Receptor
PDB id Resolution Class Description Source Keywords
5AK5 2.22 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;
A:1550;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
V2Z A:1551;
Valid;
none;
ic50 = 0.086 uM
215.251 C12 H13 N3 O CCCC1...
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: V2Z; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 V2Z 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: V2Z; Similar ligands found: 438
No: Ligand Similarity coefficient
1 6NZ 0.9610
2 3C5 0.9479
3 60L 0.9459
4 AVA 0.9383
5 HKK 0.9376
6 5F8 0.9376
7 WUB 0.9351
8 D2G 0.9349
9 5E5 0.9348
10 X48 0.9345
11 3Y7 0.9336
12 MMJ 0.9332
13 X6W 0.9330
14 AED 0.9296
15 0SY 0.9292
16 8CC 0.9277
17 NK5 0.9266
18 5FL 0.9260
19 BP7 0.9256
20 KF5 0.9255
21 0LO 0.9251
22 S1D 0.9249
23 D1G 0.9246
24 D3G 0.9242
25 ZRK 0.9214
26 FER 0.9207
27 8G6 0.9206
28 Q4G 0.9205
29 QR2 0.9204
30 47V 0.9196
31 8HH 0.9193
32 7ZL 0.9182
33 U7E 0.9180
34 W29 0.9176
35 JSX 0.9176
36 VBC 0.9175
37 L5D 0.9172
38 SOV 0.9171
39 BZE 0.9168
40 TR4 0.9167
41 78Y 0.9165
42 KWB 0.9163
43 MUK 0.9161
44 C9M 0.9160
45 LNN 0.9160
46 DXK 0.9153
47 28B 0.9152
48 5P3 0.9145
49 KWH 0.9143
50 OCZ 0.9142
51 P4L 0.9138
52 5TZ 0.9128
53 VM1 0.9128
54 56N 0.9126
55 XDK 0.9125
56 795 0.9122
57 F63 0.9115
58 VXX 0.9113
59 LL1 0.9110
60 UN3 0.9107
61 7G2 0.9105
62 5B2 0.9101
63 BPY 0.9101
64 XCG 0.9101
65 IQQ 0.9100
66 TMG 0.9091
67 B2T 0.9088
68 GZ2 0.9080
69 BQ5 0.9080
70 TCR 0.9080
71 L22 0.9078
72 ZME 0.9078
73 GJK 0.9077
74 LJ3 0.9077
75 2GQ 0.9075
76 7I2 0.9074
77 2PW 0.9070
78 N7I 0.9068
79 R20 0.9068
80 DNQ 0.9068
81 CNI 0.9063
82 2J2 0.9062
83 3D8 0.9060
84 5F5 0.9055
85 4FF 0.9055
86 EWG 0.9054
87 2UD 0.9054
88 7L4 0.9052
89 PIQ 0.9052
90 1FL 0.9052
91 39Z 0.9051
92 0NX 0.9049
93 AUV 0.9048
94 363 0.9047
95 28A 0.9040
96 4F8 0.9033
97 LEL 0.9029
98 2D2 0.9029
99 C4E 0.9023
100 C0H 0.9023
101 0UL 0.9021
102 CC5 0.9020
103 BVS 0.9017
104 B4O 0.9014
105 AJG 0.9013
106 57D 0.9013
107 UKV 0.9010
108 49P 0.9004
109 SSY 0.9001
110 OX2 0.8999
111 FF2 0.8993
112 F40 0.8986
113 7R4 0.8983
114 BGU 0.8979
115 7NU 0.8974
116 M3E 0.8972
117 1VK 0.8971
118 1ER 0.8971
119 Y3L 0.8969
120 6FB 0.8965
121 7KE 0.8959
122 JP2 0.8958
123 1FE 0.8957
124 IDZ 0.8957
125 6TJ 0.8955
126 ALE 0.8955
127 GNV 0.8955
128 HHB 0.8951
129 3DE 0.8950
130 FQX 0.8950
131 JWS 0.8949
132 NIR 0.8948
133 4GU 0.8946
134 3RP 0.8943
135 YE6 0.8942
136 RGG 0.8941
137 6C8 0.8941
138 20D 0.8941
139 PRL 0.8940
140 4AU 0.8938
141 MXD 0.8937
142 2LW 0.8935
143 HQJ 0.8935
144 78P 0.8935
145 A73 0.8934
146 XYP XIF 0.8933
147 A6W 0.8931
148 0FR 0.8931
149 L5V 0.8931
150 9XZ 0.8931
151 4G2 0.8929
152 CIY 0.8929
153 AGI 0.8928
154 AMR 0.8928
155 U4J 0.8927
156 1V1 0.8925
157 XIF XYP 0.8923
158 IK1 0.8922
159 ZRL 0.8922
160 9UL 0.8920
161 6DQ 0.8919
162 2JX 0.8916
163 HH6 0.8915
164 BZJ 0.8914
165 II4 0.8914
166 ANC 0.8914
167 9CE 0.8913
168 KTW 0.8912
169 S7S 0.8910
170 KCH 0.8909
171 MR6 0.8907
172 YTX 0.8906
173 2QU 0.8906
174 AQ1 0.8905
175 DFL 0.8905
176 IQ5 0.8905
177 WLH 0.8903
178 AZY 0.8901
179 3JC 0.8897
180 0F9 0.8897
181 B21 0.8895
182 XDN XYP 0.8894
183 XI7 0.8894
184 XYP XDN 0.8893
185 SU9 0.8892
186 F6P 0.8891
187 LFQ 0.8890
188 K80 0.8890
189 DHC 0.8886
190 IOP 0.8886
191 AH3 0.8885
192 K4T 0.8884
193 X11 0.8884
194 U14 0.8882
195 L1T 0.8881
196 JCZ 0.8881
197 QIV 0.8879
198 553 0.8877
199 5C1 0.8876
200 4V2 0.8875
201 G14 0.8874
202 GNY 0.8869
203 2JK 0.8869
204 1AJ 0.8866
205 92O 0.8861
206 TRP 0.8860
207 GO2 0.8860
208 6QF 0.8860
209 FHV 0.8856
210 DDC 0.8855
211 54X 0.8855
212 0K7 0.8854
213 YE7 0.8852
214 HRM 0.8851
215 S46 0.8848
216 JTA 0.8847
217 NU3 0.8847
218 1ZC 0.8847
219 NIY 0.8845
220 X2M 0.8843
221 GAT 0.8842
222 KWQ 0.8841
223 XDL XYP 0.8840
224 25F 0.8837
225 5KN 0.8835
226 3GX 0.8834
227 F18 0.8834
228 NRA 0.8832
229 L03 0.8831
230 QKU 0.8831
231 RPN 0.8824
232 6MW 0.8824
233 5AD 0.8823
234 6ZW 0.8819
235 MPV 0.8819
236 EV2 0.8819
237 AVX 0.8818
238 FZM 0.8809
239 KW8 0.8809
240 X0U 0.8807
241 6TZ 0.8806
242 KMY 0.8806
243 ZZA 0.8805
244 KM2 0.8803
245 GNJ 0.8800
246 0DF 0.8800
247 U12 0.8797
248 P80 0.8796
249 ONR 0.8796
250 J1K 0.8795
251 P9I 0.8793
252 S0D 0.8792
253 4I5 0.8790
254 CFK 0.8790
255 PUE 0.8790
256 FCD 0.8789
257 RVE 0.8789
258 XRS 0.8788
259 833 0.8787
260 5NN 0.8787
261 36M 0.8785
262 CH9 0.8785
263 A9B 0.8785
264 EYJ 0.8784
265 549 0.8783
266 HBO 0.8782
267 3VQ 0.8780
268 77X 0.8779
269 3F4 0.8777
270 1X8 0.8776
271 1XS 0.8775
272 14W 0.8773
273 JF8 0.8772
274 S60 0.8771
275 M5H 0.8770
276 55D 0.8770
277 8RK 0.8767
278 8NX 0.8766
279 M83 0.8765
280 EQA 0.8761
281 SZ5 0.8758
282 9RM 0.8757
283 492 0.8757
284 JHY 0.8756
285 92G 0.8754
286 2J1 0.8750
287 0OP 0.8750
288 M78 0.8750
289 2GD 0.8748
290 Q2S 0.8748
291 2QV 0.8747
292 463 0.8746
293 F02 0.8745
294 27M 0.8745
295 FX5 0.8743
296 GF4 0.8742
297 108 0.8742
298 C53 0.8741
299 LR2 0.8741
300 IWT 0.8740
301 5UH 0.8738
302 3IL 0.8738
303 1SF 0.8736
304 2P3 0.8736
305 KLV 0.8735
306 AN3 0.8734
307 KYN 0.8734
308 AH6 0.8733
309 ODK 0.8733
310 LI7 0.8732
311 LRW 0.8732
312 AJ1 0.8731
313 L3L 0.8730
314 RGK 0.8729
315 M1Z 0.8728
316 4Z9 0.8728
317 ARJ 0.8726
318 NOC 0.8726
319 V1T 0.8723
320 BNL 0.8721
321 SZ7 0.8720
322 1V4 0.8720
323 NKI 0.8720
324 EV3 0.8716
325 272 0.8715
326 AY4 0.8712
327 FC2 0.8712
328 JF5 0.8711
329 HA6 0.8711
330 NIF 0.8709
331 4I8 0.8709
332 8NB 0.8709
333 O9Q 0.8709
334 X0W 0.8707
335 BVD 0.8707
336 TT4 0.8707
337 7MW 0.8704
338 1V3 0.8703
339 344 0.8703
340 EAT 0.8701
341 LUM 0.8697
342 HBI 0.8696
343 F2W 0.8694
344 7O4 0.8694
345 KLE 0.8693
346 2WU 0.8690
347 YO5 0.8690
348 DBS 0.8688
349 RKV 0.8688
350 VKE 0.8688
351 DT7 0.8688
352 ITE 0.8688
353 H35 0.8687
354 NE2 0.8687
355 4R1 0.8685
356 C0W 0.8684
357 P7V 0.8683
358 MUR 0.8682
359 PPY 0.8681
360 LF5 0.8677
361 0OK 0.8677
362 NFZ 0.8677
363 H7Y 0.8674
364 30G 0.8673
365 XYS XYP 0.8673
366 EZL 0.8672
367 F1X 0.8669
368 4RG 0.8663
369 4BY 0.8661
370 JG8 0.8658
371 ET0 0.8658
372 N91 0.8657
373 CLI 0.8656
374 FZ0 0.8655
375 ZHA 0.8654
376 AEH 0.8654
377 0OY 0.8651
378 ZYQ 0.8650
379 TU0 0.8649
380 W8L 0.8649
381 6ZE 0.8648
382 M3W 0.8647
383 0DN 0.8646
384 TJM 0.8644
385 5GT 0.8643
386 AO6 0.8642
387 PJW 0.8642
388 ACE PHE 0.8640
389 27K 0.8636
390 9BF 0.8636
391 3VX 0.8636
392 CX6 0.8634
393 H75 0.8634
394 AJY 0.8634
395 O9T 0.8633
396 THA 0.8632
397 MS0 0.8627
398 7EH 0.8622
399 S98 0.8622
400 5TY 0.8620
401 4HB 0.8620
402 9PL 0.8618
403 DX7 0.8618
404 LZ5 0.8617
405 T2D 0.8616
406 C8O 0.8616
407 4XF 0.8613
408 XYP XYP 0.8612
409 N4E 0.8609
410 CDJ 0.8607
411 CSN 0.8606
412 0SX 0.8606
413 1KN 0.8605
414 4AB 0.8599
415 VT3 0.8594
416 0FS 0.8590
417 A5E 0.8588
418 6DH 0.8588
419 H2W 0.8588
420 XM5 0.8585
421 1DR 0.8582
422 SWX 0.8579
423 3CX 0.8578
424 6C4 0.8576
425 5RP 0.8571
426 E9S 0.8570
427 5GV 0.8568
428 GVY 0.8562
429 MUX 0.8558
430 6BK 0.8555
431 5V5 0.8552
432 SXX 0.8551
433 N1E 0.8548
434 A7Q 0.8542
435 GNM 0.8541
436 S0J 0.8541
437 3ZB 0.8538
438 4ZF 0.8527
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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