Receptor
PDB id Resolution Class Description Source Keywords
3G9L 2.2 Å EC: 2.7.11.24 JNK3 BOUND TO (Z)-1-((6-FLUORO-4H-BENZO[D][1,3]DIOXIN-8-YL)M (HYDROXYIMINO)-4-STYRYLINDOLIN-2-ONE HOMO SAPIENS KINASE INHIBITOR PHOSPHORYLATION ATP-BINDING EPILEPSY NUCLEOTIDE-BINDING PHOSPHOPROTEIN SERINE/THREONINE-PROTEITRANSFERASE
Ref.: STRUCTURE-BASED DESIGN AND PARALLEL SYNTHESIS OF N-ISATIN OXIMES AS JNK3 MAP KINASE INHIBITORS. BIOORG.MED.CHEM.LETT. V. 19 2891 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
J67 X:1;
 Valid;
 none;
 Ki = 0.74 uM
430.428 C25 H19 F N2 O4 c1ccc...
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: J67; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 J67 1 1
2 J72 0.524272 0.985294
Similar Ligands (3D)
Ligand no: 1; Ligand: J67; Similar ligands found: 0
No: Ligand Similarity coefficient
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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