Receptor
PDB id Resolution Class Description Source Keywords
3uvp 2.4 Å EC: 2.7.11.24 HUMAN P38 MAP KINASE IN COMPLEX WITH A BENZAMIDE SUBSTITUTED BENZOSUBERONE HOMO SAPIENS PROTEIN KINASE SELECTIVE P38 INHIBITOR SAR BENZOSUBERON DERIVATIVE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: TARGETING THE HINGE GLYCINE FLIP AND THE ACTIVATION NOVEL APPROACH TO POTENT P38 ALPHA INHIBITORS. J.MED.CHEM. V. 55 7862 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data Chemaxon Viewer Molecular Weight (Da) Formula SMILES
048 A:361;
Valid;
none;
ic50 = 0.035 uM 388.434 C24 H21 F N2 O2 c1ccc...
BOG A:1000;
A:362;
Valid;
Valid;
none;
none;
submit data 292.372 C14 H28 O6 O1C(O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OUK 2.5 Å EC: 2.7.11.24 THE STRUCTURE OF P38 ALPHA IN COMPLEX WITH A PYRIDINYLIMIDAZOLE INHIBITOR HOMO SAPIENS MAP KINASE HYDROPHOBIC POCKET KINASE DOMAIN ATP BINDING DOMAIN TRANSFERASE
Ref.: STRUCTURAL BASIS FOR P38ALPHA MAP KINASE QUINAZOLINONE AND PYRIDOL-PYRIMIDINE INHIBITOR SPECIFICITY NAT.STRUCT.BIOL. V. 10 764 2003
Members (137)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3GCV Kd = 74 nM SS6 C29 H30 N8 O Cc1cccc(c1....
2 3L8S Kd = 99 nM BFF C20 H24 Br F2 N5 O3 S c1c(cc(c(c....
3 3MPT ic50 = 0.25 uM 1GK C18 H16 N2 O3 Cc1ccccc1C....
4 1BL6 - SB6 C18 H16 F N3 c1cc(ccc1c....
5 3NNW ic50 = 9 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
6 3GI3 Kd < 1.8 nM B10 C33 H39 N5 O5 S CC(C)(C)c1....
7 3K3J - I46 C14 H9 F2 N3 c1cc(ccc1c....
8 3HEC ic50 = 70 uM STI C29 H31 N7 O Cc1ccc(cc1....
9 1IAN - D13 C21 H16 I N3 O S C[S@@](=O)....
10 3FC1 - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
11 3RIN ic50 = 1.3 nM I2O C23 H24 N2 O2 Cc1ccc(cc1....
12 3MVM ic50 = 13 nM 39P C22 H23 N7 O3 CCCNC(=O)c....
13 3NNU ic50 = 48 nM EDB C22 H17 Cl2 N5 O2 S c1cc(cc(c1....
14 1W7H ic50 = 1 mM 3IP C12 H12 N2 O c1ccc(cc1)....
15 4FA2 - SB0 C20 H21 F N4 O2 COc1nccc(n....
16 3U8W ic50 = 1 nM 09J C24 H21 Cl F N5 O2 CCN1C(=O)C....
17 1WBS ic50 = 0.63 uM LI2 C26 H25 F N4 O2 c1cc2c(cc1....
18 2GHM - LIC C24 H28 Cl N5 O3 C[C@@H](C(....
19 4E6C Kd ~ 15 uM 0O8 C25 H53 N O4 P CCCCCCCCCC....
20 1W84 ic50 = 35 uM L12 C15 H14 N2 c1ccc2c(c1....
21 4EH5 - IRG C17 H16 N4 c1ccc(cc1)....
22 2BAK Kd = 37 nM AQZ C32 H37 N7 O4 Cc1ccc(cc1....
23 3HV6 ic50 = 5500 nM R39 C27 H35 N5 O3 Cc1ccc(cc1....
24 1WBV ic50 = 162 uM LI3 C19 H18 F N3 O2 c1cc2c(cc[....
25 4EH2 - IRG C17 H16 N4 c1ccc(cc1)....
26 3HP2 - P36 C19 H16 Br N O2 c1ccc(cc1)....
27 3HA8 - 5JZ C36 H38 N8 O5 CCOc1nc(nc....
28 3HEG ic50 = 0.057 uM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
29 2ZAZ Ki = 0.4 uM GK1 C20 H15 N3 O2 S Cc1ccc(cc1....
30 1WBO ic50 = 1 mM 2CH C6 H5 Cl O c1ccc(c(c1....
31 4KIQ ic50 = 23 nM 1RA C23 H23 N3 O4 CCOC(=O)n1....
32 3HP5 - I46 C14 H9 F2 N3 c1cc(ccc1c....
33 4DLI Kd = 2.4 uM IRG C17 H16 N4 c1ccc(cc1)....
34 3P78 ic50 = 0.11 uM P78 C24 H27 N3 O4 S2 CC(C)(C)c1....
35 4EH9 - IRG C17 H16 N4 c1ccc(cc1)....
36 1YWR ic50 = 32 nM LI9 C27 H29 F N6 O C[C@@H](c1....
37 3IW5 Kd = 0.839 uM DF3 C28 H24 F3 N3 O4 S c1ccc2c(c1....
38 3GC7 ic50 = 0.4 nM B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
39 4EH6 - IRG C17 H16 N4 c1ccc(cc1)....
40 3HV3 ic50 = 900 nM R49 C30 H31 N7 O Cc1cccc(c1....
41 2ZB0 Ki = 0.24 uM GK3 C24 H18 N4 O2 Cc1ccc(cc1....
42 4A9Y - RNY C32 H37 N7 O4 Cc1ccc(cc1....
43 2GTM ic50 = 542 nM LID C19 H15 Cl F2 N6 CCn1c2c(cn....
44 3GCU - R48 C29 H30 N8 O Cc1ccc(cc1....
45 2YIX Kd = 3.3 nM YIX C19 H23 N5 O S CCNC(=O)NC....
46 1OUY ic50 = 4.3 nM 094 C24 H18 Cl2 F2 N4 O S c1cc(c(c(c....
47 3D7Z Ki = 12 nM GK5 C22 H24 N2 O2 Cc1ccc(cc1....
48 3OCG ic50 = 3 nM OCG C21 H18 N6 O3 Cc1ccc(cc1....
49 1BL7 - SB4 C18 H19 F N6 c1cc(ccc1c....
50 2YIS - YIS C35 H34 Cl N7 O3 S2 CC(C)(C)c1....
51 1OUK ic50 = 0.13 nM 084 C28 H29 F3 N6 C[C@@H](c1....
52 3BV2 Ki = 0.44 nM P38 C33 H32 N8 O3 Cc1ccc(cc1....
53 3P7C ic50 = 0.022 uM P7C C25 H33 Cl2 N5 O3 S CC(C)(C)c1....
54 4L8M ic50 = 0.001 uM F46 C33 H30 F N3 O5 c1ccc(cc1)....
55 4E6A - 0O9 C32 H65 O10 P CCCCCCCCCC....
56 1WBN ic50 = 0.35 uM L09 C20 H22 Cl N5 O2 CC(C)(C)c1....
57 4KIP ic50 = 7 nM 1R9 C21 H18 Cl N3 O2 S Cc1ccc(cc1....
58 2EWA - SB2 C21 H16 F N3 O S C[S@](=O)c....
59 2QD9 ic50 = 13 nM LGF C27 H24 F2 N6 O5 COC1=NC2=N....
60 3HUC Kd = 1030 nM G97 C20 H16 N6 O C=CC(=O)Nc....
61 2GHL - LIB C23 H26 Cl N5 O3 C[C@@H](C(....
62 1ZZ2 ic50 = 6 uM B11 C24 H26 F N3 O4 S c1ccc(c(c1....
63 3HL7 Ki = 0.023 uM I47 C20 H20 Cl N5 O2 c1cc(ccc1c....
64 4EHV - IRG C17 H16 N4 c1ccc(cc1)....
65 3ZSI - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
66 2YIW - YIW C30 H33 N7 O S CC(C)c1nnc....
67 2GTN ic50 = 4 nM LIE C20 H16 F3 N5 O CC(C)n1c2c....
68 3HRB ic50 = 21 nM I39 C19 H14 F2 N2 O2 Cc1ccccc1c....
69 3BX5 ic50 = 1.5 nM 304 C17 H22 N4 O2 S CC[C@@H](C....
70 1A9U - SB2 C21 H16 F N3 O S C[S@](=O)c....
71 3HVC ic50 = 600 nM GG5 C14 H10 F N3 c1cc(ccc1c....
72 2GFS ic50 = 0.7 uM PQB C19 H18 F N3 O4 c1cc(cc(c1....
73 1M7Q ic50 = 2.6 nM DQO C24 H20 Cl2 F2 N4 O c1cc(c(c(c....
74 2NPQ Kd = 3.08 uM BOG C14 H28 O6 O1C(OCCCCC....
75 3IW6 Kd = 3.29 uM PP0 C23 H31 N3 O3 CCn1c(c(c(....
76 3S4Q ic50 = 4 nM NK0 C25 H23 N5 O2 Cc1ccc(cc1....
77 2BAJ Kd = 4 nM 1PP C20 H20 Cl2 N4 O CC(C)(C)c1....
78 4EH7 - IRG C17 H16 N4 c1ccc(cc1)....
79 1YQJ ic50 = 7.3 nM 6NP C30 H27 N5 c1ccc(cc1)....
80 4EH3 - NAR C15 H12 O5 c1cc(ccc1[....
81 3ROC - 29B C14 H10 F N3 c1cc(ccc1c....
82 4AA5 ic50 = 6.7 nM NQB C24 H27 N5 O2 Cc1ccc(cc1....
83 1OVE ic50 = 0.74 nM 358 C26 H22 Cl2 F2 N2 O c1cc(c(c(c....
84 3UVP ic50 = 0.035 uM 048 C24 H21 F N2 O2 c1ccc(cc1)....
85 3NWW ic50 = 7 nM 3NW C24 H34 N8 O S CCNC(=O)NC....
86 1W83 ic50 = 0.065 uM L11 C23 H25 Cl F N3 O3 c1cc(cnc1)....
87 3ZSH - 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
88 3IPH Ki = 2.51e-05 mM G11 C21 H23 N3 O2 Cc1ccc(cc1....
89 3P7B ic50 = 0.018 uM P7B C25 H28 N4 O3 S CC(C)(C)c1....
90 3NNV ic50 = 27 nM 437 C25 H26 N4 O2 CC(C)(C)c1....
91 3GCQ Kd = 342 nM 1BU C29 H30 N8 O Cc1cccc(c1....
92 3CTQ ic50 = 40 nM 337 C30 H34 N6 O5 S Cc1ccc(cc1....
93 4F9Y Ki = 184 nM LM3 C21 H18 N4 CN(C)c1cc(....
94 3IW7 - IPK C26 H26 N4 O S c1ccc(cc1)....
95 3ITZ ic50 = 1.4 nM P66 C21 H15 Cl F2 N6 O c1cc(c(c(c....
96 2ZB1 Ki = 0.48 uM GK4 C21 H21 N3 O2 Cc1ccc(cc1....
97 2BAL Kd = 490 nM PQA C21 H21 F N4 O2 c1cc(cc(c1....
98 3HUB Kd = 8.2 nM 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
99 4F9W Ki = 114 nM LM4 C21 H18 N4 CN(C)c1cc(....
100 3P5K ic50 = 0.076 uM P5K C24 H27 N3 O4 S2 CC(C)(C)c1....
101 3HV5 ic50 = 150 nM R24 C30 H29 N7 O3 Cc1ccc(cc1....
102 1WBW ic50 = 44 uM LI4 C16 H14 N2 O c1ccc2c(c1....
103 2I0H ic50 = 9 nM 222 C27 H19 Cl2 F N4 O3 c1ccc2c(c1....
104 3P79 ic50 = 2.3 uM P79 C24 H29 N5 O4 S CC(C)(C)c1....
105 3HV7 ic50 = 90 nM 1AU C24 H25 N5 O CC(C)(C)c1....
106 1ZYJ ic50 = 1.5 uM BI5 C19 H16 N2 O2 c1ccc(cc1)....
107 3K3I - JZJ C18 H16 Br N3 c1ccc2c(c1....
108 1WBT ic50 = 0.34 uM WBT C26 H25 F N4 O2 c1cc(cc2c1....
109 1BMK - SB5 C17 H16 F N5 c1cc(ccc1c....
110 3E92 Ki = 10 nM G6A C21 H21 N3 O2 Cc1ccc(cc1....
111 3P7A ic50 = 0.52 uM P7A C23 H27 N3 O3 S2 CC(C)(C)c1....
112 3GFE ic50 = 3.2 nM P37 C24 H21 F2 N5 O2 Cc1ccc(cc1....
113 3ZYA - 2A8 C21 H18 N2 O c1ccc2c(c1....
114 2RG5 ic50 = 3.1 nM 279 C19 H22 N6 O3 CCNC(=O)c1....
115 3NNX ic50 = 11 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
116 3L8X ic50 = 10 nM N4D C20 H18 N6 O Cc1ccc(cc1....
117 4EH4 - IRG C17 H16 N4 c1ccc(cc1)....
118 1KV1 Kd = 1.16 uM BMU C15 H19 Cl N4 O CC(C)(C)c1....
119 3KF7 ic50 = 40 nM L9G C22 H18 F2 N4 O Cc1ccc(cc1....
120 4KIN ic50 = 4.8 nM 1M8 C22 H19 Cl N2 O2 S Cc1ccc(cc1....
121 3GCS Kd = 56 nM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
122 4AA4 ic50 = 9 nM QC0 C25 H25 N5 O3 Cc1ccc(cc1....
123 3ZS5 - SB2 C21 H16 F N3 O S C[S@](=O)c....
124 3D83 Ki = 4.4 nM GK6 C28 H30 N4 O3 Cc1ccc(cc1....
125 1YW2 ic50 = 141 nM PGJ C22 H18 F N3 O5 CCOC[N@]1C....
126 1W82 ic50 = 196 nM L10 C20 H21 Cl N4 O CC(C)(C)C1....
127 3ZSG - T75 C24 H21 N3 O S CCc1nc(c(s....
128 4EH8 - IRG C17 H16 N4 c1ccc(cc1)....
129 3GCP Kd = 15 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
130 3E93 Ki = 1.4 nM 19B C30 H32 N4 O3 Cc1ccc(cc1....
131 4AAC ic50 = 16 nM AAV C24 H24 N6 O3 Cc1ccc(cc1....
132 3HLL Ki = 0.0058 uM I45 C22 H19 Br F2 N2 O3 Cc1ccc(cc1....
133 1ZZL ic50 = 5 nM TZY C18 H15 F N4 O CC(C)c1nnc....
134 4AA0 ic50 = 35 nM AA0 C30 H33 N7 O3 Cc1ccc(cc1....
135 2RG6 ic50 = 2.2 nM 287 C25 H26 N6 O3 Cc1ccc(cc1....
136 1OZ1 ic50 = 6.5 nM FPH C18 H12 F N3 O c1cc2c(c(c....
137 3IW8 Kd = 13.4 uM HIZ C19 H18 Cl F N4 O2 S c1ccc(cc1)....