Receptor
PDB id Resolution Class Description Source Keywords
4H3B 2.08 Å EC: 2.7.11.24 CRYSTAL STRUCTURE OF JNK3 IN COMPLEX WITH SAB PEPTIDE HOMO SAPIENS SH3BP-5 MAPK KINASE TRANSFERASE
Ref.: STRUCTURAL MECHANISMS OF ALLOSTERY AND AUTOINHIBITI FAMILY KINASES. STRUCTURE V. 20 2174 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
VAL VAL ARG PRO GLY SER LEU ASP LEU PRO B:341;
D:341;
 Valid;
Valid;
 none;
none;
 Kd = 17.2 uM
1037.25 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WHZ 1.79 Å EC: 2.7.11.24 DESIGN AND SYNTHESIS OF HIGHLY POTENT AND ISOFORM SELECTIVE INHIBITORS: SAR STUDIES ON AMINOPYRAZOLE DERIVATIVES HOMO SAPIENS JNK3 JNK2 JNK1 P38 KINASE INHIBITOR PARKINSON DISEASE SELECTIVITY AMINOPYRAZOLE
Ref.: DESIGN AND SYNTHESIS OF HIGHLY POTENT AND ISOFORM S JNK3 INHIBITORS: SAR STUDIES ON AMINOPYRAZOLE DERIV J.MED.CHEM. V. 57 10013 2014
Members (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 4H3B Kd = 17.2 uM VAL VAL ARG PRO GLY SER LEU ASP LEU PRO n/a n/a
2 3KVX ic50 = 0.148 uM FMY C26 H27 F N8 O2 c1cc(ccc1/....
3 4H39 Kd = 0.8 uM PRO LYS ARG PRO THR THR LEU ASN LEU PHE n/a n/a
4 4AWI ic50 = 1 uM AQ2 C21 H25 N3 O4 S2 CC(C)c1cc2....
5 2O0U ic50 = 3.2 uM C0M C27 H28 N4 O2 S c1ccc2c(c1....
6 2P33 ic50 = 57 nM J07 C20 H23 Cl N6 O CCNC(=O)N1....
7 2ZDU - 446 C28 H23 Br N2 O6 COC(=O)C1=....
8 2B1P ic50 = 3 nM AIZ C26 H26 Cl N5 O3 CN(C)CCCC(....
9 2OK1 Ki = 0.55 uM 33A C21 H17 Cl N4 O c1ccc(cc1)....
10 3OXI ic50 = 2.2 uM SYY C12 H11 N O3 S2 COC(=O)c1c....
11 3OY1 ic50 = 0.016 uM 589 C28 H31 N5 O2 c1ccc2cc(c....
12 6EMH ic50 = 833 nM BGE C19 H21 N5 O Cc1c([nH]c....
13 2ZDT - 46C C26 H20 Cl N O4 CCC(=O)C1=....
14 3ELJ - GS7 C22 H21 F N6 O4 S COc1cc(ccc....
15 3FI2 ic50 = 0.025 uM JK1 C26 H25 N5 O5 COc1cc(cc(....
16 4L7F ic50 = 160 nM 1V5 C26 H26 F N5 O2 c1cc(ccc1C....
17 6EQ9 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
18 2WAJ ic50 = 0.398 uM SNB C16 H13 Br Cl N O COc1cc2c(c....
19 4QTD ic50 = 1080 nM 38Z C33 H33 N9 O2 c1cnc(nc1)....
20 6EKD ic50 = 184 nM B9K C20 H23 N5 O S Cc1c([nH]c....
21 3G9L Ki = 0.74 uM J67 C25 H19 F N2 O4 c1ccc(cc1)....
22 4Y46 ic50 = 11 nM 4F2 C22 H32 N6 O2 CC(C)NC(=O....
23 1PMN ic50 = 7.1 nM 984 C25 H30 Cl2 N6 CCCn1c(c(n....
24 3FI3 ic50 = 12 nM JK2 C29 H25 F N4 O4 COc1cc(cc(....
25 2O2U ic50 = 4 uM 738 C16 H13 F N2 O S c1ccc(c(c1....
26 4W4V ic50 = 866 nM 3H8 C23 H19 Cl N6 O2 Cc1cc(ccn1....
27 3DA6 - BZ9 C28 H23 N7 O Cc1cc(c2cc....
28 2R9S ic50 = 0.15 uM 255 C24 H24 N4 O2 S CC(C)(C)NS....
29 4Y5H ic50 = 15 nM 519 C20 H30 N6 O2 CC(C)NC(=O....
30 4X21 Kd = 36 nM 3WH C20 H23 I N6 O CCNC(=O)N1....
31 3RTP ic50 = 7 nM 34I C18 H14 N6 O2 S c1ccc2c(c1....
32 3PZE - CFK C12 H11 N3 O2 S c1ccc(cc1)....
33 4Z9L ic50 = 1.6 nM 880 C27 H34 Cl2 N6 CCCn1c(c(n....
34 4WHZ ic50 < 1 nM 3NL C24 H23 Cl N8 O2 c1ccc(c(c1....
35 4W4Y ic50 = 3034 nM 3HQ C24 H22 N6 O2 Cc1ccc(cc1....
36 4W4W ic50 = 6630 nM 3HJ C23 H20 N6 O2 Cc1cc(ccn1....
37 3G90 Ki = 0.44 uM J72 C17 H12 F2 N2 O4 c1cc2c(cc1....
38 1PMV ic50 = 150 nM 537 C14 H8 N2 O c1ccc2c(c1....
70% Homology Family (44)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 3TTI ic50 = 0.006 uM KBI C21 H23 F3 N6 O2 c1c(cc(c(c....
2 3TTJ ic50 = 0.21 uM JBI C23 H23 F N6 O COc1ccc(cc....
3 1JNK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
4 4H3B Kd = 17.2 uM VAL VAL ARG PRO GLY SER LEU ASP LEU PRO n/a n/a
5 3KVX ic50 = 0.148 uM FMY C26 H27 F N8 O2 c1cc(ccc1/....
6 4H39 Kd = 0.8 uM PRO LYS ARG PRO THR THR LEU ASN LEU PHE n/a n/a
7 4AWI ic50 = 1 uM AQ2 C21 H25 N3 O4 S2 CC(C)c1cc2....
8 2O0U ic50 = 3.2 uM C0M C27 H28 N4 O2 S c1ccc2c(c1....
9 2P33 ic50 = 57 nM J07 C20 H23 Cl N6 O CCNC(=O)N1....
10 2ZDU - 446 C28 H23 Br N2 O6 COC(=O)C1=....
11 2B1P ic50 = 3 nM AIZ C26 H26 Cl N5 O3 CN(C)CCCC(....
12 2OK1 Ki = 0.55 uM 33A C21 H17 Cl N4 O c1ccc(cc1)....
13 3OXI ic50 = 2.2 uM SYY C12 H11 N O3 S2 COC(=O)c1c....
14 3OY1 ic50 = 0.016 uM 589 C28 H31 N5 O2 c1ccc2cc(c....
15 6EMH ic50 = 833 nM BGE C19 H21 N5 O Cc1c([nH]c....
16 2ZDT - 46C C26 H20 Cl N O4 CCC(=O)C1=....
17 3ELJ - GS7 C22 H21 F N6 O4 S COc1cc(ccc....
18 3FI2 ic50 = 0.025 uM JK1 C26 H25 N5 O5 COc1cc(cc(....
19 4L7F ic50 = 160 nM 1V5 C26 H26 F N5 O2 c1cc(ccc1C....
20 6EQ9 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
21 2WAJ ic50 = 0.398 uM SNB C16 H13 Br Cl N O COc1cc2c(c....
22 4QTD ic50 = 1080 nM 38Z C33 H33 N9 O2 c1cnc(nc1)....
23 6EKD ic50 = 184 nM B9K C20 H23 N5 O S Cc1c([nH]c....
24 3G9L Ki = 0.74 uM J67 C25 H19 F N2 O4 c1ccc(cc1)....
25 4Y46 ic50 = 11 nM 4F2 C22 H32 N6 O2 CC(C)NC(=O....
26 1PMN ic50 = 7.1 nM 984 C25 H30 Cl2 N6 CCCn1c(c(n....
27 3FI3 ic50 = 12 nM JK2 C29 H25 F N4 O4 COc1cc(cc(....
28 2O2U ic50 = 4 uM 738 C16 H13 F N2 O S c1ccc(c(c1....
29 4W4V ic50 = 866 nM 3H8 C23 H19 Cl N6 O2 Cc1cc(ccn1....
30 3DA6 - BZ9 C28 H23 N7 O Cc1cc(c2cc....
31 2R9S ic50 = 0.15 uM 255 C24 H24 N4 O2 S CC(C)(C)NS....
32 4Y5H ic50 = 15 nM 519 C20 H30 N6 O2 CC(C)NC(=O....
33 4X21 Kd = 36 nM 3WH C20 H23 I N6 O CCNC(=O)N1....
34 3RTP ic50 = 7 nM 34I C18 H14 N6 O2 S c1ccc2c(c1....
35 3PZE - CFK C12 H11 N3 O2 S c1ccc(cc1)....
36 4Z9L ic50 = 1.6 nM 880 C27 H34 Cl2 N6 CCCn1c(c(n....
37 4WHZ ic50 < 1 nM 3NL C24 H23 Cl N8 O2 c1ccc(c(c1....
38 4W4Y ic50 = 3034 nM 3HQ C24 H22 N6 O2 Cc1ccc(cc1....
39 4W4W ic50 = 6630 nM 3HJ C23 H20 N6 O2 Cc1cc(ccn1....
40 3G90 Ki = 0.44 uM J72 C17 H12 F2 N2 O4 c1cc2c(cc1....
41 1PMV ic50 = 150 nM 537 C14 H8 N2 O c1ccc2c(c1....
42 5AWM - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
43 3NPC - B96 C31 H37 N5 O3 Cc1ccc(cc1....
44 3E7O ic50 = 120 nM 35F C20 H14 N6 O2 c1cc(cc(c1....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 6GDM - F3Z C33 H33 N9 O2 c1cnc(nc1)....
2 4XP3 - DX4 C5 H5 N5 S c1[nH]c2c(....
3 6QAQ - HVQ C5 H8 N S c1cscc1C[N....
4 3GCV Kd = 74 nM SS6 C29 H30 N8 O Cc1cccc(c1....
5 3L8S Kd = 99 nM BFF C20 H24 Br F2 N5 O3 S c1c(cc(c(c....
6 3RIN ic50 = 1.3 nM I2O C23 H24 N2 O2 Cc1ccc(cc1....
7 5N65 - 8OT C20 H18 N4 S c1ccc(cc1)....
8 4H3B Kd = 17.2 uM VAL VAL ARG PRO GLY SER LEU ASP LEU PRO n/a n/a
9 4ZSL - 4QZ C17 H17 Cl N6 O C[C@@H](c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: VAL VAL ARG PRO GLY SER LEU ASP LEU PRO; Similar ligands found: 72
No: Ligand ECFP6 Tc MDL keys Tc
1 VAL VAL ARG PRO GLY SER LEU ASP LEU PRO 1 1
2 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.6 0.928571
3 VAL MET LEU PRO GLY ARG GLY VAL PRO 0.585526 0.842857
4 ALA PRO ASP THR ARG PRO 0.580882 0.926471
5 ASP LEU THR ARG PRO 0.532847 0.940298
6 ALA PRO ASP THR ARG PRO ALA PRO 0.520833 0.926471
7 ALA PRO ASP THR ARG PRO A2G 0.515337 0.853333
8 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.509804 0.925373
9 ASN ARG PRO ILE LEU SER LEU 0.506757 0.941176
10 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.503311 0.939394
11 SER ALA PRO ASP THR ARG PRO ALA 0.486842 0.941176
12 ALA PRO ASP THR ARG PRO ALA PRO NGA 0.482955 0.853333
13 ALA PRO ASP SER ARG PRO A2G 0.481707 0.853333
14 ALA PRO ASP CYS ARG PRO A2G 0.478788 0.831169
15 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.474286 0.927536
16 GLU PRO GLY GLY SER ARG 0.472222 0.909091
17 LEU PRO GLY GLU GLU ASP LEU PRO GLY 0.469388 0.848485
18 GLY LEU LEU GLY SEP PRO VAL ARG ALA 0.45679 0.861111
19 GLY ARG LEU LEU PRO 0.452555 0.848485
20 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.451613 0.742857
21 SER LEU SER ARG THR PRO ALA ASP GLY ARG 0.451219 0.940298
22 ARG ARG ALA SEP ALA PRO LEU PRO 0.45 0.849315
23 PRO SER ILE ASP ARG SER THR LYS PRO 0.449102 0.955882
24 ASP ARG VAL GLU LEU ASN ALA PRO ARG GLN 0.447205 0.897059
25 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.445161 0.926471
26 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.441341 0.914286
27 ILE SER PRO ARG THR LEU ASP ALA TRP 0.44086 0.90411
28 ASP GLN GLY ARG GLY ARG ARG ARG PRO 0.44 0.863636
29 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.439791 0.88
30 ALA PRO ASP THR ARG PRO EEQ 0.433526 0.831169
31 SER PRO ARG LEU PRO LEU LEU GLU SER 0.433333 0.863636
32 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.43125 0.970149
33 CYS THR PRO SER ARG 0.428571 0.882353
34 VAL PRO LEU ARG PRO MET THR TYR 0.426901 0.853333
35 PRO GLN ILE ILE ASN ARG PRO GLN ASN 0.426752 0.867647
36 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.426035 0.927536
37 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.425 0.857143
38 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.424242 0.871429
39 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.424051 0.816901
40 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.423729 0.901408
41 ALA PRO ASP THR ARG PRO EEN 0.422857 0.820513
42 ARG GLU ARG SER PRO THR ARG 0.422535 0.909091
43 ARG VAL ALA SER PRO THR SER GLY VAL 0.421384 0.940298
44 ARG THR PRO SEP LEU PRO THR 0.421384 0.863014
45 LYS GLY PRO PRO LEU PRO ARG PRO ARG VAL 0.42 0.878788
46 PHE ASN ARG PRO VAL 0.419355 0.855072
47 LYS PRO VAL LEU ARG THR ALA 0.41875 0.925373
48 PRO VAL LYS ARG ARG LEU ASP LEU GLU 0.41875 0.833333
49 GLU LEU PRO LEU VAL LYS ILE 0.416667 0.791045
50 GLY PRO ARG PRO 0.414815 0.818182
51 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.414773 0.913043
52 ALA PRO PRO PRO ARG PRO PRO LYS PRO 0.413333 0.80597
53 SER SER TYR ARG ARG PRO VAL GLY ILE 0.412791 0.902778
54 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.412698 0.835616
55 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.412429 0.888889
56 ACE SER LEU ARG PRO ALA PRO LPD 0.410256 0.955224
57 VAL MET ALA PRO ARG THR LEU PHE LEU 0.409091 0.837838
58 GLU THR LEU LEU ASP LEU ASP PHE ASP PRO 0.409091 0.826087
59 DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.408046 0.810811
60 PRO ALA ILE ILE ASN ARG PRO GLN ASN 0.407643 0.867647
61 ALA MET ALA PRO ARG THR LEU LEU LEU 0.407407 0.861111
62 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.406977 0.871429
63 ACE ARG THR PRO SEP LEU PRO THR PIP 0.406061 0.818182
64 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.405882 0.813333
65 SER ARG ASP HIS SER ARG THR PRO MET 0.405556 0.878378
66 ASN VAL ILE VAL LEU MET LEU PRO MET GLU 0.405229 0.708333
67 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.404762 0.774648
68 ARG VAL ALA SEP PRO THR SER GLY VAL 0.402367 0.863014
69 ILE SER TYR GLY ASN ASP ALA LEU MET PRO 0.402235 0.766234
70 LEU ASP PRO ARG 0.401361 0.893939
71 ARG THR PHE SER PRO THR TYR GLY LEU 0.40113 0.890411
72 SER HIS PRO ARG PRO ILE ARG VAL 0.4 0.928571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WHZ; Ligand: 3NL; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 4whz.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
1 4ARU TLA 2.5974
2 3H9R TAK 28.4848
3 4Y8D 49J 28.5294
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