Receptor
PDB id Resolution Class Description Source Keywords
4Y2V 2.4 Å EC: 3.3.2.10 STRUCTURE OF SOLUBLE EPOXIDE HYDROLASE IN COMPLEX WITH (4-BR CYCLOPROPYL-1H-PYRAZOL-1-YL)ACETIC ACID 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
4A5 A:602;
 Valid;
 none;
 ic50 = 91 uM
245.073 C8 H9 Br N2 O2 c1c(c...
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: 4A5; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4A5 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 4A5; Similar ligands found: 475
No: Ligand Similarity coefficient
1 VNL 0.9454
2 4AV 0.9402
3 F31 0.9371
4 SSC 0.9262
5 DNF 0.9260
6 463 0.9259
7 MNP 0.9245
8 VXX 0.9242
9 0W8 0.9230
10 MB1 0.9230
11 4M4 0.9219
12 EUG 0.9219
13 VOH 0.9217
14 TWO 0.9211
15 PDC 0.9180
16 V55 0.9179
17 SRO 0.9164
18 OW7 0.9163
19 H7Y 0.9137
20 4HM 0.9127
21 8NX 0.9104
22 3MB 0.9101
23 PD2 0.9095
24 F0J 0.9094
25 TSR 0.9091
26 MZM 0.9082
27 XQK 0.9072
28 EOL 0.9068
29 8WO 0.9060
30 DNC 0.9054
31 CSN 0.9049
32 TSS 0.9047
33 3MF 0.9047
34 OMD 0.9047
35 MQB 0.9040
36 RD4 0.9038
37 AX3 0.9033
38 AEH 0.9029
39 PJL 0.9023
40 3R6 0.9022
41 6R8 0.9016
42 NPA 0.9012
43 NAG 0.9010
44 2D3 0.9008
45 4ME 0.9006
46 R1P 0.9005
47 0LH 0.9003
48 5RO 0.8994
49 C9E 0.8990
50 091 0.8989
51 FWB 0.8988
52 AH8 0.8986
53 FXH 0.8985
54 OTD 0.8983
55 8G0 0.8981
56 3EB 0.8981
57 M0W 0.8980
58 NVU 0.8979
59 E35 0.8976
60 IAC 0.8970
61 GSY 0.8963
62 BK9 0.8962
63 GF4 0.8960
64 O2A 0.8959
65 DA4 0.8952
66 XEN 0.8949
67 KDG 0.8949
68 OIA 0.8944
69 1X7 0.8941
70 X0W 0.8939
71 8XQ 0.8937
72 M1H 0.8935
73 HQ9 0.8935
74 A29 0.8934
75 M0Q 0.8930
76 NGT 0.8929
77 0F9 0.8929
78 OVP 0.8926
79 ICO 0.8925
80 CFA 0.8924
81 1AL 0.8918
82 8GK 0.8918
83 KTA 0.8917
84 9KH 0.8916
85 GHM 0.8915
86 ONR 0.8915
87 2MN 0.8914
88 HNQ 0.8913
89 4XY 0.8912
90 OVM 0.8912
91 C2U 0.8911
92 STX 0.8909
93 CWJ 0.8909
94 HLD 0.8908
95 C2Y 0.8907
96 CIY 0.8905
97 2SX 0.8904
98 5WY 0.8901
99 PQK 0.8900
100 R9Y 0.8899
101 HLZ 0.8896
102 IOS 0.8893
103 7VS 0.8893
104 FOT 0.8892
105 DEW 0.8892
106 069 0.8888
107 NFQ 0.8887
108 1Z8 0.8887
109 0GZ 0.8886
110 M1E 0.8884
111 I3A 0.8884
112 NGO 0.8884
113 JYB 0.8882
114 NCD 0.8882
115 7I2 0.8881
116 67X 0.8879
117 OW4 0.8877
118 F12 0.8877
119 NLA 0.8876
120 FUD 0.8874
121 2UZ 0.8872
122 JXZ 0.8871
123 7FF 0.8870
124 FLC 0.8869
125 PFL 0.8869
126 QSB 0.8867
127 2C0 0.8862
128 URC 0.8861
129 0FK 0.8859
130 B4O 0.8856
131 IHB 0.8856
132 8VE 0.8854
133 OXC 0.8854
134 9TW 0.8851
135 JND 0.8848
136 92P 0.8846
137 14W 0.8845
138 GV9 0.8843
139 P9P 0.8843
140 CHB 0.8840
141 AS3 0.8838
142 PHE 0.8838
143 5RN 0.8837
144 7WR 0.8836
145 NLG 0.8836
146 HQJ 0.8833
147 4VY 0.8832
148 8VN 0.8830
149 AY4 0.8830
150 M4E 0.8830
151 R8Y 0.8830
152 5WZ 0.8829
153 2ZQ 0.8828
154 JXN 0.8827
155 M1Z 0.8826
156 NOK 0.8825
157 XQI 0.8824
158 RM1 0.8823
159 M5N 0.8822
160 DHB 0.8822
161 N7I 0.8821
162 1KP 0.8820
163 8TX 0.8819
164 ORO 0.8819
165 EV0 0.8819
166 7UC 0.8818
167 263 0.8817
168 7HQ 0.8814
169 L99 0.8812
170 TZM 0.8811
171 EXD 0.8809
172 2AL 0.8807
173 CIT 0.8806
174 IJZ 0.8806
175 DIE 0.8805
176 1F1 0.8805
177 NLQ 0.8803
178 5LD 0.8801
179 0W1 0.8801
180 LEL 0.8799
181 7ZE 0.8798
182 VM1 0.8796
183 692 0.8795
184 Q6T 0.8795
185 ZON 0.8794
186 EPR 0.8794
187 36M 0.8793
188 ATX 0.8792
189 I7B 0.8791
190 DI6 0.8790
191 55D 0.8788
192 54G 0.8787
193 7MU 0.8786
194 SAF 0.8785
195 GTQ 0.8784
196 AOR 0.8783
197 DIU 0.8782
198 4MU 0.8780
199 61M 0.8780
200 5OF 0.8779
201 L5V 0.8779
202 F2W 0.8779
203 SG2 0.8777
204 2A9 0.8777
205 42C 0.8775
206 GT0 0.8772
207 MYJ 0.8771
208 FRU 0.8771
209 4TU 0.8771
210 AJY 0.8771
211 IFP 0.8770
212 KT7 0.8769
213 NBG 0.8767
214 GOJ 0.8767
215 DBX 0.8767
216 0HN 0.8766
217 GAB 0.8766
218 42J 0.8765
219 M5H 0.8764
220 5M0 0.8763
221 4NO 0.8762
222 PRZ 0.8754
223 93K 0.8754
224 M2K 0.8751
225 5MK 0.8748
226 YTX 0.8748
227 SX1 0.8746
228 6J9 0.8745
229 5RG 0.8745
230 R20 0.8745
231 15N 0.8745
232 SYA 0.8744
233 1QP 0.8743
234 BZ3 0.8743
235 ASC 0.8743
236 I7A 0.8742
237 BGC 0.8742
238 9TZ 0.8739
239 BDP 0.8739
240 2O6 0.8736
241 6DP 0.8735
242 KJU 0.8735
243 MWP 0.8734
244 X0V 0.8733
245 SBK 0.8732
246 KW8 0.8731
247 5F5 0.8731
248 HA5 0.8729
249 4SX 0.8729
250 FIX 0.8728
251 Q88 0.8728
252 KTW 0.8727
253 6ME 0.8727
254 ESI 0.8724
255 DQU 0.8723
256 M3Q 0.8722
257 N8Y 0.8721
258 OVV 0.8720
259 3HB 0.8719
260 2LY 0.8718
261 TQU 0.8718
262 0HO 0.8717
263 MN9 0.8716
264 3A9 0.8715
265 44V 0.8714
266 JR2 0.8711
267 293 0.8709
268 SKM 0.8708
269 6CS 0.8706
270 UAN 0.8705
271 INO 0.8703
272 9MG 0.8703
273 D1X 0.8701
274 ZME 0.8700
275 EYK 0.8700
276 KUF 0.8700
277 3NT 0.8698
278 2V0 0.8698
279 QMS 0.8698
280 SYV 0.8698
281 DHK 0.8697
282 5OB 0.8697
283 TRP 0.8696
284 152 0.8696
285 II6 0.8696
286 8HC 0.8696
287 4NC 0.8694
288 0JD 0.8694
289 A9O 0.8692
290 GO8 0.8690
291 DBJ 0.8690
292 MMN 0.8689
293 LLH 0.8688
294 QPR 0.8688
295 MO8 0.8686
296 JXW 0.8685
297 GLR 0.8684
298 9UL 0.8682
299 JG8 0.8682
300 FE DB1 0.8680
301 Q71 0.8679
302 9R5 0.8679
303 6XI 0.8678
304 45L 0.8678
305 8WT 0.8678
306 30G 0.8678
307 3HM 0.8675
308 4A3 0.8675
309 64C 0.8675
310 HHR 0.8674
311 PH2 0.8674
312 XAZ 0.8673
313 M6Z 0.8673
314 PRO GLY 0.8673
315 MS0 0.8671
316 3Z7 0.8670
317 4Z4 0.8667
318 AKH 0.8667
319 MUC 0.8666
320 DXP 0.8665
321 Q08 0.8665
322 4FH 0.8665
323 Z5P 0.8665
324 8ZE 0.8664
325 2HO 0.8664
326 NQM 0.8662
327 NIG 0.8661
328 RJY 0.8661
329 JFJ 0.8660
330 HX3 0.8659
331 M5E 0.8659
332 UNC 0.8657
333 E7Z 0.8657
334 TNX 0.8656
335 9FE 0.8656
336 TAG 0.8656
337 4ZC 0.8654
338 FHB 0.8651
339 LNR 0.8651
340 75K 0.8650
341 J9Q 0.8650
342 HLP 0.8650
343 EGR 0.8650
344 KYA 0.8648
345 UFO 0.8647
346 3DM 0.8645
347 AW5 0.8645
348 QSH 0.8645
349 3OC 0.8644
350 0GY 0.8643
351 SXS 0.8642
352 OTW 0.8642
353 MPV 0.8642
354 LX1 0.8641
355 S3P 0.8641
356 8XL 0.8640
357 GDE 0.8640
358 KKN 0.8639
359 NNO 0.8637
360 53C 0.8636
361 209 0.8634
362 X8D 0.8633
363 2FY 0.8633
364 MAH 0.8632
365 AOS 0.8632
366 1H1 0.8631
367 9FL 0.8631
368 HHS 0.8629
369 2EC 0.8627
370 ICT 0.8626
371 8WQ 0.8626
372 QUS 0.8626
373 3MG 0.8624
374 6LW 0.8624
375 FDR 0.8624
376 IQ5 0.8624
377 GLC 0.8624
378 B62 0.8623
379 1U6 0.8621
380 EN1 0.8620
381 4XV 0.8620
382 CWM 0.8619
383 6RQ 0.8617
384 GCB 0.8617
385 EA1 0.8617
386 DOR 0.8616
387 BPU 0.8615
388 OSB 0.8615
389 5JQ 0.8611
390 CWS 0.8610
391 0A9 0.8610
392 Q24 0.8609
393 HPT 0.8609
394 PRF 0.8609
395 DIN 0.8609
396 JF1 0.8609
397 REL 0.8609
398 TXW 0.8608
399 6VD 0.8608
400 9AP 0.8608
401 FGZ 0.8608
402 GLY PRO 0.8607
403 0P6 0.8607
404 GLO 0.8607
405 2F6 0.8606
406 3BZ 0.8605
407 5GU 0.8605
408 NTZ 0.8605
409 1P7 0.8604
410 DHS 0.8603
411 790 0.8601
412 LDR 0.8601
413 9UG 0.8600
414 IL5 0.8598
415 TIU 0.8597
416 PQZ 0.8597
417 ACE PHE 0.8597
418 GCO 0.8596
419 6HO 0.8596
420 LDP 0.8596
421 LT2 0.8594
422 97T 0.8593
423 WCE 0.8593
424 AVO 0.8593
425 JLZ 0.8592
426 EKZ 0.8591
427 TTY 0.8590
428 LZM 0.8590
429 QAT 0.8589
430 34D 0.8588
431 GCU 0.8585
432 A3M 0.8583
433 ES7 0.8583
434 DLT 0.8582
435 344 0.8580
436 ES0 0.8576
437 23J 0.8572
438 PEY 0.8571
439 B55 0.8570
440 XXG 0.8570
441 FA6 0.8570
442 AHN 0.8569
443 BCU 0.8569
444 20J 0.8569
445 ZYQ 0.8568
446 EGV 0.8568
447 4WK 0.8568
448 NSG 0.8566
449 42A 0.8566
450 JP2 0.8566
451 4KL 0.8566
452 ISC 0.8565
453 ALA PRO 0.8561
454 IPT 0.8559
455 YQA 0.8559
456 5DL 0.8558
457 PFF 0.8558
458 P7Y 0.8557
459 6TZ 0.8557
460 KBB 0.8556
461 HQD 0.8556
462 KOJ 0.8556
463 3BU 0.8556
464 ARP 0.8554
465 C26 0.8551
466 BTY 0.8550
467 NMJ 0.8545
468 X8Z 0.8544
469 J5I 0.8541
470 XHP 0.8540
471 GLU 0.8533
472 BZE 0.8532
473 3AB 0.8528
474 2K8 0.8527
475 LYL 0.8519
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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