Receptor
PDB id Resolution Class Description Source Keywords
4Y2R 2.45 Å EC: 3.3.2.10 STRUCTURE OF SOLUBLE EPOXIDE HYDROLASE IN COMPLEX WITH 2-(PI YL)NICOTINONITRILE HOMO SAPIENS HYDROLASE OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: IDENTIFICATION OF N-ETHYLMETHYLAMINE AS A NOVEL SCA INHIBITORS OF SOLUBLE EPOXIDE HYDROLASE BY CRYSTALL FRAGMENT SCREENING BIOORG.MED.CHEM. V. 23 2310 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
49O A:602;
Valid;
none;
submit data
188.229 C10 H12 N4 c1cc(...
MG A:601;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
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: 49O; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 49O 1 1
2 49N 0.454545 0.8
3 SV4 0.413793 0.851064
Similar Ligands (3D)
Ligand no: 1; Ligand: 49O; Similar ligands found: 591
No: Ligand Similarity coefficient
1 B2Y 0.9758
2 F69 0.9722
3 MPK 0.9624
4 52C 0.9622
5 CH9 0.9599
6 1WC 0.9570
7 JRB 0.9557
8 61O 0.9537
9 97T 0.9494
10 Z5P 0.9472
11 1XA 0.9462
12 J9Q 0.9461
13 DC5 0.9442
14 BCK 0.9437
15 LT8 0.9420
16 BPS 0.9419
17 A1Y 0.9406
18 TT4 0.9399
19 A9P 0.9397
20 PJW 0.9393
21 BPY 0.9386
22 5VL 0.9379
23 60Q 0.9372
24 GVG 0.9364
25 L13 0.9364
26 N2Z 0.9363
27 1A7 0.9362
28 RUY 0.9362
29 SQ7 0.9329
30 89J 0.9317
31 JF6 0.9315
32 A9O 0.9305
33 0F9 0.9304
34 ONR 0.9302
35 PRZ 0.9298
36 MOK 0.9294
37 9X5 0.9275
38 2F6 0.9274
39 6XI 0.9269
40 46P 0.9244
41 OBP 0.9238
42 XQK 0.9226
43 8GK 0.9209
44 1FF 0.9208
45 DNB 0.9201
46 23J 0.9185
47 NCT 0.9185
48 AIN 0.9184
49 6HX 0.9182
50 SQP 0.9182
51 BNL 0.9178
52 FA3 0.9175
53 6J9 0.9172
54 WOE 0.9170
55 692 0.9169
56 30G 0.9165
57 M5H 0.9163
58 SQ4 0.9154
59 5VJ 0.9146
60 92K 0.9131
61 K3Y 0.9124
62 BP6 0.9121
63 CK2 0.9120
64 BP3 0.9110
65 CCB 0.9103
66 B62 0.9090
67 977 0.9089
68 KTJ 0.9072
69 0BP 0.9066
70 ODO 0.9064
71 THA 0.9059
72 PEY 0.9058
73 HNH 0.9057
74 XDK 0.9054
75 OMD 0.9053
76 9UL 0.9051
77 4ME 0.9050
78 4KL 0.9045
79 DQA 0.9043
80 CTS 0.9042
81 CFA 0.9022
82 W8G 0.9020
83 61M 0.9020
84 9FL 0.9019
85 AY4 0.9019
86 NLA 0.9019
87 B4O 0.9015
88 TSR 0.9015
89 6NT 0.9012
90 HHT 0.9007
91 FDR 0.9006
92 HQD 0.9005
93 DHK 0.9005
94 3NY 0.9004
95 AVI 0.9003
96 CK1 0.8999
97 FA6 0.8998
98 6DP 0.8996
99 JTH 0.8996
100 MSR 0.8994
101 6VD 0.8990
102 CP7 0.8989
103 URC 0.8989
104 2FY 0.8988
105 8MO 0.8986
106 1Z8 0.8986
107 TQU 0.8984
108 I59 0.8983
109 ACE PHE 0.8982
110 MS9 0.8981
111 3B4 0.8980
112 2LY 0.8979
113 T2D 0.8978
114 KYN 0.8977
115 X11 0.8976
116 O2A 0.8974
117 LDR 0.8973
118 QX4 0.8972
119 9AP 0.8971
120 6NI 0.8969
121 54X 0.8962
122 FTV 0.8960
123 NVU 0.8958
124 1F1 0.8953
125 NDH 0.8952
126 AA 0.8952
127 AMQ 0.8949
128 0HN 0.8949
129 HNL 0.8945
130 MIL 0.8940
131 DDU 0.8940
132 XFE 0.8938
133 2ZQ 0.8937
134 ZZ2 0.8936
135 ZYR 0.8936
136 CP6 0.8935
137 ASC 0.8933
138 H5B 0.8930
139 BY5 0.8930
140 535 0.8928
141 ZME 0.8928
142 OTD 0.8926
143 7MX 0.8922
144 R20 0.8920
145 QMS 0.8917
146 OQC 0.8916
147 A7K 0.8916
148 7FF 0.8914
149 1IT 0.8914
150 SHA 0.8912
151 8OZ 0.8912
152 5NI 0.8910
153 HA5 0.8910
154 SLS 0.8905
155 44W 0.8904
156 S0G 0.8904
157 0HO 0.8901
158 AOT 0.8900
159 22L 0.8900
160 7ME 0.8900
161 3Y7 0.8900
162 6ME 0.8899
163 KMY 0.8897
164 ANF 0.8892
165 NAG 0.8892
166 M4B 0.8890
167 PIM 0.8890
168 39U 0.8890
169 C2Y 0.8889
170 IAC 0.8888
171 CPZ 0.8888
172 9ZE 0.8887
173 505 0.8886
174 M02 0.8886
175 GTC 0.8886
176 ZZZ 0.8884
177 DNC 0.8884
178 2HC 0.8884
179 54E 0.8884
180 6W6 0.8882
181 0GY 0.8881
182 3A9 0.8881
183 MHK 0.8880
184 GV9 0.8880
185 9CA 0.8877
186 BK9 0.8877
187 DQU 0.8876
188 92P 0.8875
189 3AL 0.8875
190 U2Z 0.8874
191 2O6 0.8873
192 DRG 0.8871
193 2ZM 0.8871
194 8TX 0.8870
195 6TZ 0.8870
196 X48 0.8870
197 CLU 0.8868
198 GDE 0.8868
199 PDC 0.8868
200 8WO 0.8867
201 8XL 0.8866
202 DUR 0.8866
203 5NE 0.8865
204 JR2 0.8865
205 M1Q 0.8864
206 SLY 0.8864
207 XAZ 0.8863
208 790 0.8863
209 2D3 0.8860
210 GF4 0.8860
211 C9E 0.8858
212 DEE 0.8857
213 HQJ 0.8857
214 BP7 0.8856
215 0JD 0.8856
216 2B4 0.8856
217 42C 0.8855
218 UFV 0.8853
219 LTT 0.8853
220 S2T 0.8852
221 15N 0.8850
222 JKZ 0.8848
223 QBK 0.8847
224 2FG 0.8847
225 0N7 0.8846
226 5WY 0.8845
227 DNA 0.8845
228 1HN 0.8844
229 7ZE 0.8843
230 E1T 0.8840
231 1Z6 0.8840
232 AP4 0.8838
233 M4E 0.8838
234 BEA 0.8837
235 ABI 0.8837
236 QUS 0.8837
237 50C 0.8836
238 LZ2 0.8833
239 BZJ 0.8833
240 BGC 0.8830
241 AVJ 0.8830
242 VK3 0.8830
243 PH2 0.8829
244 3CR 0.8828
245 44V 0.8827
246 2AL 0.8827
247 8XQ 0.8827
248 256 0.8825
249 AM1 0.8825
250 GZQ 0.8824
251 28N 0.8822
252 LNR 0.8821
253 ESI 0.8819
254 SNU 0.8819
255 M3Q 0.8817
256 7CT 0.8816
257 MAJ 0.8816
258 OA3 0.8816
259 GJP 0.8816
260 EXR 0.8815
261 IOS 0.8814
262 G1P 0.8813
263 5NS 0.8813
264 5RN 0.8813
265 OTW 0.8813
266 2FQ 0.8813
267 NGT 0.8813
268 C53 0.8811
269 4LV 0.8811
270 AKH 0.8811
271 MNP 0.8810
272 HLD 0.8809
273 AWE 0.8809
274 091 0.8809
275 MQB 0.8809
276 KYA 0.8805
277 EA1 0.8804
278 UAN 0.8803
279 CBF 0.8801
280 4HC 0.8800
281 8NX 0.8800
282 FBG 0.8799
283 NQH 0.8797
284 TSS 0.8796
285 HNK 0.8796
286 PD2 0.8796
287 DRL 0.8796
288 X05 0.8795
289 7WR 0.8795
290 T9G 0.8795
291 Q6T 0.8792
292 NGO 0.8791
293 BTY 0.8791
294 HX4 0.8791
295 209 0.8790
296 NGW 0.8790
297 QPR 0.8787
298 DNF 0.8787
299 P7Y 0.8787
300 LL1 0.8786
301 BZE 0.8785
302 RME 0.8785
303 4TU 0.8783
304 RXA 0.8783
305 AMR 0.8783
306 N1E 0.8782
307 9UG 0.8781
308 ICB 0.8780
309 EGR 0.8779
310 A29 0.8778
311 R2P 0.8776
312 ROI 0.8775
313 OSB 0.8772
314 DHY 0.8772
315 KED 0.8772
316 SDF 0.8771
317 512 0.8771
318 CTL 0.8771
319 S2P 0.8771
320 791 0.8770
321 173 0.8769
322 8VE 0.8769
323 GCO 0.8769
324 A5E 0.8768
325 TVP 0.8767
326 6BL 0.8765
327 EV0 0.8765
328 TRP 0.8763
329 MO8 0.8763
330 F6P 0.8762
331 6HO 0.8762
332 NQ 0.8762
333 8HC 0.8762
334 4XV 0.8761
335 INE 0.8761
336 ZZ8 0.8761
337 XHP 0.8760
338 4RU 0.8760
339 5WU 0.8760
340 5OF 0.8759
341 CLZ 0.8758
342 J9W 0.8758
343 2HU 0.8757
344 0GZ 0.8757
345 HIS 0.8756
346 DCZ 0.8756
347 AZ9 0.8754
348 BQ5 0.8754
349 S3B 0.8753
350 7VP 0.8753
351 MVN 0.8752
352 PIY 0.8751
353 VXX 0.8751
354 4JT 0.8751
355 CKA 0.8750
356 SHI 0.8749
357 NID 0.8748
358 AKD 0.8746
359 Q24 0.8746
360 7Q1 0.8745
361 1L5 0.8745
362 56D 0.8742
363 ICO 0.8742
364 HJH 0.8742
365 JAW 0.8742
366 SBK 0.8741
367 75K 0.8741
368 B55 0.8739
369 KF5 0.8739
370 QBS 0.8737
371 2K8 0.8736
372 K48 0.8736
373 DTR 0.8735
374 HHH 0.8735
375 UFO 0.8734
376 SAF 0.8734
377 W29 0.8733
378 AX3 0.8733
379 67X 0.8732
380 APS 0.8731
381 TXW 0.8731
382 JDN 0.8731
383 HA7 0.8730
384 F16 0.8730
385 X8D 0.8730
386 APZ 0.8729
387 FMQ 0.8729
388 8ZE 0.8727
389 5JQ 0.8727
390 36Y 0.8726
391 TGX 0.8726
392 CTN 0.8725
393 AJ2 0.8724
394 DX3 0.8724
395 3J8 0.8722
396 B2T 0.8720
397 TWO 0.8720
398 HKD 0.8720
399 878 0.8718
400 GAL 0.8718
401 HHR 0.8717
402 27B 0.8716
403 12T 0.8715
404 AZ8 0.8714
405 2BG 0.8714
406 0FO 0.8713
407 S7B 0.8711
408 AJD 0.8711
409 XQI 0.8710
410 KDG 0.8709
411 ZON 0.8708
412 M3H 0.8707
413 9FE 0.8704
414 PE0 0.8703
415 ARP 0.8703
416 PHE 0.8702
417 ESX 0.8702
418 8WZ 0.8702
419 SKM 0.8700
420 AQO 0.8700
421 IBM 0.8699
422 FA0 0.8699
423 M0Q 0.8699
424 8WT 0.8699
425 PRF 0.8698
426 PQT 0.8698
427 JG8 0.8696
428 6FZ 0.8696
429 PPY 0.8693
430 3VW 0.8693
431 1VK 0.8691
432 KTW 0.8691
433 92G 0.8690
434 LAO 0.8690
435 KP2 0.8690
436 PLP 0.8689
437 FP1 0.8689
438 CC5 0.8688
439 GO2 0.8687
440 MPV 0.8687
441 DHB 0.8686
442 8VN 0.8685
443 N8Z 0.8685
444 Q71 0.8682
445 MEW 0.8680
446 H33 0.8680
447 4XS 0.8679
448 NCD 0.8679
449 4LW 0.8677
450 M5K 0.8677
451 3MF 0.8677
452 787 0.8676
453 4PN 0.8674
454 9BF 0.8673
455 TB8 0.8670
456 AN3 0.8670
457 E7Z 0.8670
458 2D0 0.8666
459 NSG 0.8665
460 BPU 0.8665
461 293 0.8664
462 GZL 0.8664
463 0P6 0.8662
464 XEN 0.8661
465 QQQ 0.8660
466 BZ2 0.8660
467 K2P 0.8659
468 FWD 0.8658
469 2GQ 0.8657
470 7VS 0.8657
471 9TZ 0.8657
472 0FK 0.8657
473 THM 0.8657
474 5JL 0.8655
475 NDG 0.8653
476 MUA 0.8652
477 LI6 0.8652
478 9KT 0.8652
479 5RO 0.8652
480 NIG 0.8650
481 JKE 0.8650
482 B56 0.8649
483 2JM 0.8649
484 THU 0.8649
485 4MU 0.8646
486 M6N 0.8643
487 K3Q 0.8641
488 149 0.8641
489 2KA 0.8639
490 3MG 0.8639
491 N2I 0.8637
492 L7T 0.8637
493 HHS 0.8636
494 TZF 0.8634
495 FLC 0.8634
496 5OO 0.8633
497 EVF 0.8632
498 BE2 0.8631
499 6KT 0.8631
500 SKF 0.8631
501 NGA 0.8630
502 B23 0.8629
503 EXD 0.8629
504 ADA 0.8627
505 261 0.8626
506 PMP 0.8625
507 68A 0.8624
508 7I2 0.8624
509 MR1 0.8623
510 DPT 0.8622
511 1AL 0.8621
512 2AK 0.8620
513 HWD 0.8620
514 4V2 0.8620
515 D07 0.8619
516 H6B 0.8618
517 7NI 0.8618
518 5GT 0.8618
519 ALE 0.8616
520 L5V 0.8616
521 DPN 0.8615
522 F06 0.8615
523 KDO 0.8614
524 5F5 0.8613
525 SYR 0.8612
526 5OB 0.8610
527 X09 0.8610
528 V6F 0.8609
529 4AA 0.8607
530 X0U 0.8606
531 MCY 0.8604
532 8G0 0.8603
533 OTR 0.8601
534 TAG 0.8601
535 STT 0.8601
536 9FG 0.8600
537 BRH 0.8600
538 KTA 0.8600
539 MAG 0.8599
540 7MU 0.8599
541 9R5 0.8597
542 YZM 0.8595
543 2CZ 0.8595
544 5XC 0.8595
545 8S0 0.8595
546 F12 0.8595
547 363 0.8594
548 25O 0.8590
549 NBG 0.8590
550 X0V 0.8589
551 8IG 0.8587
552 RB2 0.8586
553 GTQ 0.8586
554 CWJ 0.8583
555 M1H 0.8582
556 NFA 0.8580
557 M1E 0.8580
558 M2K 0.8579
559 B86 0.8578
560 20J 0.8578
561 C4L 0.8578
562 BZ3 0.8572
563 HFA 0.8570
564 H70 0.8568
565 GRO 0.8563
566 4JQ 0.8560
567 94W 0.8559
568 FCD 0.8555
569 5QX 0.8554
570 8CM 0.8553
571 SRO 0.8552
572 ZYW 0.8552
573 4SX 0.8545
574 PFL 0.8542
575 CWD 0.8541
576 069 0.8540
577 S8D 0.8539
578 GT0 0.8538
579 JB8 0.8537
580 IFP 0.8536
581 5CU 0.8534
582 2C0 0.8529
583 P9E 0.8527
584 9FH 0.8527
585 GRX 0.8526
586 PBQ 0.8524
587 GZ2 0.8522
588 SOV 0.8522
589 7W1 0.8521
590 EKZ 0.8518
591 4FH 0.8510
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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