Receptor
PDB id Resolution Class Description Source Keywords
4Y2Q 2.4 Å EC: 3.3.2.10 STRUCTURE OF SOLUBLE EPOXIDE HYDROLASE IN COMPLEX WITH 1-[3- (TRIFLUOROMETHYL)PYRIDIN-2-YL]PIPERAZINE 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
49N A:602;
Valid;
none;
ic50 = 1200 uM
231.218 C10 H12 F3 N3 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
3I28 1.95 Å EC: 3.3.2.10 CRYSTAL STRUCTURE OF SOLUBLE EPOXIDE HYDROLASE HOMO SAPIENS HYDROLASE AROMATIC HYDROCARBONS CATABOLISM DETOXIFICATIONMAGNESIUM METAL-BINDING PEROXISOME
Ref.: STRUCTURE-BASED OPTIMIZATION OF ARYLAMIDES AS INHIB SOLUBLE EPOXIDE HYDROLASE. J.MED.CHEM. V. 52 5880 2009
Members (71)
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 = 362.4 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 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 = 362.4 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 (77)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 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 = 362.4 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 4JNC ic50 = 3 nM 1LF C19 H23 F3 N6 O Cc1nc(nc(n....
74 4X6X ic50 = 2.3 nM S74 C30 H32 N2 O4 c1ccc(cc1)....
75 4X6Y - S94 C21 H24 N2 O2 c1ccc(cc1)....
76 3ANS ic50 = 565 nM S38 C17 H14 N2 O c1ccc(cc1)....
77 2CJP Ki = 0.8 mM VPR C8 H17 N O CCCC(CCC)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 49N; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 49N 1 1
2 49O 0.454545 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3I28; Ligand: 34N; Similar sites found: 245
This union binding pocket(no: 1) in the query (biounit: 3i28.bio2) has 47 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GJW GLC 0.005184 0.46359 1.26126
2 1GJW MAL 0.001983 0.4543 1.26126
3 4J7H TRH 0.0003895 0.45476 1.27389
4 4J7H TLO 0.0124 0.40176 1.27389
5 2XVE FAD 0.0001625 0.40334 1.2931
6 1TFZ 869 0.0009066 0.44109 1.41509
7 2Q8H TF4 0.02345 0.44232 1.4742
8 2PP3 LGT 0.01386 0.4099 1.50754
9 1UF5 CDT 0.009672 0.42437 1.65016
10 1E4E ADP 0.001558 0.43621 1.74927
11 1E4E PHY 0.01156 0.40958 1.74927
12 2V6O FAD 0.0001706 0.41045 1.8018
13 1H65 GDP 0.006705 0.40553 1.85185
14 1QZZ SAM 0.01031 0.41522 1.87166
15 1SQ5 PAU 0.01157 0.42984 1.94805
16 1SQ5 ADP 0.01424 0.41311 1.94805
17 4KCT PYR 0.007997 0.43246 2.00401
18 4KCT FDP 0.02039 0.40648 2.00401
19 3TFC PEP 0.01675 0.4224 2.07792
20 3DGB MUC 0.004304 0.43515 2.09424
21 1B63 ANP 0.003528 0.41245 2.1021
22 1H8G CHT 0.001028 0.53843 2.10526
23 2IZ1 ATR 0.0432 0.41172 2.1097
24 2OFE NAG 0.02657 0.42224 2.11268
25 2YGO PCF 0.0007046 0.41727 2.12766
26 2XDQ MGX 0.002257 0.49799 2.17391
27 1KYZ SAH 0.00501 0.41683 2.19178
28 1KYZ FER 0.001339 0.41142 2.19178
29 2O66 FLC 0.02494 0.41881 2.22222
30 3BRE C2E 0.002123 0.47623 2.23464
31 4DYO SD4 0.01696 0.4178 2.26804
32 1O9U ADZ 0.003672 0.48646 2.28571
33 3F3E LEU 0.00001589 0.40118 2.31214
34 3HB5 E2B 0.001006 0.42488 2.34234
35 1RZM PEP 0.002571 0.45996 2.36686
36 1RZM E4P 0.009068 0.45124 2.36686
37 4JHG ZEA 0.008907 0.41414 2.38095
38 3JQ3 ADP 0.004226 0.44003 2.45902
39 1LNX URI 0.007869 0.43758 2.46914
40 3R51 MMA 0.04203 0.42827 2.5
41 1NHZ 486 0.005415 0.40582 2.5
42 1XIU REA 0.001425 0.44178 2.6087
43 3ZPG 5GP 0.008196 0.46739 2.6178
44 1VF1 GSH 0.006997 0.41128 2.62009
45 4ORR PE3 0.002098 0.41097 2.63158
46 1ULE GLA GAL NAG 0.01997 0.43965 2.66667
47 2R5T ANP 0.007745 0.40325 2.68097
48 2ZJ5 ADP 0.009043 0.43986 2.7027
49 1TV5 N8E 0.003403 0.42325 2.7088
50 4LHM AZZ 0.002219 0.46886 2.72727
51 1CKM GTP 0.006865 0.4083 2.72727
52 4IXW IXW 0.02632 0.40918 2.75591
53 4NAO AKG 0.001022 0.49934 2.76074
54 2Q37 3AL 0.009679 0.43846 2.76243
55 1FW1 GSH 0.004204 0.43129 2.77778
56 1K6M AGS 0.007119 0.40158 2.77778
57 4C12 UML 0.00142 0.405 2.79441
58 3QDY CBS 0.001134 0.49706 2.7972
59 3QDT A2G GAL 0.006265 0.46623 2.7972
60 3QDY A2G GAL 0.007239 0.46293 2.7972
61 4COQ SAN 0.007385 0.44967 2.83401
62 2WA4 069 0.0008368 0.46521 2.86533
63 3P3N AKG 0.01374 0.4364 2.86533
64 5XHA FRU FRU 0.01844 0.41212 2.88288
65 2WGC SIA GAL BGC 0.0488 0.43826 2.92398
66 3MAG 3MA 0.00727 0.47852 2.9316
67 2WCI GSH 0.02762 0.41668 2.96296
68 4Q0A 4OA 0.0007863 0.44754 2.98013
69 2GJN FMN 0.003938 0.40186 3.04878
70 4C6F DOR 0.01995 0.41062 3.05344
71 4C6F NCD 0.01995 0.41062 3.05344
72 1Y42 TYR 0.000438 0.49533 3.06122
73 2CFU 1DB 0.003424 0.41617 3.06306
74 1VE3 SAM 0.005399 0.41559 3.0837
75 3P7I P7I 0.03106 0.40992 3.11526
76 1QD0 RR6 0.01055 0.41866 3.125
77 3O2K DST 0.006119 0.44262 3.16456
78 3O2K QRP 0.00753 0.42911 3.16456
79 2Y7G AAE 0.004822 0.42485 3.19149
80 1EYE PMM 0.008491 0.42265 3.21429
81 4OB6 S2T 0.005044 0.42407 3.22581
82 2F2U M77 0.006299 0.43248 3.23383
83 1WDA BAG 0.02457 0.41053 3.24324
84 2NXW TPP 0.0008806 0.40584 3.24324
85 2BII MTV 0.005282 0.40322 3.30189
86 1NVV GNP 0.0007535 0.42578 3.3264
87 3I51 45C 0.003352 0.43974 3.33333
88 2EB5 OXL 0.01727 0.43151 3.37079
89 4E28 9MZ 0.01711 0.4317 3.38462
90 4E28 0MZ 0.01353 0.43152 3.38462
91 1CTU ZEB 0.002076 0.4354 3.40136
92 1F1V DHY 0.001723 0.46228 3.40557
93 2O4J VD4 0.0007497 0.4226 3.42466
94 2JFV FLC 0.01009 0.443 3.43643
95 1XE7 GUN 0.009253 0.4645 3.44828
96 2PTR 2SA 0.001841 0.40988 3.4632
97 3A2Y TS5 0.01251 0.40482 3.5533
98 4WVH ASP HIS ASP ALA HIS ALA 0.01589 0.41907 3.56473
99 1E1O LYS 0.001901 0.41239 3.57143
100 3SIX GDP 0.01494 0.41222 3.63636
101 4L1F COS 0.002543 0.41428 3.65535
102 3TKA CTN 0.003053 0.5199 3.7464
103 4M51 BEZ 0.009278 0.45724 3.74707
104 4FFS BIG 0.006346 0.40044 3.76569
105 1Z44 NPO 0.01127 0.47655 3.84615
106 1Z41 FMN 0.004482 0.42613 3.84615
107 1Z44 FMN 0.01144 0.41335 3.84615
108 1Z48 FMN 0.01701 0.40281 3.84615
109 2C5S AMP 0.0105 0.42716 3.87409
110 3IPQ 965 0.00008945 0.44175 3.88693
111 1I0Z OXM 0.03674 0.43152 3.9039
112 1P1M MET 0.002035 0.42095 3.94089
113 3MD0 GDP 0.02385 0.41112 3.94366
114 3HAZ FAD 0.0008381 0.4092 3.96396
115 3HAZ NAD 0.001092 0.4085 3.96396
116 3NGU ADP 0.02241 0.40125 3.97351
117 3PLN U5P 0.03201 0.40932 4.00943
118 2FR6 URI 0.0009258 0.44483 4.10959
119 2FR6 CTN 0.006372 0.41284 4.10959
120 1Y9Q MED 0.003718 0.4643 4.16667
121 1MZV AMP 0.006389 0.43222 4.25532
122 2ZSC BTN 0.007423 0.42112 4.25532
123 3NFZ 3NF 0.006315 0.4281 4.28135
124 2OAT PFM 0.01149 0.40628 4.32802
125 4K30 NLG 0.03317 0.40859 4.375
126 3I0O ADP 0.005922 0.43365 4.42478
127 3I0O SMI 0.01226 0.43357 4.42478
128 1A27 EST 0.001505 0.44514 4.49827
129 2Q1W NAD 0.001011 0.40409 4.5045
130 2Z9V PXM 0.03852 0.40555 4.59184
131 4JWX 1N4 0.01204 0.42904 4.64286
132 4M5P MLA 0.004233 0.4919 4.6683
133 4M5P 23W 0.005251 0.47027 4.6683
134 4M5P FMN 0.0004688 0.44761 4.6683
135 2ZWS PLM 0.007393 0.48748 4.68468
136 2ORV 4TA 0.003772 0.40534 4.70085
137 1ZS6 ADP 0.01372 0.42194 4.73373
138 1XVA SAM 0.0003476 0.4566 4.79452
139 2IYG FMN 0.003691 0.43797 4.83871
140 1U5R ATP 0.001473 0.44551 4.88506
141 2JBH 5GP 0.006151 0.43756 4.88889
142 4L7I SAM 0.0004488 0.4614 4.914
143 4L6C 0BT 0.001048 0.43121 4.9505
144 1YRX FMN 0.008406 0.41889 4.95868
145 1ZZ7 S0H 0.02503 0.4143 5.05051
146 4N7C AEF 0.005713 0.46144 5.11364
147 2B7N NTM 0.00333 0.46049 5.12821
148 3I8P 840 0.0197 0.40023 5.15223
149 3OCZ SRA 0.002558 0.43185 5.34351
150 3CF6 SP1 0.004986 0.42427 5.38922
151 1SB8 UD2 0.00007125 0.40454 5.39773
152 2Q09 DI6 0.01053 0.4271 5.40541
153 2QQ0 THM 0.001495 0.40706 5.43478
154 2QQ0 ANP 0.001538 0.40129 5.43478
155 3DG6 MUC 0.006506 0.42348 5.44959
156 1B7Y FYA 0.001942 0.41209 5.47771
157 3F8C HT1 0.01508 0.42927 5.55556
158 1SJW NGV 0.01507 0.40493 5.55556
159 1KTC NGA 0.02107 0.41778 5.67901
160 1SS4 GSH 0.00106 0.5422 5.88235
161 1E5F PLP 0.01783 0.40198 5.94059
162 1W7J ADP BEF 0.0109 0.40718 5.96026
163 4GO7 THR 0.03382 0.40055 6
164 1GU3 BGC BGC BGC BGC BGC 0.00506 0.44642 6.04027
165 3DER ALA LYS 0.001665 0.42758 6.08696
166 1NYT NAP 0.002653 0.40757 6.27306
167 2WMO GTP 0.01335 0.41058 6.30841
168 4P4T GDP 0.01164 0.40282 6.38889
169 3QV9 QV7 0.001831 0.47283 6.41283
170 2RHQ GAX 0.002005 0.42118 6.46258
171 4ASJ N6A 0.00461 0.40528 6.48464
172 1Y75 NAG 0.003095 0.45091 6.77966
173 3GJB AKG 0.003915 0.44634 6.89655
174 1HKU NAD 0.001496 0.40165 6.98324
175 1OYB FMN 0.003483 0.40952 7
176 1OYB HBA 0.002882 0.40353 7
177 3SHR CMP 0.01572 0.41516 7.02341
178 4RJK PYR 0.01262 0.45019 7.02703
179 2ZYF AKG 0.03813 0.40188 7.06806
180 3BHO B4P 0.02729 0.44564 7.21154
181 1N9L FMN 0.0004066 0.45846 7.33945
182 2D2I NAP 0.003486 0.40651 7.36842
183 1L8N GCW 0.002734 0.41319 7.38739
184 2QLX RM4 0.003567 0.47183 7.40741
185 1ZJ6 G3D 0.0007629 0.46691 7.48663
186 3BY8 MLT 0.001481 0.49118 7.74648
187 4BG1 OGA 0.0008874 0.43753 7.75194
188 4BG1 IVL 0.0008874 0.43753 7.75194
189 2Y6P CTP 0.008061 0.42782 8.11966
190 1QO0 BMD 0.007589 0.44909 8.16327
191 3UEC ALA ARG TPO LYS 0.01984 0.4339 8.21918
192 1W3R PYR 0.01136 0.45261 8.33333
193 1Q11 TYE 0.004367 0.44937 8.33333
194 2NCD ADP 0.03685 0.41064 8.33333
195 1V6A TRE 0.007103 0.44486 8.43373
196 2PVQ GSH 0.005818 0.41787 8.45771
197 2JGS BTN 0.004284 0.45247 8.46154
198 5RHN 8BR 0.00868 0.41459 8.69565
199 2Y7P SAL 0.02463 0.41462 8.7156
200 3F81 STT 0.004608 0.48107 8.74317
201 1C1L GAL BGC 0.001309 0.49389 8.75912
202 2IMF GSH 0.005362 0.40013 8.86699
203 2IMF TOM 0.005362 0.40013 8.86699
204 4F4S EFO 0.002393 0.4614 9.21053
205 1BTN I3P 0.005816 0.49926 9.43396
206 3RF4 FUN 0.0134 0.4269 9.48276
207 3D2Y AH0 ALA FGA LYS 0.003172 0.42442 9.57854
208 2BOI MFU 0.02366 0.41544 9.73451
209 2PR5 FMN 0.0024 0.42904 9.84848
210 1MXI SAH 0.01263 0.40145 10
211 3S9K CIT 0.007704 0.4809 10.1695
212 2W3L DRO 0.005728 0.4759 10.4167
213 2E1A MSE 0.006951 0.43518 10.6667
214 2V5E SCR 0.005384 0.48595 10.8911
215 1ECM TSA 0.006262 0.43722 11.0092
216 4F8L GAL 0.001418 0.53015 11.0345
217 1XX4 BAM 0.005316 0.44809 11.4943
218 2QCX PF1 0.005301 0.4509 11.7871
219 3FW3 GLC 0.01419 0.44798 12.0301
220 2VPR TDC 0.006187 0.4205 12.0773
221 1G8S MET 0.02298 0.42537 12.1739
222 3L0E G58 0.0002746 0.43681 12.253
223 2HFK E4H 0.003148 0.45592 14.1066
224 2RL1 UD1 0.002528 0.40827 14.6226
225 4CCO OGA 0.004484 0.44884 15
226 2FYU FDN 0.001078 0.44232 16.0714
227 1T0S BML 0.007984 0.46068 16.2791
228 3LTW HLZ 0.007218 0.45016 16.4286
229 2YLD CMO 0.01622 0.43285 16.5354
230 1TUV VK3 0.02123 0.4447 16.6667
231 1YOA FMN 0.04699 0.43926 18.239
232 1YOA FAD 0.0012 0.42912 18.239
233 3KJQ B94 0.002976 0.44193 18.9474
234 3KMT SAH 0.004938 0.42841 20.1681
235 1QDS PGA 0.01481 0.4163 20.7171
236 4IMG NGF 0.002284 0.42614 20.8191
237 1EB9 HBA 0.001162 0.45919 21.374
238 2FEQ 34P 0.01332 0.40375 22.2222
239 1UO5 PIH 0.0006672 0.54959 23.5294
240 2FOI JPA 0.004416 0.43919 25
241 4B9E FAH 0.003587 0.4717 27.5748
242 1A8S PPI 0.02682 0.40316 29.304
243 2VKL MLT 0.009956 0.47073 31.1111
244 1LSS NAD 0.004678 0.41123 31.4286
245 2ZJF BSU 0.00000000549 0.6955 44.1989
Pocket No.: 2; Query (leader) PDB : 3I28; Ligand: 34N; Similar sites found: 11
This union binding pocket(no: 2) in the query (biounit: 3i28.bio1) has 47 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4X8D AVI 0.04766 0.40709 1.78971
2 5V4R MGT 0.01426 0.44658 2.46914
3 1WB4 SXX 0.01523 0.44291 2.6936
4 1GT6 OLA 0.03306 0.40898 2.97398
5 5JP0 BGC 0.0462 0.41522 3.42342
6 2BYC FMN 0.02967 0.4114 5.10949
7 3R3V FAH 0.004577 0.47413 18.3007
8 3B12 FAH 0.009355 0.45443 42.7632
9 4F5Z BEZ 0.0044 0.4723 43.1438
10 4O08 PO6 0.00002854 0.59973 44.2368
11 4C6H HE2 0.03379 0.4229 46.0481
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