Receptor
PDB id Resolution Class Description Source Keywords
3OXI 2.2 Å EC: 2.7.11.24 DESIGN AND SYNTHESIS OF DISUBSTITUTED THIOPHENE AND THIAZOLE INHIBITORS OF JNK FOR THE TREATMENT OF NEURODEGENERATIVE DI HOMO SAPIENS JNK INHIBITORS NEURODEGENERATIVE DISEASES KINASE TRANSFERTRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DESIGN AND SYNTHESIS OF DISUBSTITUTED THIOPHENE AND BASED INHIBITORS OF JNK. BIOORG.MED.CHEM.LETT. V. 20 7303 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PRO LYS ARG PRO THR THR LEU ASN LEU PHE J:154;
Valid;
none;
submit data
1173.45 n/a O=C(N...
SYY A:1;
Valid;
none;
ic50 = 2.2 uM
281.351 C12 H11 N O3 S2 COC(=...
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 17 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 = 0.4 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 11 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 = 0.4 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 (232)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5R8X - SLY C13 H13 N O c1ccc(cc1)....
2 3GCV Kd = 74 nM SS6 C29 H30 N8 O Cc1cccc(c1....
3 3L8S Kd = 99 nM BFF C20 H24 Br F2 N5 O3 S c1c(cc(c(c....
4 6Y7Y - OFQ C11 H19 N O C1C2CC3CC1....
5 3RIN ic50 = 1.3 nM I2O C23 H24 N2 O2 Cc1ccc(cc1....
6 5N65 - 8OT C20 H18 N4 S c1ccc(cc1)....
7 4FA2 - SB0 C20 H21 F N4 O2 COc1nccc(n....
8 5R9B - JGM C11 H15 N3 O3 CC(=O)N[C@....
9 2GHM - LIC C24 H28 Cl N5 O3 C[C@@H](C(....
10 5RA0 - JFS C14 H12 N2 O c1ccc2c(c1....
11 1W84 ic50 = 35 uM L12 C15 H14 N2 c1ccc2c(c1....
12 6M95 ic50 = 140 nM J8S C21 H25 N O2 S COc1cc(ccc....
13 4EH5 - IRG C17 H16 N4 c1ccc(cc1)....
14 5R9K - SR4 C11 H10 O3 c1ccc2c(c1....
15 2BAK Kd = 37 nM AQZ C32 H37 N7 O4 Cc1ccc(cc1....
16 3HV6 ic50 = 5500 nM R39 C27 H35 N5 O3 Cc1ccc(cc1....
17 5R9G - RGY C12 H17 N3 O2 Cc1c2c(on1....
18 3HP2 - P36 C19 H16 Br N O2 c1ccc(cc1)....
19 6M9L ic50 = 29 nM J9G C19 H14 F2 N4 O c1ccc(cc1)....
20 6YCU - OKZ C13 H14 N2 O4 S CCCNS(=O)(....
21 1WBO ic50 > 1 mM 2CH C6 H5 Cl O c1ccc(c(c1....
22 4KIQ ic50 = 23 nM 1RA C23 H23 N3 O4 CCOC(=O)n1....
23 3GC7 ic50 = 0.4 nM B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
24 4EH6 - IRG C17 H16 N4 c1ccc(cc1)....
25 5MTX Kd = 17.7 nM FJI C34 H31 F N4 O5 c1ccc(cc1)....
26 2ZB0 Ki = 0.24 uM GK3 C24 H18 N4 O2 Cc1ccc(cc1....
27 2GTM ic50 = 542 nM LID C19 H15 Cl F2 N6 CCn1c2c(cn....
28 5N66 - B96 C31 H37 N5 O3 Cc1ccc(cc1....
29 6Y81 Kd = 25.1 uM OG5 C29 H35 N5 O5 S c1ccc(cc1)....
30 5R94 - SOV C12 H8 N2 O2 Cc1ccc(cc1....
31 2YIX Kd = 3.3 nM YIX C19 H23 N5 O S CCNC(=O)NC....
32 3OCG ic50 = 3 nM OCG C21 H18 N6 O3 Cc1ccc(cc1....
33 1BL7 - SB4 C18 H19 F N6 c1cc(ccc1c....
34 5R99 - SU7 C15 H18 N2 O c1ccc(cc1)....
35 6YJC ic50 = 81.3 nM OSZ C32 H41 N7 O3 c1ccc(cc1)....
36 3P7C ic50 = 0.022 uM P7C C25 H33 Cl2 N5 O3 S CC(C)(C)c1....
37 5RA2 - SV4 C11 H17 N3 Cc1cccnc1N....
38 5R90 - SNJ C15 H12 N2 O c1ccc(cc1)....
39 6Y6V - OE5 C32 H33 N7 O2 Cc1ccc(cc1....
40 5TBE Kd = 4.4 nM 78L C33 H30 F2 N4 O4 S c1cc(sc1)C....
41 4KIP ic50 = 7 nM 1R9 C21 H18 Cl N3 O2 S Cc1ccc(cc1....
42 5R8Y - SMV C5 H5 N S2 c1cc(sc1)C....
43 2EWA - SB2 C21 H16 F N3 O S C[S@](=O)c....
44 2GHL - LIB C23 H26 Cl N5 O3 C[C@@H](C(....
45 1ZZ2 ic50 = 6 uM B11 C24 H26 F N3 O4 S c1ccc(c(c1....
46 5R9H - SQV C10 H13 N O3 C[C@@H](c1....
47 3ZSI - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
48 2YIW - YIW C30 H33 N7 O S CC(C)c1nnc....
49 5WJJ ic50 = 5.4 nM AQY C25 H19 F N6 O2 Cc1cc(ccc1....
50 1A9U - SB2 C21 H16 F N3 O S C[S@](=O)c....
51 6ZWP ic50 = 22.1 nM OE8 C34 H37 F N6 O3 c1ccc(cc1)....
52 1M7Q ic50 = 2.6 nM DQO C24 H20 Cl2 F2 N4 O c1cc(c(c(c....
53 5R91 - SNV C12 H19 N3 O c1ccc(c(c1....
54 5MTY Kd = 1.3 nM HB9 C29 H23 F2 N3 O4 S c1cc(sc1)C....
55 6HWU ic50 = 54.7 nM GE5 C31 H26 F N5 O3 S COc1ccc(c(....
56 4EH7 - IRG C17 H16 N4 c1ccc(cc1)....
57 1YQJ Ki = 7.3 nM 6NP C30 H27 N5 c1ccc(cc1)....
58 4EH3 - NAR C15 H12 O5 c1cc(ccc1[....
59 5R9I - SQY C15 H14 Br N O2 COC(=O)[C@....
60 4AA5 ic50 = 16 nM NQB C24 H27 N5 O2 Cc1ccc(cc1....
61 1OVE ic50 = 0.74 nM 358 C26 H22 Cl2 F2 N2 O c1cc(c(c(c....
62 3UVP ic50 = 0.035 uM 048 C24 H21 F N2 O2 c1ccc(cc1)....
63 5N67 - 8ON C28 H30 N6 O CC(=O)N1CC....
64 3NNV ic50 = 27 nM 437 C25 H26 N4 O2 CC(C)(C)c1....
65 3CTQ ic50 = 40 nM 337 C30 H34 N6 O5 S Cc1ccc(cc1....
66 5R9T - 6T5 C13 H16 N4 O CC1=NNC(=O....
67 5R96 - SQ7 C9 H5 Cl N2 O2 c1cc(ccc1N....
68 3IW7 - IPK C26 H26 N4 O S c1ccc(cc1)....
69 3ITZ ic50 = 1.4 nM P66 C21 H15 Cl F2 N6 O c1cc(c(c(c....
70 2ZB1 Ki = 0.48 uM GK4 C21 H21 N3 O2 Cc1ccc(cc1....
71 3HV5 ic50 = 150 nM R24 C30 H29 N7 O3 Cc1ccc(cc1....
72 1WBW ic50 = 44 uM LI4 C16 H14 N2 O c1ccc2c(c1....
73 3P79 ic50 = 2.3 uM P79 C24 H29 N5 O4 S CC(C)(C)c1....
74 3HV7 Kd ~ 12 nM 1AU C24 H25 N5 O CC(C)(C)c1....
75 3GFE ic50 = 3.2 nM P37 C24 H21 F2 N5 O2 Cc1ccc(cc1....
76 3ZYA - 2A8 C21 H18 N2 O c1ccc2c(c1....
77 2RG5 ic50 = 3.1 nM 279 C19 H22 N6 O3 CCNC(=O)c1....
78 3L8X ic50 = 10 nM N4D C20 H18 N6 O Cc1ccc(cc1....
79 5R9A - SQM C12 H12 N4 O2 Cn1c(c(cn1....
80 5R9S - A9B C11 H9 Cl N2 O2 c1cc(ccc1c....
81 5OMH - 9Y5 C16 H12 Cl N3 O2 S Cc1c2c(n(n....
82 5R8W - JND C8 H8 N2 O S CCc1cc2c(s....
83 5RA6 - SVM C15 H21 N3 S c1ccnc(c1)....
84 3GCS Kd = 56 nM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
85 6OHD ic50 = 0.42 nM MKP C21 H21 N5 O3 Cc1ccc(cc1....
86 3ZS5 - SB2 C21 H16 F N3 O S C[S@](=O)c....
87 3D83 Ki = 4.4 nM GK6 C28 H30 N4 O3 Cc1ccc(cc1....
88 1YW2 ic50 = 141 nM PGJ C22 H18 F N3 O5 CCOC[N@]1C....
89 1W82 ic50 = 196 nM L10 C20 H21 Cl N4 O CC(C)(C)C1....
90 3ZSG - T75 C24 H21 N3 O S CCc1nc(c(s....
91 5TCO Kd = 3.14 nM 79Q C35 H33 F N4 O4 c1ccc(cc1)....
92 5R9Z - AYS C13 H11 Cl N2 O c1ccc(c(c1....
93 6HWT - GXH C31 H28 F N5 O3 S COc1ccc(c(....
94 4EH8 - IRG C17 H16 N4 c1ccc(cc1)....
95 5R8V - SLV C11 H15 N O2 CCCc1ccc(c....
96 5RA4 - SVG C14 H13 Cl N2 C/C(=NCc1c....
97 3GCP Kd = 15 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
98 3HLL Ki = 0.0058 uM I45 C22 H19 Br F2 N2 O3 Cc1ccc(cc1....
99 1ZZL ic50 = 5 nM TZY C18 H15 F N4 O CC(C)c1nnc....
100 2RG6 ic50 = 2.2 nM 287 C25 H26 N6 O3 Cc1ccc(cc1....
101 6Y80 - SB4 C18 H19 F N6 c1cc(ccc1c....
102 3MPT ic50 = 0.25 uM 1GK C18 H16 N2 O3 Cc1ccccc1C....
103 5OMG - 9Y8 C16 H12 F N3 O2 S CN1c2c([nH....
104 1BL6 - SB6 C18 H16 F N3 c1cc(ccc1c....
105 3NNW ic50 = 9 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
106 3GI3 Kd < 1.8 nM B10 C33 H39 N5 O5 S CC(C)(C)c1....
107 3K3J - I46 C14 H9 F2 N3 c1cc(ccc1c....
108 3HEC Kd = 34 uM STI C29 H31 N7 O Cc1ccc(cc1....
109 1IAN - D13 C21 H16 I N3 O S C[S@@](=O)....
110 3FC1 - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
111 3MVM ic50 = 3.9 nM 39P C22 H23 N7 O3 CCCNC(=O)c....
112 3NNU ic50 = 48 nM EDB C22 H17 Cl2 N5 O2 S c1cc(cc(c1....
113 1W7H ic50 > 1 mM 3IP C12 H12 N2 O c1ccc(cc1)....
114 5R9X - NZ4 C13 H16 N2 O3 CC(=O)c1cc....
115 3U8W ic50 = 1 nM 09J C24 H21 Cl F N5 O2 CCN1C(=O)C....
116 1WBS ic50 = 0.63 uM LI2 C26 H25 F N4 O2 c1cc2c(cc1....
117 5R9M - A7K C13 H21 N2 O c1ccc(c(c1....
118 4E6C Kd ~ 15 uM 0O8 C25 H53 N O4 P CCCCCCCCCC....
119 5N68 - 8OK C26 H27 N5 O c1ccc(cc1)....
120 1WBV ic50 = 162 uM LI3 C19 H18 F N3 O2 c1cc2c(cc[....
121 5RA3 - SVD C8 H16 N2 O2 CC(C)(C)[C....
122 5MOV - HC4 C9 H8 O3 c1cc(ccc1C....
123 5MOH - YTX C9 H10 O4 COc1cc(ccc....
124 6JWA ic50 = 10.9 uM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
125 6HNW ic50 = 200 nM CUE C15 H8 O5 c1cc2c(cc1....
126 5CSH Kd = 270 uM 54E C13 H12 Cl N c1ccc(cc1)....
127 7A49 ic50 = 3.26 uM QWN C5 H2 Br Cl N4 c1c2c(nc(c....
128 5OTL - AQT C25 H26 Cl N3 O CCc1ccccc1....
129 5ORK Kd = 234 uM A4T C13 H11 Cl F N c1ccc(c(c1....
130 7A4B ic50 = 2.56 uM QXW C5 H2 Br2 N4 c1c2c(nc(c....
131 6GDM - F3Z C33 H33 N9 O2 c1cnc(nc1)....
132 4XP3 - DX4 C5 H5 N5 S c1[nH]c2c(....
133 6QAQ - HVQ C5 H8 N S c1cscc1C[N....
134 4O6E ic50 = 1 nM 2SH C21 H25 Cl F N5 O3 c1cc(c(cc1....
135 5NHJ ic50 = 0.00539 uM 8XE C18 H21 N7 O2 Cn1c(ccn1)....
136 4QYY Kd = 0.05 uM 3G7 C25 H29 Cl N4 O4 CC(=O)c1cc....
137 6QAG - HUH C2 H3 N3 c1cnn[nH]1
138 4I5H Ki < 2 nM G17 C26 H21 F3 N4 O Cc1ccc(cc1....
139 6G93 ic50 = 11 nM EU2 C17 H17 Cl N4 O2 c1cc2c(cc1....
140 4QTE Kd = 0.084 uM 390 C24 H20 Cl2 F N5 O2 Cc1cnc(nc1....
141 4XNE - TT4 C8 H9 N5 c1ccc(cc1)....
142 3QYW - 6PB C11 H8 Br N5 c1cc(cc(c1....
143 5BUE ic50 = 0.003 uM 4V8 C23 H21 N5 O c1ccc(cc1)....
144 6GE0 ic50 = 2.1 nM EVQ C28 H30 Cl N5 O4 C[C@H](c1c....
145 6G9N ic50 = 3 nM ESN C29 H32 Cl N5 O4 Cc1cccc(c1....
146 2Z7L - S91 C20 H19 N5 O3 Cc1cccc(c1....
147 6QAW - HVE C12 H18 N5 c1c[nH]c2c....
148 4ZXT - CAQ C6 H6 O2 c1ccc(c(c1....
149 1WZY ic50 = 0.56 uM F29 C21 H17 N7 C=CCn1c2c(....
150 6DMG - EK6 C27 H26 Cl2 F N5 O4 CCOC(=O)CN....
151 5NHH ic50 < 0.00113 uM 8XH C19 H25 N5 O3 COCCN1CCc2....
152 6OPH - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
153 6G9H ic50 = 4 nM ERW C24 H30 Cl N5 O3 CC(C)(C)N(....
154 4N4S - 2H1 C25 H24 N6 O Cc1cc(cc2c....
155 4QP8 ic50 = 0.28 uM 362 C14 H10 N6 c1cc(cnc1)....
156 6SLG Kd = 0.000000064 M LHZ C24 H24 F2 N8 O2 Cc1cnc(nc1....
157 4QP4 - 36O C11 H15 N5 c1[nH]c2c(....
158 6G9D ic50 = 4.3 nM ER8 C23 H28 Cl N5 O3 CC(C)(C)NC....
159 6GJB ic50 = 0.008 uM F0H C35 H34 Cl F N6 O4 c1cc(c(cc1....
160 6G91 ic50 = 3200 nM EQW C9 H12 Cl N3 O c1c(cnc(n1....
161 6G8X - EQT C7 H6 Cl N3 c1cc2c(c(c....
162 6DCG ic50 = 7 nM G67 C37 H41 N9 O3 S CC(C)Oc1cc....
163 4QP9 ic50 = 0.071 uM 35X C17 H16 N6 CCCn1cc(cn....
164 5BVE ic50 = 0.01 nM 4VG C25 H28 Cl N5 O3 c1cc(cc(c1....
165 6Q7S - IPH C6 H6 O c1ccc(cc1)....
166 5KE0 - 6S9 C20 H18 N6 O Cc1cc(ccn1....
167 6CPW ic50 = 5.6 nM F8V C35 H35 F N8 O2 S CS[C@]1(CC....
168 4XOY - DX4 C5 H5 N5 S c1[nH]c2c(....
169 6G9K - ESK C27 H28 Cl N5 O4 c1ccc(cc1)....
170 3QYZ - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
171 5BVF ic50 = 0.19 nM 4VJ C25 H28 Cl N5 O3 c1cc(cc(c1....
172 6G9M ic50 = 7.9 nM ESW C28 H30 Cl N5 O3 CC(C)(c1cc....
173 6QAH - HVB C3 H9 N2 CCC(=[NH2+....
174 6QA3 - PZO C3 H4 N2 c1c[nH]nc1
175 4XOZ - 620 C15 H16 N6 O c1ccc(cc1)....
176 5HD7 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
177 4XRJ - 620 C15 H16 N6 O c1ccc(cc1)....
178 2OJJ Ki = 0.002 uM 82A C22 H17 Cl2 F N4 O2 c1cc(cc(c1....
179 6Q7K - 2AI C3 H5 N3 c1cnc([nH]....
180 4QTA Kd = 0.233 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
181 6RQ4 - KE8 C22 H27 N7 O2 S CC1(c2c(cc....
182 5NHO ic50 < 0.0003 uM 8XN C20 H25 N7 O2 Cc1cnc(nc1....
183 2OJG Ki = 2.3 uM 19A C16 H16 N4 O CN(C)C(=O)....
184 3TTI ic50 = 0.006 uM KBI C21 H23 F3 N6 O2 c1c(cc(c(c....
185 3TTJ ic50 = 0.21 uM JBI C23 H23 F N6 O COc1ccc(cc....
186 4H3B Kd = 17.2 uM VAL VAL ARG PRO GLY SER LEU ASP LEU PRO n/a n/a
187 3KVX ic50 = 0.148 uM FMY C26 H27 F N8 O2 c1cc(ccc1/....
188 4H39 Kd = 0.8 uM PRO LYS ARG PRO THR THR LEU ASN LEU PHE n/a n/a
189 4AWI ic50 = 1 uM AQ2 C21 H25 N3 O4 S2 CC(C)c1cc2....
190 2O0U ic50 = 3.2 uM C0M C27 H28 N4 O2 S c1ccc2c(c1....
191 2P33 ic50 = 57 nM J07 C20 H23 Cl N6 O CCNC(=O)N1....
192 2ZDU - 446 C28 H23 Br N2 O6 COC(=O)C1=....
193 2B1P ic50 = 3 nM AIZ C26 H26 Cl N5 O3 CN(C)CCCC(....
194 2OK1 Ki = 0.55 uM 33A C21 H17 Cl N4 O c1ccc(cc1)....
195 3OXI ic50 = 2.2 uM SYY C12 H11 N O3 S2 COC(=O)c1c....
196 3OY1 ic50 = 0.016 uM 589 C28 H31 N5 O2 c1ccc2cc(c....
197 6EMH ic50 = 833 nM BGE C19 H21 N5 O Cc1c([nH]c....
198 2ZDT - 46C C26 H20 Cl N O4 CCC(=O)C1=....
199 3ELJ - GS7 C22 H21 F N6 O4 S COc1cc(ccc....
200 3FI2 ic50 = 0.025 uM JK1 C26 H25 N5 O5 COc1cc(cc(....
201 4L7F ic50 = 160 nM 1V5 C26 H26 F N5 O2 c1cc(ccc1C....
202 6EQ9 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
203 2WAJ ic50 = 0.398 uM SNB C16 H13 Br Cl N O COc1cc2c(c....
204 4QTD ic50 = 1080 nM 38Z C33 H33 N9 O2 c1cnc(nc1)....
205 6EKD ic50 = 184 nM B9K C20 H23 N5 O S Cc1c([nH]c....
206 3G9L Ki = 0.74 uM J67 C25 H19 F N2 O4 c1ccc(cc1)....
207 4Y46 ic50 = 11 nM 4F2 C22 H32 N6 O2 CC(C)NC(=O....
208 1PMN ic50 = 7.1 nM 984 C25 H30 Cl2 N6 CCCn1c(c(n....
209 3FI3 ic50 = 12 nM JK2 C29 H25 F N4 O4 COc1cc(cc(....
210 2O2U ic50 = 0.4 uM 738 C16 H13 F N2 O S c1ccc(c(c1....
211 4W4V ic50 = 866 nM 3H8 C23 H19 Cl N6 O2 Cc1cc(ccn1....
212 3GC8 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
213 5M56 - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
214 5M4U - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
215 6HMD - GDW C21 H24 N2 O2 CCN(CC)CCn....
216 6HMQ - 4B0 C9 H7 Br4 N3 O C(Cn1c2c(c....
217 2PVM Ki = 0.36 uM P29 C17 H15 N9 c1ccc(cc1)....
218 1J91 - TBS C6 H Br4 N3 c12c(c(c(c....
219 3FL5 - TXQ C14 H8 O6 c1cc(c(c2c....
220 3PWD Ki = 0.22 uM CZ0 C14 H9 N O5 CC1=CC(=O)....
221 4ZSL - 4QZ C17 H17 Cl N6 O C[C@@H](c1....
222 6K3L Kd = 60.1 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
223 2F9G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
224 2B9F - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
225 5AWM - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
226 4EYM - 0RX C21 H20 N4 O3 c1cc(ccc1N....
227 5EKO ic50 = 15785 nM N17 C22 H18 N4 O2 Cc1cn(cn1)....
228 4QTB Kd = 0.213 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
229 2ZOQ ic50 = 0.9 uM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
230 6GES - EWH C24 H26 Cl N7 O CN1CCN(CC1....
231 3NPC - B96 C31 H37 N5 O3 Cc1ccc(cc1....
232 6XX7 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PRO LYS ARG PRO THR THR LEU ASN LEU PHE; Similar ligands found: 148
No: Ligand ECFP6 Tc MDL keys Tc
1 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 1 1
2 PHE ASN ARG PRO VAL 0.549669 0.884058
3 LEU SER SER PRO VAL THR LYS SER PHE 0.546584 0.855072
4 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.534884 0.808219
5 SER THR SEP PRO THR PHE ASN LYS 0.517442 0.8
6 1IP CYS PHE SER LYS PRO ARG 0.514793 0.875
7 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.514451 0.915493
8 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.514124 0.931507
9 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.511494 0.914286
10 PRO SER ILE ASP ARG SER THR LYS PRO 0.505882 0.901408
11 VAL MET ALA PRO ARG THR LEU PHE LEU 0.505747 0.864865
12 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.502674 0.893333
13 PRO VAL LYS ARG ARG LEU ASP LEU GLU 0.496894 0.782609
14 LYS GLY PRO PRO LEU PRO ARG PRO ARG VAL 0.493421 0.852941
15 VAL PRO LEU ARG PRO MET THR TYR 0.491329 0.88
16 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.488764 0.942857
17 PHE PRO THR LYS ASP VAL ALA LEU 0.488235 0.869565
18 LYS PRO VAL LEU ARG THR ALA 0.487654 0.898551
19 ARG PRO MET THR PHE LYS GLY ALA LEU 0.486486 0.878378
20 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.485876 0.849315
21 ILE SER PRO ARG THR LEU ASP ALA TRP 0.484211 0.905405
22 DPN PRO DAR DTH NH2 0.480263 0.882353
23 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.479769 0.929577
24 GLY ASP CYS PHE SER LYS PRO ARG 0.477012 0.859155
25 ALA PHE ARG ILE PRO LEU THR ARG 0.476744 0.928571
26 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.47027 0.916667
27 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.47027 0.956522
28 PRO GLN ILE ILE ASN ARG PRO GLN ASN 0.469136 0.869565
29 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.468571 0.887324
30 MAA LYS PRO PHE 0.466667 0.724638
31 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.464286 0.794521
32 ARG THR PHE SER PRO THR TYR GLY LEU 0.463687 0.891892
33 THR THR ALA PRO PHE LEU SER GLY LYS 0.462857 0.84507
34 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.460674 0.876712
35 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.46 0.855263
36 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.457317 0.771429
37 LEU PRO PHE ASP ARG THR THR ILE MET 0.456044 0.891892
38 TYR PRO LYS ARG ILE ALA 0.455621 0.847222
39 ASP ARG VAL GLU LEU ASN ALA PRO ARG GLN 0.45509 0.871429
40 ASN ARG PRO ILE LEU SER LEU 0.453988 0.887324
41 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.453488 0.835616
42 SER THR GLY GLY VAL M3L LYS PRO HIS ARG 0.451777 0.881579
43 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.450549 0.931507
44 ALA MET ALA PRO ARG THR LEU LEU LEU 0.449102 0.837838
45 PRO PRO LYS ARG ILE ALA 0.448485 0.814286
46 ARG SEP PRO VAL PHE SER 0.448276 0.813333
47 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.446429 0.914286
48 SER ALA PRO ASP THR ARG PRO ALA 0.445783 0.887324
49 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.443299 0.902778
50 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.443299 0.794872
51 PRO PRO LYS LYS LYS ARG LYS VAL 0.443038 0.823529
52 LYS THR PHE PRO PRO THR GLU PRO LYS 0.442529 0.855072
53 DPN PRO DAR ILE NH2 0.442308 0.811594
54 PRO ALA ILE ILE ASN ARG PRO GLN ASN 0.441718 0.869565
55 VAL VAL ARG PRO GLY SER LEU ASP LEU PRO 0.441341 0.914286
56 ARG PHE PRO LEU THR PHE GLY TRP 0.439791 0.90411
57 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.439024 0.893333
58 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.438776 0.881579
59 ASP ASP LEU ASP VAL PRO SER PHE LEU GLN 0.438596 0.842857
60 PRO LEU GLU PSA ARG LEU 0.438596 0.855072
61 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.4375 0.792208
62 ARG PRO MET THR TYR LYS GLY ALA LEU 0.4375 0.868421
63 LEU PRO PHE ASP LYS THR THR ILE MET 0.436464 0.810811
64 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.43617 0.858974
65 LEU PRO PHE GLU ARG ALA THR VAL MET 0.43617 0.890411
66 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.436047 0.857143
67 HIS HIS ALA SER PRO ARG LYS 0.435028 0.84507
68 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.432584 0.901408
69 ALA PRO ASP THR ARG PRO ALA PRO 0.432099 0.9
70 GLY PHE ARG PRO 0.430464 0.797101
71 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.43 0.858974
72 LYS PRO PHE PTR VAL ASN VAL NH2 0.429379 0.769231
73 PRO ALA PRO PHE PRO ALA NH2 0.428571 0.724638
74 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.427861 0.829268
75 LEU PRO PHE ASP LYS SER THR ILE MET 0.427807 0.8
76 ARG PRO LYS PRO LEU VAL ASP PRO 0.427673 0.852941
77 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.427027 0.863014
78 ARG PRO LYS ARG ILE ALA 0.426829 0.814286
79 ASP LEU THR ARG PRO 0.426752 0.913043
80 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.426316 0.873239
81 PHE ASN PHE PRO GLN ILE THR 0.426035 0.805556
82 SER PRO LYS ARG ILE ALA 0.425 0.816901
83 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.424419 0.878378
84 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.424419 0.871429
85 ARG TYR PRO LEU THR PHE GLY TRP 0.424242 0.88
86 LEU PRO PHE GLU ARG ALA THR ILE MET 0.424084 0.878378
87 5JP PRO LYS ARG ILE ALA 0.423313 0.794521
88 DPN PRO DAR CYS NH2 0.423077 0.782609
89 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.422857 0.875
90 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.422222 0.771429
91 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.421622 0.929577
92 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.421348 0.859155
93 LEU ASN PHE PRO ILE SER PRO 0.420732 0.859155
94 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.419512 0.848101
95 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.419192 0.863014
96 ACE GLY PHE GLY VAL VAL PRO SER PHE TYR 0.419162 0.774648
97 PRO GLU PRO THR ALA PRO PRO GLU GLU 0.419162 0.814286
98 ARG PRO GLY ASN PHE LEU GLN SER SER PRO 0.418605 0.768116
99 GLY ARG PRO ARG THR THR ZXW PHE ALA GLU 0.418103 0.725275
100 PHE SER HIS PRO GLN ASN THR 0.418079 0.833333
101 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.417647 0.857143
102 ASP PHE ALA ASN THR PHE LEU PRO 0.417647 0.84507
103 ALA PRO ASP THR ARG PRO ALA PRO NGA 0.417526 0.831169
104 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.417143 0.819444
105 ASP LEU PRO PHE 0.415584 0.768116
106 ARG LEU PRO ALA LYS ALA PRO LEU LEU 0.415205 0.842857
107 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.414773 0.821918
108 ALA ARG LYS ILE ASP ASN LEU ASP 0.414634 0.728571
109 ARG PRO GLY ASN PHE PHE GLN SER ARG PRO 0.413793 0.788732
110 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.413408 0.71831
111 SER ARG LYS ILE ASP ASN LEU ASP 0.413174 0.746479
112 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.413043 0.873239
113 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.412698 0.824324
114 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.412088 0.90411
115 ARG THR PRO SEP LEU PRO THR 0.411765 0.84
116 ARG THR PRO SEP LEU PRO THR 49F 0.411765 0.84
117 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.411765 0.905405
118 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.411458 0.90411
119 ALA THR ARG ASN PHE SER GLY 0.411043 0.768116
120 LEU PRO PHE GLU LYS SER THR VAL MET 0.410811 0.810811
121 PRO THR GLU PUK ARG GLU 0.410112 0.788732
122 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.41 0.868421
123 GLU ARG THR ILE PRO ILE THR ARG GLU 0.409639 0.898551
124 ACE SER LEU ARG PRO ALA PRO LPD 0.409639 0.9
125 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.409574 0.824324
126 THR THR ALA PRO SER LEU SER GLY LYS 0.409357 0.816901
127 ARG ARG ARG GLU ARG SER PRO THR ARG 0.409357 0.871429
128 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.407407 0.759494
129 THR PRO GLN ASP LEU ASN THR MET LEU 0.406977 0.794521
130 LYS ARG ARG ARG HIS PRO SER 0.406977 0.842857
131 SER LEU PHE ASN THR VAL ALA THR LEU TYR 0.406977 0.616438
132 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.406699 0.881579
133 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.406699 0.848101
134 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.405714 0.732394
135 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.405556 0.871429
136 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.405405 0.808219
137 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.405405 0.788732
138 ARG VAL SER PRO SER THR SER TYR THR PRO 0.404908 0.802817
139 SER SER TYR ARG ARG PRO VAL GLY ILE 0.404372 0.930556
140 PRO ALA PRO PHE ALA SER ALA 0.403614 0.8
141 ACE ARG THR PRO SEP LEU PRO THR 60H 0.403226 0.833333
142 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.403141 0.808219
143 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.402985 0.76
144 ILE LEU ALA LYS PHE LEU HIS ARG LEU 0.402235 0.746479
145 PHE CYS HIS PRO GLN ASN THR NH2 0.402235 0.84507
146 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.402174 0.833333
147 DPN PRO ARG 0.401316 0.768116
148 LEU PRO PRO GLU GLU ARG LEU ILE 0.4 0.842857
Ligand no: 2; Ligand: SYY; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 SYY 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: PRO LYS ARG PRO THR THR LEU ASN LEU PHE; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: SYY; Similar ligands found: 16
No: Ligand Similarity coefficient
1 4VT 0.8828
2 JAK 0.8746
3 6NM 0.8742
4 QDR 0.8666
5 ZIP 0.8665
6 933 0.8655
7 3GC 0.8653
8 MYI 0.8651
9 RE4 0.8633
10 19R 0.8626
11 6NJ 0.8626
12 O2Q 0.8605
13 S7P 0.8573
14 JH5 0.8553
15 EBB 0.8543
16 0RU 0.8527
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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