Receptor
PDB id Resolution Class Description Source Keywords
2CJP 1.95 Å EC: 3.3.2.3 STRUCTURE OF POTATO (SOLANUM TUBEROSUM) EPOXIDE HYDROLASE I SOLANUM TUBEROSUM HYDROLASE
Ref.: X-RAY STRUCTURE OF POTATO EPOXIDE HYDROLASE SHEDS L SUBSTRATE SPECIFICITY IN PLANT ENZYMES. PROTEIN SCI. V. 15 1628 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO B:1323;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
PG4 A:1322;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
VPR B:1322;
Valid;
none;
Ki = 0.8 mM
143.227 C8 H17 N O CCCC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CJP 1.95 Å EC: 3.3.2.3 STRUCTURE OF POTATO (SOLANUM TUBEROSUM) EPOXIDE HYDROLASE I SOLANUM TUBEROSUM HYDROLASE
Ref.: X-RAY STRUCTURE OF POTATO EPOXIDE HYDROLASE SHEDS L SUBSTRATE SPECIFICITY IN PLANT ENZYMES. PROTEIN SCI. V. 15 1628 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2CJP Ki = 0.8 mM VPR C8 H17 N O CCCC(CCC)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2CJP Ki = 0.8 mM VPR C8 H17 N O CCCC(CCC)C....
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: VPR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 VPR 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: VPR; Similar ligands found: 119
No: Ligand Similarity coefficient
1 NFQ 0.9456
2 EKN 0.9337
3 AN0 0.9327
4 P4B 0.9297
5 AOR 0.9272
6 DPJ 0.9260
7 DPF 0.9233
8 1AL 0.9197
9 12M 0.9191
10 CIT 0.9176
11 TRA 0.9166
12 NCD 0.9161
13 FLC 0.9151
14 2EH 0.9148
15 GLY LEU 0.9142
16 TRC 0.9103
17 AME 0.9101
18 GLY PRO 0.9099
19 OEM 0.9095
20 MLE 0.9094
21 SC2 0.9083
22 ICT 0.9059
23 CDT 0.9057
24 DIG 0.9012
25 ASP 0.8992
26 TEN 0.8988
27 NLQ 0.8986
28 NIG 0.8985
29 CDV 0.8984
30 CIZ 0.8971
31 2PG 0.8954
32 AUD 0.8940
33 AH8 0.8937
34 HCS 0.8906
35 GLY ASP 0.8903
36 SIF 0.8900
37 NTC 0.8896
38 ASN 0.8886
39 MEV 0.8884
40 II6 0.8881
41 S76 0.8879
42 XSP 0.8877
43 N8P 0.8859
44 G4D 0.8853
45 FPK 0.8851
46 NVA 0.8846
47 ORN 0.8837
48 6LW 0.8832
49 2DR 0.8831
50 ZZ3 0.8825
51 BRR 0.8823
52 SF6 0.8818
53 2A7 0.8818
54 HSE 0.8815
55 ATH 0.8807
56 GLY MET 0.8805
57 X1R 0.8803
58 V55 0.8798
59 AQK 0.8792
60 PEZ 0.8781
61 NLG 0.8778
62 IPM 0.8775
63 V6F 0.8768
64 32O 0.8768
65 GLY CYS 0.8757
66 IXW 0.8757
67 AS3 0.8754
68 MET 0.8748
69 0FA 0.8748
70 ORO 0.8744
71 C2A 0.8741
72 LEU 0.8731
73 DMO 0.8731
74 JYD 0.8730
75 9X7 0.8727
76 NLE 0.8716
77 P22 0.8709
78 EV0 0.8706
79 DAB 0.8703
80 HCA 0.8703
81 CSS 0.8700
82 3Z7 0.8697
83 P23 0.8695
84 CCB 0.8690
85 0CG 0.8685
86 OXC 0.8683
87 NTM 0.8680
88 SF9 0.8679
89 MED 0.8677
90 4SD 0.8676
91 PHT 0.8674
92 MLT 0.8671
93 NMJ 0.8667
94 JFJ 0.8664
95 D1X 0.8659
96 ITN 0.8655
97 B2J 0.8652
98 VOH 0.8652
99 EUG 0.8642
100 HCT 0.8633
101 47J 0.8627
102 DOR 0.8625
103 LMR 0.8617
104 34D 0.8609
105 4HM 0.8605
106 1U1 0.8603
107 8EW 0.8601
108 M2H 0.8600
109 KLW 0.8595
110 3AL 0.8595
111 XYL 0.8559
112 RBL 0.8557
113 5HY 0.8555
114 4ZC 0.8554
115 ALA LEU 0.8552
116 AW5 0.8543
117 RB0 0.8532
118 RB5 0.8532
119 4XR 0.8515
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CJP; Ligand: VPR; 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: 2cjp.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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