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Receptor
PDB id Resolution Class Description Source Keywords
4JNC 1.96 Å EC: 3.3.2.10 SOLUBLE EPOXIDE HYDROLASE COMPLEXED WITH A CARBOXAMIDE INHIB HOMO SAPIENS EPOXIDE HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF 1-(1,3,5-TRIAZIN-2-YL)PIPERIDINE-4-CAR AS INHIBITORS OF SOLUBLE EPOXIDE HYDROLASE. BIOORG.MED.CHEM.LETT. V. 23 3584 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1LF A:601;
Valid;
none;
ic50 = 3 nM
408.421 C19 H23 F3 N6 O Cc1nc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4X6X 1.8 Å EC: 3.3.2.10 HUMAN SOLUBLE EPOXIDE HYDROLASE IN COMPLEX WITH A THREE SUBS CYCLOPROPANE DERIVATIVE HOMO SAPIENS HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: THREE-DIMENSIONAL RATIONAL APPROACH TO THE DISCOVER POTENT SUBSTITUTED CYCLOPROPYL UREA SOLUBLE EPOXIDE HYDROLASE INHIBITORS. BIOORG.MED.CHEM.LETT. V. 25 1705 2015
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3ANT ic50 = 8.5 nM S82 C20 H26 N4 O2 CC(C)c1nc(....
2 4JNC ic50 = 3 nM 1LF C19 H23 F3 N6 O Cc1nc(nc(n....
3 6FR2 ic50 = 4.99 nM E3N C21 H30 F3 N3 O5 S CC(C)S(=O)....
4 4X6X ic50 = 2.3 nM S74 C30 H32 N2 O4 c1ccc(cc1)....
5 4X6Y - S94 C21 H24 N2 O2 c1ccc(cc1)....
6 3ANS ic50 = 565 nM S38 C17 H14 N2 O c1ccc(cc1)....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3ANT ic50 = 8.5 nM S82 C20 H26 N4 O2 CC(C)c1nc(....
2 4JNC ic50 = 3 nM 1LF C19 H23 F3 N6 O Cc1nc(nc(n....
3 6FR2 ic50 = 4.99 nM E3N C21 H30 F3 N3 O5 S CC(C)S(=O)....
4 4X6X ic50 = 2.3 nM S74 C30 H32 N2 O4 c1ccc(cc1)....
5 4X6Y - S94 C21 H24 N2 O2 c1ccc(cc1)....
6 3ANS ic50 = 565 nM S38 C17 H14 N2 O c1ccc(cc1)....
50% Homology Family (80)
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 6FR2 ic50 = 4.99 nM E3N C21 H30 F3 N3 O5 S CC(C)S(=O)....
75 4X6X ic50 = 2.3 nM S74 C30 H32 N2 O4 c1ccc(cc1)....
76 4X6Y - S94 C21 H24 N2 O2 c1ccc(cc1)....
77 3ANS ic50 = 565 nM S38 C17 H14 N2 O c1ccc(cc1)....
78 4O08 - PO6 C8 H9 N O2 c1ccc(cc1)....
79 2CJP Ki = 0.8 mM VPR C8 H17 N O CCCC(CCC)C....
80 5NG7 - SER C3 H7 N O3 C([C@@H](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1LF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1LF 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4X6X; Ligand: S74; Similar sites found with APoc: 36
This union binding pocket(no: 1) in the query (biounit: 4x6x.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1IS3 LAT None
2 5EO8 TFU 1.92926
3 3KP6 SAL 1.98676
4 1BRW URA 2.38095
5 2BP1 FLC 2.38095
6 4D4U FUC 2.53968
7 4D52 GXL 2.53968
8 4D52 GIV 2.53968
9 1WB4 SXX 2.6936
10 2F2G HMH 2.71493
11 5Z9S BGC 3.57143
12 5IUY BOG 3.57143
13 5WP4 PC 4.16667
14 3CBG 4FE 4.31034
15 2JFZ DGL 4.31373
16 2JFZ 003 4.31373
17 5AG3 3EB 5.65476
18 3WUC GLC GAL 8.0292
19 3GM5 CIT 8.80503
20 3Q8U ADP 8.9172
21 2IBN I1N 9.2
22 5JP0 BGC 9.22619
23 3G0I VPR 17.8571
24 3R3V FAH 18.3007
25 2OCI TYC 18.5039
26 2DHC DCE 20
27 1EB9 HBA 21.374
28 3U1T MLI 42.0712
29 3B12 FAH 42.7632
30 4F5Z BEZ 43.1438
31 1G42 CP2 43.5811
32 4LXH C1E 43.6823
33 5HK9 64O 44.5183
34 4C6H HE2 46.0481
35 2ZJF BSU 47.619
36 5YAS FAC 47.8599
Pocket No.: 2; Query (leader) PDB : 4X6X; Ligand: S74; Similar sites found with APoc: 10
This union binding pocket(no: 2) in the query (biounit: 4x6x.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4RP9 ASC 1.93548
2 5NLM IOS 2.67857
3 1R37 ETX 2.97619
4 6EOP F15 3.27381
5 1UOU CMU 3.57143
6 2AZ3 CDP 3.65854
7 6CB2 OLC 4.09556
8 4JX1 CAH 5.35714
9 3ZGJ RMN 6.54762
10 3NJQ NJQ 12.9534
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