Receptor
PDB id Resolution Class Description Source Keywords
2O2U 2.45 Å EC: 2.7.11.24 CRYSTAL STRUCTURE OF HUMAN JNK3 COMPLEXED WITH N-(3-CYANO-4, TETRAHYDRO-1-BENZOTHIEN-2-YL)-2-FLUOROBENZAMIDE HOMO SAPIENS KINASE TRANSFERASE
Ref.: N-(3-CYANO-4,5,6,7-TETRAHYDRO-1-BENZOTHIEN-2-YL)AMI POTENT, SELECTIVE, INHIBITORS OF JNK2 AND JNK3. BIOORG.MED.CHEM.LETT. V. 17 1296 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
738 A:403;
Valid;
none;
ic50 = 0.4 uM
300.351 C16 H13 F N2 O S 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: 738; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 738 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 738; Similar ligands found: 87
No: Ligand Similarity coefficient
1 40N 0.9335
2 X8I 0.9140
3 AOB 0.9100
4 196 0.9089
5 J2N 0.9065
6 HBT 0.9062
7 T5J 0.9060
8 135 0.9047
9 47X 0.9046
10 IZ9 0.9042
11 TFX 0.9037
12 041 0.9036
13 789 0.9030
14 AX1 0.9024
15 DX8 0.9010
16 BOS 0.8960
17 J3B 0.8959
18 1V8 0.8957
19 801 0.8940
20 LVE 0.8936
21 BMZ 0.8932
22 6QT 0.8916
23 120 0.8913
24 124 0.8881
25 ATU 0.8874
26 EDH 0.8864
27 AP6 0.8864
28 WLH 0.8858
29 XYP XYP 0.8858
30 68C 0.8855
31 122 0.8855
32 697 0.8851
33 GEN 0.8846
34 MI2 0.8842
35 5XM 0.8838
36 FXE 0.8828
37 5VU 0.8819
38 TYP 0.8815
39 ZUF 0.8801
40 97K 0.8794
41 E6Q 0.8791
42 C0V 0.8788
43 D64 0.8786
44 3N5 0.8785
45 2X5 0.8783
46 CR4 0.8781
47 1W3 0.8776
48 3J9 0.8771
49 6XR 0.8770
50 TQT 0.8766
51 H0V 0.8764
52 5EZ 0.8754
53 08C 0.8750
54 KUQ 0.8743
55 0NJ 0.8741
56 ZAR 0.8738
57 Y04 0.8728
58 KVW 0.8728
59 Q7U 0.8715
60 QS4 0.8714
61 GBJ 0.8713
62 802 0.8712
63 J2W 0.8705
64 39R 0.8686
65 BXS 0.8683
66 136 0.8661
67 AJ8 0.8656
68 O53 0.8650
69 OTA 0.8637
70 121 0.8626
71 MQR 0.8622
72 4UJ 0.8615
73 ZTW 0.8609
74 36K 0.8605
75 LJ5 0.8603
76 3UY 0.8598
77 3WK 0.8589
78 QC1 0.8589
79 F5N 0.8588
80 AUE 0.8582
81 OPA 0.8569
82 6WL 0.8557
83 CMP 0.8544
84 7ZO 0.8539
85 6WU 0.8526
86 R75 0.8518
87 DN8 0.8517
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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