0.8585
645 E35 0.8581
646 DHS 0.8578
647 GLO 0.8574
648 5WU 0.8573
649 JZ4 0.8573
650 1NP 0.8570
651 HNQ 0.8569
652 BSX 0.8565
653 PRY 0.8560
654 4YS 0.8557
655 N7P 0.8551
656 5Q0 0.8551
657 JA8 0.8549
658 XHP 0.8547
659 F69 0.8545
660 4SD 0.8535
661 DEE 0.8534
662 3S4 0.8531
663 2CG 0.8526
664 PPK 0.8523
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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