Receptor
PDB id Resolution Class Description Source Keywords
4Y2S 2.3 Å EC: 3.3.2.10 STRUCTURE OF SOLUBLE EPOXIDE HYDROLASE IN COMPLEX WITH 1-[3- (TRIFLUOROMETHYL)PHENYL]-1H-PYRAZOL-4-OL 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
49P A:602;
Valid;
none;
ic50 = 52 uM
228.171 C10 H7 F3 N2 O 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: 49P; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 49P 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 49P; Similar ligands found: 511
No: Ligand Similarity coefficient
1 U7E 0.9748
2 5TZ 0.9623
3 5F8 0.9583
4 EWG 0.9577
5 IQQ 0.9565
6 Q4G 0.9555
7 L5D 0.9545
8 AVA 0.9529
9 LEL 0.9521
10 QR2 0.9518
11 0LO 0.9507
12 VM1 0.9507
13 5FL 0.9495
14 1ER 0.9472
15 X6P 0.9435
16 5F5 0.9433
17 JCZ 0.9426
18 WVV 0.9420
19 S1D 0.9399
20 RKV 0.9398
21 VBC 0.9394
22 JSX 0.9351
23 II4 0.9350
24 XEV 0.9340
25 AUV 0.9337
26 LRW 0.9324
27 0K7 0.9311
28 VFG 0.9308
29 5B2 0.9297
30 LL1 0.9295
31 QKU 0.9283
32 6MW 0.9282
33 1FE 0.9263
34 78Y 0.9257
35 3C5 0.9256
36 TCR 0.9256
37 DXK 0.9245
38 4FF 0.9234
39 ZZA 0.9233
40 VFM 0.9232
41 MS0 0.9224
42 LFQ 0.9221
43 2D2 0.9220
44 2JX 0.9219
45 4AU 0.9219
46 RVE 0.9217
47 363 0.9209
48 D1G 0.9209
49 F40 0.9203
50 KWB 0.9202
51 1SF 0.9200
52 UN3 0.9199
53 5V7 0.9196
54 G14 0.9196
55 7O4 0.9189
56 60L 0.9189
57 GNJ 0.9187
58 PUE 0.9180
59 FZ0 0.9179
60 M5H 0.9179
61 AJ1 0.9179
62 NIR 0.9175
63 YE7 0.9170
64 XI7 0.9169
65 2GQ 0.9166
66 A6W 0.9164
67 K48 0.9159
68 P4L 0.9156
69 WV7 0.9154
70 EV2 0.9142
71 4ZF 0.9141
72 BIK 0.9140
73 ZME 0.9138
74 OCZ 0.9136
75 0DF 0.9130
76 PIQ 0.9130
77 H7S 0.9130
78 4G2 0.9121
79 AZM 0.9115
80 3D8 0.9114
81 YE6 0.9100
82 L1T 0.9098
83 2P3 0.9094
84 GNV 0.9094
85 833 0.9092
86 3VQ 0.9090
87 9UL 0.9085
88 4I8 0.9084
89 9CE 0.9084
90 LWS 0.9076
91 1AJ 0.9067
92 IOP 0.9064
93 5E5 0.9062
94 NK5 0.9061
95 CKA 0.9059
96 TRP 0.9059
97 6FG 0.9056
98 0UL 0.9055
99 A5H 0.9054
100 MZM 0.9052
101 5GT 0.9052
102 P93 0.9051
103 2QU 0.9051
104 M78 0.9048
105 NPX 0.9046
106 795 0.9044
107 D2G 0.9042
108 SSY 0.9042
109 FCD 0.9041
110 D3G 0.9040
111 6C8 0.9039
112 U4J 0.9037
113 5NN 0.9036
114 RGK 0.9035
115 NKI 0.9031
116 6C9 0.9030
117 H4B 0.9027
118 BVS 0.9026
119 DRG 0.9024
120 A73 0.9024
121 HH6 0.9023
122 AMR 0.9022
123 WLH 0.9021
124 549 0.9014
125 NPS 0.9013
126 Q2S 0.9011
127 JTA 0.9009
128 1V3 0.9009
129 3F4 0.9009
130 30G 0.9008
131 MMJ 0.9007
132 1V1 0.9006
133 V2Z 0.9004
134 2QV 0.9002
135 SZ5 0.9001
136 4GU 0.8999
137 5P3 0.8997
138 A9B 0.8996
139 YZ9 0.8991
140 CX4 0.8987
141 VM7 0.8986
142 4Z9 0.8986
143 X6W 0.8986
144 1V4 0.8984
145 28A 0.8983
146 657 0.8982
147 VFJ 0.8982
148 7L4 0.8978
149 BGU 0.8978
150 M83 0.8976
151 CUT 0.8976
152 2J2 0.8974
153 5C1 0.8973
154 5H6 0.8973
155 2GD 0.8972
156 8G6 0.8972
157 AED 0.8970
158 1FL 0.8968
159 C4E 0.8967
160 P9E 0.8962
161 3GX 0.8962
162 AVX 0.8960
163 CSN 0.8957
164 ODK 0.8956
165 AV4 0.8955
166 KW8 0.8953
167 JF5 0.8952
168 J38 0.8952
169 1XS 0.8951
170 C0W 0.8950
171 20D 0.8949
172 DFL 0.8949
173 KCH 0.8948
174 JMG 0.8940
175 HSA 0.8939
176 EAJ 0.8939
177 1HP 0.8936
178 9JT 0.8935
179 NFZ 0.8933
180 M4N 0.8932
181 8CC 0.8931
182 25F 0.8931
183 6KT 0.8930
184 MKN 0.8930
185 0NX 0.8930
186 7MW 0.8928
187 LI7 0.8927
188 BIO 0.8926
189 6DQ 0.8924
190 IQZ 0.8924
191 DTR 0.8924
192 0OL 0.8922
193 ET0 0.8920
194 47V 0.8919
195 X2M 0.8918
196 6C5 0.8916
197 FCW 0.8916
198 S60 0.8916
199 5TO 0.8913
200 B41 0.8913
201 W8L 0.8907
202 2LW 0.8907
203 9XZ 0.8904
204 6HO 0.8903
205 VGS 0.8902
206 1ZC 0.8902
207 ISC 0.8902
208 LR2 0.8901
209 LTN 0.8900
210 2UZ 0.8898
211 ZRK 0.8896
212 E9S 0.8895
213 9BF 0.8894
214 0OY 0.8893
215 J1K 0.8891
216 RK4 0.8889
217 HKK 0.8888
218 492 0.8888
219 PJK 0.8887
220 OA1 0.8887
221 4V2 0.8886
222 5ZM 0.8885
223 JWS 0.8885
224 5KN 0.8883
225 C0H 0.8881
226 JFS 0.8881
227 28B 0.8880
228 WUB 0.8878
229 9FH 0.8878
230 L22 0.8878
231 IDZ 0.8874
232 HBI 0.8873
233 NAL 0.8873
234 S0E 0.8873
235 GO2 0.8872
236 CNI 0.8871
237 6J9 0.8870
238 S62 0.8869
239 S46 0.8869
240 6C4 0.8867
241 EQA 0.8866
242 JVD 0.8862
243 272 0.8861
244 TMG 0.8859
245 37E 0.8858
246 NIY 0.8857
247 IQ5 0.8856
248 XDK 0.8854
249 TIA 0.8854
250 H2W 0.8854
251 0FR 0.8853
252 GNY 0.8853
253 R20 0.8853
254 3CX 0.8852
255 EUE 0.8851
256 CUQ 0.8850
257 A7Q 0.8849
258 2PK 0.8848
259 39Z 0.8848
260 4CN 0.8845
261 BZQ 0.8843
262 S7S 0.8843
263 CDJ 0.8842
264 ZEA 0.8842
265 0SX 0.8841
266 WDW 0.8841
267 ATX 0.8839
268 5VU 0.8836
269 7EH 0.8835
270 C53 0.8835
271 P7V 0.8835
272 BZJ 0.8833
273 9F8 0.8833
274 6NZ 0.8831
275 EYJ 0.8829
276 3CA 0.8829
277 KYN 0.8829
278 HA6 0.8826
279 2PW 0.8825
280 VT3 0.8823
281 QIV 0.8822
282 36Z 0.8821
283 PZX 0.8821
284 0SY 0.8821
285 3SU 0.8820
286 DDC 0.8819
287 3VW 0.8817
288 LNN 0.8817
289 BZE 0.8814
290 DG2 0.8813
291 I2E 0.8811
292 344 0.8809
293 B2T 0.8807
294 S98 0.8805
295 M4E 0.8804
296 ITE 0.8803
297 BQ2 0.8802
298 3IL 0.8798
299 JF8 0.8796
300 MD6 0.8795
301 LZ5 0.8794
302 KLE 0.8792
303 2PV 0.8791
304 N4E 0.8791
305 K80 0.8790
306 69W 0.8789
307 RCV 0.8788
308 T21 0.8787
309 M3W 0.8786
310 SKF 0.8786
311 1VK 0.8786
312 HNT 0.8784
313 FER 0.8784
314 D25 0.8779
315 DX2 0.8779
316 1OT 0.8778
317 RD4 0.8776
318 SU9 0.8774
319 BBY 0.8774
320 0OK 0.8774
321 108 0.8774
322 EV3 0.8773
323 7FU 0.8773
324 IOS 0.8773
325 Q5M 0.8772
326 G6Q 0.8772
327 K7H 0.8771
328 9RM 0.8770
329 0OM 0.8769
330 2UD 0.8769
331 96Z 0.8768
332 F2W 0.8768
333 PA5 0.8767
334 M6R 0.8766
335 6XC 0.8765
336 5WN 0.8765
337 1QP 0.8764
338 S45 0.8763
339 RUG 0.8762
340 5DL 0.8761
341 EVO 0.8758
342 R8Y 0.8757
343 VXX 0.8757
344 5LD 0.8756
345 P9I 0.8755
346 BQ5 0.8753
347 AJG 0.8753
348 F63 0.8752
349 JP2 0.8750
350 XCG 0.8750
351 4MB 0.8749
352 5O6 0.8747
353 Y3L 0.8747
354 F6P 0.8745
355 B21 0.8744
356 B4L 0.8744
357 91F 0.8742
358 VUP 0.8742
359 92P 0.8740
360 8NX 0.8740
361 PAN 0.8739
362 BP7 0.8737
363 LIG 0.8735
364 GNR 0.8735
365 2WU 0.8732
366 2FX 0.8732
367 8D6 0.8729
368 3AK 0.8729
369 6DH 0.8728
370 AH6 0.8727
371 KYA 0.8727
372 HQJ 0.8727
373 ISJ 0.8726
374 NIF 0.8726
375 X48 0.8723
376 Q8D 0.8722
377 52F 0.8720
378 PRO GLY 0.8720
379 GZ2 0.8720
380 8NB 0.8720
381 H35 0.8719
382 CK2 0.8719
383 Q8G 0.8719
384 KLS 0.8718
385 BSA 0.8717
386 LF5 0.8717
387 AZY 0.8716
388 0RY 0.8715
389 M6Z 0.8715
390 DI9 0.8714
391 6FB 0.8713
392 SOV 0.8712
393 36M 0.8712
394 6QT 0.8711
395 AGP 0.8708
396 1X8 0.8708
397 JGB 0.8707
398 S0D 0.8707
399 0FS 0.8706
400 78P 0.8705
401 08C 0.8704
402 A63 0.8704
403 DMA 0.8701
404 L5V 0.8701
405 3QV 0.8700
406 54X 0.8696
407 PDC 0.8691
408 QMS 0.8691
409 OX2 0.8690
410 R9G 0.8689
411 D1Y 0.8688
412 5ER 0.8687
413 5GV 0.8686
414 L07 0.8685
415 BPU 0.8685
416 TJM 0.8683
417 S6P 0.8683
418 GNG 0.8682
419 67X 0.8681
420 HRD 0.8680
421 L03 0.8680
422 3TC 0.8678
423 42R 0.8677
424 E9L 0.8677
425 MUR 0.8677
426 FT6 0.8674
427 N0Z 0.8673
428 XFE 0.8670
429 N7I 0.8668
430 RSV 0.8668
431 TQL 0.8667
432 OQC 0.8667
433 Z21 0.8665
434 HHB 0.8664
435 3Y7 0.8663
436 7I2 0.8660
437 1Q4 0.8659
438 AXX 0.8659
439 ZRL 0.8658
440 CC5 0.8657
441 JGY 0.8656
442 FC2 0.8656
443 55D 0.8655
444 HJ7 0.8655
445 CIY 0.8655
446 OTA 0.8655
447 27F 0.8654
448 EAE 0.8653
449 90G 0.8651
450 6PG 0.8650
451 BPY 0.8650
452 78U 0.8649
453 OW7 0.8649
454 7G2 0.8642
455 DNF 0.8640
456 D9Z 0.8640
457 H6P 0.8640
458 F6R 0.8639
459 FF2 0.8638
460 5DS 0.8638
461 FQX 0.8636
462 NDG 0.8634
463 68B 0.8629
464 7ZL 0.8629
465 2J1 0.8626
466 14W 0.8626
467 CBE 0.8625
468 TB8 0.8625
469 NYJ 0.8624
470 6SD 0.8621
471 9F5 0.8621
472 A98 0.8619
473 OKM 0.8617
474 1HR 0.8612
475 6PB 0.8610
476 PTR 0.8607
477 3R4 0.8606
478 4NP 0.8606
479 DY8 0.8604
480 ONR 0.8600
481 EAT 0.8600
482 MBP 0.8596
483 GF4 0.8594
484 TXW 0.8593
485 6H2 0.8591
486 6TJ 0.8591
487 F18 0.8591
488 3JC 0.8590
489 ERZ 0.8588
490 C82 0.8586
491 K4V 0.8583
492 ZYQ 0.8581
493 ASE 0.8580
494 4TU 0.8576
495 PD2 0.8575
496 DT7 0.8570
497 6L6 0.8570
498 YTX 0.8569
499 C2Y 0.8566
500 KPV 0.8566
501 WG8 0.8559
502 8G0 0.8553
503 ZSP 0.8548
504 PLP 0.8543
505 BBP 0.8541
506 W23 0.8541
507 OPA 0.8540
508 FX5 0.8537
509 3C3 0.8533
510 4XF 0.8518
511 LO1 0.8514
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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