Receptor
PDB id Resolution Class Description Source Keywords
5N65 2 Å EC: 2.7.11.24 CRYSTAL STRUCTURE OF P38ALPHA IN COMPLEX WITH LIPID POCKET L HOMO SAPIENS KINASE SMALL MOLECULE LIPID POCKET P38 QUINAZOLINE TRAN
Ref.: STRUCTURE-BASED DESIGN, SYNTHESIS AND CRYSTALLIZATI 2-ARYLQUINAZOLINES AS LIPID POCKET LIGANDS OF P38 A MAPK. PLOS ONE V. 12 84627 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8OT A:402;
A:401;
Valid;
Valid;
none;
none;
submit data
346.449 C20 H18 N4 S c1ccc...
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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 PYRIDINYLIMIDAZ INHIBITOR HOMO SAPIENS MAP KINASE HYDROPHOBIC POCKET KINASE DOMAIN ATP BINDING DTRANSFERASE
Ref.: STRUCTURAL BASIS FOR P38ALPHA MAP KINASE QUINAZOLIN PYRIDOL-PYRIMIDINE INHIBITOR SPECIFICITY NAT.STRUCT.BIOL. V. 10 764 2003
Members (161)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 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 3RIN ic50 = 1.3 nM I2O C23 H24 N2 O2 Cc1ccc(cc1....
4 5N65 - 8OT C20 H18 N4 S c1ccc(cc1)....
5 4FA2 - SB0 C20 H21 F N4 O2 COc1nccc(n....
6 2GHM - LIC C24 H28 Cl N5 O3 C[C@@H](C(....
7 1W84 ic50 = 35 uM L12 C15 H14 N2 c1ccc2c(c1....
8 6M95 ic50 = 140 nM J8S C21 H25 N O2 S COc1cc(ccc....
9 4EH5 - IRG C17 H16 N4 c1ccc(cc1)....
10 2BAK Kd = 37 nM AQZ C32 H37 N7 O4 Cc1ccc(cc1....
11 3HV6 ic50 = 5500 nM R39 C27 H35 N5 O3 Cc1ccc(cc1....
12 3HP2 - P36 C19 H16 Br N O2 c1ccc(cc1)....
13 6M9L ic50 = 29 nM J9G C19 H14 F2 N4 O c1ccc(cc1)....
14 1WBO ic50 = 1 mM 2CH C6 H5 Cl O c1ccc(c(c1....
15 4KIQ ic50 = 23 nM 1RA C23 H23 N3 O4 CCOC(=O)n1....
16 3GC7 ic50 = 0.4 nM B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
17 4EH6 - IRG C17 H16 N4 c1ccc(cc1)....
18 5MTX Kd = 17.7 nM FJI C34 H31 F N4 O5 c1ccc(cc1)....
19 2ZB0 Ki = 0.24 uM GK3 C24 H18 N4 O2 Cc1ccc(cc1....
20 2GTM ic50 = 542 nM LID C19 H15 Cl F2 N6 CCn1c2c(cn....
21 5N66 - B96 C31 H37 N5 O3 Cc1ccc(cc1....
22 2YIX Kd = 3.3 nM YIX C19 H23 N5 O S CCNC(=O)NC....
23 3OCG ic50 = 3 nM OCG C21 H18 N6 O3 Cc1ccc(cc1....
24 1BL7 - SB4 C18 H19 F N6 c1cc(ccc1c....
25 3P7C ic50 = 0.022 uM P7C C25 H33 Cl2 N5 O3 S CC(C)(C)c1....
26 5TBE Kd = 4.4 nM 78L C33 H30 F2 N4 O4 S c1cc(sc1)C....
27 4KIP ic50 = 7 nM 1R9 C21 H18 Cl N3 O2 S Cc1ccc(cc1....
28 2EWA - SB2 C21 H16 F N3 O S C[S@](=O)c....
29 2GHL - LIB C23 H26 Cl N5 O3 C[C@@H](C(....
30 1ZZ2 ic50 = 6 uM B11 C24 H26 F N3 O4 S c1ccc(c(c1....
31 3ZSI - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
32 2YIW - YIW C30 H33 N7 O S CC(C)c1nnc....
33 5WJJ ic50 = 5.4 nM AQY C25 H19 F N6 O2 Cc1cc(ccc1....
34 1A9U - SB2 C21 H16 F N3 O S C[S@](=O)c....
35 1M7Q ic50 = 2.6 nM DQO C24 H20 Cl2 F2 N4 O c1cc(c(c(c....
36 5MTY Kd = 1.3 nM HB9 C29 H23 F2 N3 O4 S c1cc(sc1)C....
37 6HWU ic50 = 54.7 nM GE5 C31 H26 F N5 O3 S COc1ccc(c(....
38 4EH7 - IRG C17 H16 N4 c1ccc(cc1)....
39 1YQJ ic50 = 7.3 nM 6NP C30 H27 N5 c1ccc(cc1)....
40 4EH3 - NAR C15 H12 O5 c1cc(ccc1[....
41 4AA5 ic50 = 6.7 nM NQB C24 H27 N5 O2 Cc1ccc(cc1....
42 1OVE ic50 = 0.74 nM 358 C26 H22 Cl2 F2 N2 O c1cc(c(c(c....
43 3UVP ic50 = 0.035 uM 048 C24 H21 F N2 O2 c1ccc(cc1)....
44 5N67 - 8ON C28 H30 N6 O CC(=O)N1CC....
45 3NNV ic50 = 27 nM 437 C25 H26 N4 O2 CC(C)(C)c1....
46 3CTQ ic50 = 40 nM 337 C30 H34 N6 O5 S Cc1ccc(cc1....
47 3IW7 - IPK C26 H26 N4 O S c1ccc(cc1)....
48 3ITZ ic50 = 1.4 nM P66 C21 H15 Cl F2 N6 O c1cc(c(c(c....
49 2ZB1 Ki = 0.48 uM GK4 C21 H21 N3 O2 Cc1ccc(cc1....
50 3HV5 ic50 = 150 nM R24 C30 H29 N7 O3 Cc1ccc(cc1....
51 1WBW ic50 = 44 uM LI4 C16 H14 N2 O c1ccc2c(c1....
52 3P79 ic50 = 2.3 uM P79 C24 H29 N5 O4 S CC(C)(C)c1....
53 3HV7 ic50 = 90 nM 1AU C24 H25 N5 O CC(C)(C)c1....
54 3GFE ic50 = 3.2 nM P37 C24 H21 F2 N5 O2 Cc1ccc(cc1....
55 3ZYA - 2A8 C21 H18 N2 O c1ccc2c(c1....
56 2RG5 ic50 = 3.1 nM 279 C19 H22 N6 O3 CCNC(=O)c1....
57 3L8X ic50 = 10 nM N4D C20 H18 N6 O Cc1ccc(cc1....
58 5OMH - 9Y5 C16 H12 Cl N3 O2 S Cc1c2c(n(n....
59 3GCS Kd = 56 nM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
60 6OHD ic50 = 0.42 nM MKP C21 H21 N5 O3 Cc1ccc(cc1....
61 3ZS5 - SB2 C21 H16 F N3 O S C[S@](=O)c....
62 3D83 Ki = 4.4 nM GK6 C28 H30 N4 O3 Cc1ccc(cc1....
63 1YW2 ic50 = 141 nM PGJ C22 H18 F N3 O5 CCOC[N@]1C....
64 1W82 ic50 = 196 nM L10 C20 H21 Cl N4 O CC(C)(C)C1....
65 3ZSG - T75 C24 H21 N3 O S CCc1nc(c(s....
66 5TCO Kd = 3.14 nM 79Q C35 H33 F N4 O4 c1ccc(cc1)....
67 6HWT - GXH C31 H28 F N5 O3 S COc1ccc(c(....
68 4EH8 - IRG C17 H16 N4 c1ccc(cc1)....
69 3GCP Kd = 15 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
70 3HLL Ki = 0.0058 uM I45 C22 H19 Br F2 N2 O3 Cc1ccc(cc1....
71 1ZZL ic50 = 5 nM TZY C18 H15 F N4 O CC(C)c1nnc....
72 2RG6 ic50 = 2.2 nM 287 C25 H26 N6 O3 Cc1ccc(cc1....
73 3MPT ic50 = 0.25 uM 1GK C18 H16 N2 O3 Cc1ccccc1C....
74 5OMG - 9Y8 C16 H12 F N3 O2 S CN1c2c([nH....
75 1BL6 - SB6 C18 H16 F N3 c1cc(ccc1c....
76 3NNW ic50 = 9 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
77 3GI3 Kd < 1.8 nM B10 C33 H39 N5 O5 S CC(C)(C)c1....
78 3K3J - I46 C14 H9 F2 N3 c1cc(ccc1c....
79 3HEC ic50 = 70 uM STI C29 H31 N7 O Cc1ccc(cc1....
80 1IAN - D13 C21 H16 I N3 O S C[S@@](=O)....
81 3FC1 - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
82 3MVM ic50 = 13 nM 39P C22 H23 N7 O3 CCCNC(=O)c....
83 3NNU ic50 = 48 nM EDB C22 H17 Cl2 N5 O2 S c1cc(cc(c1....
84 1W7H ic50 = 1 mM 3IP C12 H12 N2 O c1ccc(cc1)....
85 3U8W ic50 = 1 nM 09J C24 H21 Cl F N5 O2 CCN1C(=O)C....
86 1WBS ic50 = 0.63 uM LI2 C26 H25 F N4 O2 c1cc2c(cc1....
87 4E6C Kd ~ 15 uM 0O8 C25 H53 N O4 P CCCCCCCCCC....
88 5N68 - 8OK C26 H27 N5 O c1ccc(cc1)....
89 1WBV ic50 = 162 uM LI3 C19 H18 F N3 O2 c1cc2c(cc[....
90 4EH2 - IRG C17 H16 N4 c1ccc(cc1)....
91 3HA8 - 5JZ C36 H38 N8 O5 CCOc1nc(nc....
92 3HEG ic50 = 0.057 uM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
93 2ZAZ Ki = 0.4 uM GK1 C20 H15 N3 O2 S Cc1ccc(cc1....
94 3HP5 - I46 C14 H9 F2 N3 c1cc(ccc1c....
95 5ML5 ic50 = 10 nM 1VI C26 H25 F N4 O3 S COc1ccc(c(....
96 4DLI Kd = 2.4 uM IRG C17 H16 N4 c1ccc(cc1)....
97 3P78 ic50 = 0.11 uM P78 C24 H27 N3 O4 S2 CC(C)(C)c1....
98 4EH9 - IRG C17 H16 N4 c1ccc(cc1)....
99 1YWR ic50 = 32 nM LI9 C27 H29 F N6 O C[C@@H](c1....
100 3IW5 Kd = 0.839 uM DF3 C28 H24 F3 N3 O4 S c1ccc2c(c1....
101 3HV3 ic50 = 900 nM R49 C30 H31 N7 O Cc1cccc(c1....
102 6HWV ic50 = 115 nM GEW C32 H28 F2 N6 O3 Cn1c(c(nc1....
103 4A9Y - RNY C32 H37 N7 O4 Cc1ccc(cc1....
104 3GCU - R48 C29 H30 N8 O Cc1ccc(cc1....
105 1OUY ic50 = 4.3 nM 094 C24 H18 Cl2 F2 N4 O S c1cc(c(c(c....
106 3D7Z Ki = 12 nM GK5 C22 H24 N2 O2 Cc1ccc(cc1....
107 2YIS - YIS C35 H34 Cl N7 O3 S2 CC(C)(C)c1....
108 1OUK ic50 = 0.13 nM 084 C28 H29 F3 N6 C[C@@H](c1....
109 3BV2 Ki = 0.44 nM P38 C33 H32 N8 O3 Cc1ccc(cc1....
110 4R3C - GG5 C14 H10 F N3 c1cc(ccc1c....
111 4L8M ic50 = 0.001 uM F46 C33 H30 F N3 O5 c1ccc(cc1)....
112 4E6A - 0O9 C32 H65 O10 P CCCCCCCCCC....
113 1WBN ic50 = 0.35 uM L09 C20 H22 Cl N5 O2 CC(C)(C)c1....
114 2QD9 ic50 = 13 nM LGF C27 H24 F2 N6 O5 COc1c(cc2c....
115 3HUC Kd = 1030 nM G97 C20 H16 N6 O C=CC(=O)Nc....
116 3HL7 Ki = 0.023 uM I47 C20 H20 Cl N5 O2 c1cc(ccc1c....
117 4EHV - IRG C17 H16 N4 c1ccc(cc1)....
118 2GTN ic50 = 4 nM LIE C20 H16 F3 N5 O CC(C)n1c2c....
119 3HRB ic50 = 21 nM I39 C19 H14 F2 N2 O2 Cc1ccccc1c....
120 3BX5 ic50 = 1.5 nM 304 C17 H22 N4 O2 S CC[C@@H](C....
121 3HVC ic50 = 600 nM GG5 C14 H10 F N3 c1cc(ccc1c....
122 2GFS ic50 = 0.7 uM PQB C19 H18 F N3 O4 c1cc(cc(c1....
123 5N63 - 8OW C21 H17 F N4 c1ccc(cc1)....
124 2NPQ Kd = 3.08 uM BOG C14 H28 O6 CCCCCCCCO[....
125 3IW6 Kd = 3.29 uM PP0 C23 H31 N3 O3 CCn1c(c(c(....
126 3S4Q ic50 = 4 nM NK0 C25 H23 N5 O2 Cc1ccc(cc1....
127 2BAJ Kd = 4 nM 1PP C20 H20 Cl2 N4 O CC(C)(C)c1....
128 3ROC - 29B C14 H10 F N3 c1cc(ccc1c....
129 3NWW ic50 = 7 nM 3NW C24 H34 N8 O S CCNC(=O)NC....
130 1W83 ic50 = 0.065 uM L11 C23 H25 Cl F N3 O3 c1cc(cnc1)....
131 3ZSH - 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
132 3IPH Ki = 0.0000251 mM G11 C21 H23 N3 O2 Cc1ccc(cc1....
133 5MZ3 ic50 = 0.00021 uM 8EN C24 H19 F3 N4 O2 Cc1ccc(cc1....
134 3P7B ic50 = 0.018 uM P7B C25 H28 N4 O3 S CC(C)(C)c1....
135 3GCQ Kd = 342 nM 1BU C29 H30 N8 O Cc1cccc(c1....
136 4F9Y Ki = 184 nM LM3 C21 H18 N4 CN(C)c1cc(....
137 2BAL Kd = 490 nM PQA C21 H21 F N4 O2 c1cc(cc(c1....
138 3HUB Kd = 8.2 nM 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
139 4F9W Ki = 114 nM LM4 C21 H18 N4 CN(C)c1cc(....
140 3P5K ic50 = 0.076 uM P5K C24 H27 N3 O4 S2 CC(C)(C)c1....
141 2I0H ic50 = 9 nM 222 C27 H19 Cl2 F N4 O3 c1ccc2c(c1....
142 1ZYJ ic50 = 1.5 uM BI5 C19 H16 N2 O2 c1ccc(cc1)....
143 3K3I - JZJ C18 H16 Br N3 c1ccc2c(c1....
144 1WBT ic50 = 0.34 uM WBT C26 H25 F N4 O2 c1cc(cc2c1....
145 1BMK - SB5 C17 H16 F N5 c1cc(ccc1c....
146 3E92 Ki = 10 nM G6A C21 H21 N3 O2 Cc1ccc(cc1....
147 3P7A ic50 = 0.52 uM P7A C23 H27 N3 O3 S2 CC(C)(C)c1....
148 6ANL ic50 = 240 nM T75 C24 H21 N3 O S CCc1nc(c(s....
149 3NNX ic50 = 11 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
150 4EH4 - IRG C17 H16 N4 c1ccc(cc1)....
151 1KV1 Kd = 1.16 uM BMU C15 H19 Cl N4 O CC(C)(C)c1....
152 3KF7 ic50 = 40 nM L9G C22 H18 F2 N4 O Cc1ccc(cc1....
153 4KIN ic50 = 4.8 nM 1M8 C22 H19 Cl N2 O2 S Cc1ccc(cc1....
154 4AA4 ic50 = 9 nM QC0 C25 H25 N5 O3 Cc1ccc(cc1....
155 5XYY ic50 = 9.221 uM P0F C15 H12 Cl F N4 O c1cc(cc(c1....
156 3E93 Ki = 1.4 nM 19B C30 H32 N4 O3 Cc1ccc(cc1....
157 4AAC ic50 = 16 nM AAV C24 H24 N6 O3 Cc1ccc(cc1....
158 4AA0 ic50 = 35 nM AA0 C30 H33 N7 O3 Cc1ccc(cc1....
159 1OZ1 ic50 = 6.5 nM FPH C18 H12 F N3 O c1cc2c(c(c....
160 5N64 - 8OH C19 H16 N4 S c1ccc(cc1)....
161 3IW8 Kd = 13.4 uM HIZ C19 H18 Cl F N4 O2 S c1ccc(cc1)....
70% Homology Family (167)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 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 3RIN ic50 = 1.3 nM I2O C23 H24 N2 O2 Cc1ccc(cc1....
4 5N65 - 8OT C20 H18 N4 S c1ccc(cc1)....
5 4FA2 - SB0 C20 H21 F N4 O2 COc1nccc(n....
6 2GHM - LIC C24 H28 Cl N5 O3 C[C@@H](C(....
7 1W84 ic50 = 35 uM L12 C15 H14 N2 c1ccc2c(c1....
8 6M95 ic50 = 140 nM J8S C21 H25 N O2 S COc1cc(ccc....
9 4EH5 - IRG C17 H16 N4 c1ccc(cc1)....
10 2BAK Kd = 37 nM AQZ C32 H37 N7 O4 Cc1ccc(cc1....
11 3HV6 ic50 = 5500 nM R39 C27 H35 N5 O3 Cc1ccc(cc1....
12 3HP2 - P36 C19 H16 Br N O2 c1ccc(cc1)....
13 6M9L ic50 = 29 nM J9G C19 H14 F2 N4 O c1ccc(cc1)....
14 1WBO ic50 = 1 mM 2CH C6 H5 Cl O c1ccc(c(c1....
15 4KIQ ic50 = 23 nM 1RA C23 H23 N3 O4 CCOC(=O)n1....
16 3GC7 ic50 = 0.4 nM B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
17 4EH6 - IRG C17 H16 N4 c1ccc(cc1)....
18 5MTX Kd = 17.7 nM FJI C34 H31 F N4 O5 c1ccc(cc1)....
19 2ZB0 Ki = 0.24 uM GK3 C24 H18 N4 O2 Cc1ccc(cc1....
20 2GTM ic50 = 542 nM LID C19 H15 Cl F2 N6 CCn1c2c(cn....
21 5N66 - B96 C31 H37 N5 O3 Cc1ccc(cc1....
22 2YIX Kd = 3.3 nM YIX C19 H23 N5 O S CCNC(=O)NC....
23 3OCG ic50 = 3 nM OCG C21 H18 N6 O3 Cc1ccc(cc1....
24 1BL7 - SB4 C18 H19 F N6 c1cc(ccc1c....
25 3P7C ic50 = 0.022 uM P7C C25 H33 Cl2 N5 O3 S CC(C)(C)c1....
26 5TBE Kd = 4.4 nM 78L C33 H30 F2 N4 O4 S c1cc(sc1)C....
27 4KIP ic50 = 7 nM 1R9 C21 H18 Cl N3 O2 S Cc1ccc(cc1....
28 2EWA - SB2 C21 H16 F N3 O S C[S@](=O)c....
29 2GHL - LIB C23 H26 Cl N5 O3 C[C@@H](C(....
30 1ZZ2 ic50 = 6 uM B11 C24 H26 F N3 O4 S c1ccc(c(c1....
31 3ZSI - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
32 2YIW - YIW C30 H33 N7 O S CC(C)c1nnc....
33 5WJJ ic50 = 5.4 nM AQY C25 H19 F N6 O2 Cc1cc(ccc1....
34 1A9U - SB2 C21 H16 F N3 O S C[S@](=O)c....
35 1M7Q ic50 = 2.6 nM DQO C24 H20 Cl2 F2 N4 O c1cc(c(c(c....
36 5MTY Kd = 1.3 nM HB9 C29 H23 F2 N3 O4 S c1cc(sc1)C....
37 6HWU ic50 = 54.7 nM GE5 C31 H26 F N5 O3 S COc1ccc(c(....
38 4EH7 - IRG C17 H16 N4 c1ccc(cc1)....
39 1YQJ ic50 = 7.3 nM 6NP C30 H27 N5 c1ccc(cc1)....
40 4EH3 - NAR C15 H12 O5 c1cc(ccc1[....
41 4AA5 ic50 = 6.7 nM NQB C24 H27 N5 O2 Cc1ccc(cc1....
42 1OVE ic50 = 0.74 nM 358 C26 H22 Cl2 F2 N2 O c1cc(c(c(c....
43 3UVP ic50 = 0.035 uM 048 C24 H21 F N2 O2 c1ccc(cc1)....
44 5N67 - 8ON C28 H30 N6 O CC(=O)N1CC....
45 3NNV ic50 = 27 nM 437 C25 H26 N4 O2 CC(C)(C)c1....
46 3CTQ ic50 = 40 nM 337 C30 H34 N6 O5 S Cc1ccc(cc1....
47 3IW7 - IPK C26 H26 N4 O S c1ccc(cc1)....
48 3ITZ ic50 = 1.4 nM P66 C21 H15 Cl F2 N6 O c1cc(c(c(c....
49 2ZB1 Ki = 0.48 uM GK4 C21 H21 N3 O2 Cc1ccc(cc1....
50 3HV5 ic50 = 150 nM R24 C30 H29 N7 O3 Cc1ccc(cc1....
51 1WBW ic50 = 44 uM LI4 C16 H14 N2 O c1ccc2c(c1....
52 3P79 ic50 = 2.3 uM P79 C24 H29 N5 O4 S CC(C)(C)c1....
53 3HV7 ic50 = 90 nM 1AU C24 H25 N5 O CC(C)(C)c1....
54 3GFE ic50 = 3.2 nM P37 C24 H21 F2 N5 O2 Cc1ccc(cc1....
55 3ZYA - 2A8 C21 H18 N2 O c1ccc2c(c1....
56 2RG5 ic50 = 3.1 nM 279 C19 H22 N6 O3 CCNC(=O)c1....
57 3L8X ic50 = 10 nM N4D C20 H18 N6 O Cc1ccc(cc1....
58 5OMH - 9Y5 C16 H12 Cl N3 O2 S Cc1c2c(n(n....
59 3GCS Kd = 56 nM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
60 6OHD ic50 = 0.42 nM MKP C21 H21 N5 O3 Cc1ccc(cc1....
61 3ZS5 - SB2 C21 H16 F N3 O S C[S@](=O)c....
62 3D83 Ki = 4.4 nM GK6 C28 H30 N4 O3 Cc1ccc(cc1....
63 1YW2 ic50 = 141 nM PGJ C22 H18 F N3 O5 CCOC[N@]1C....
64 1W82 ic50 = 196 nM L10 C20 H21 Cl N4 O CC(C)(C)C1....
65 3ZSG - T75 C24 H21 N3 O S CCc1nc(c(s....
66 5TCO Kd = 3.14 nM 79Q C35 H33 F N4 O4 c1ccc(cc1)....
67 6HWT - GXH C31 H28 F N5 O3 S COc1ccc(c(....
68 4EH8 - IRG C17 H16 N4 c1ccc(cc1)....
69 3GCP Kd = 15 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
70 3HLL Ki = 0.0058 uM I45 C22 H19 Br F2 N2 O3 Cc1ccc(cc1....
71 1ZZL ic50 = 5 nM TZY C18 H15 F N4 O CC(C)c1nnc....
72 2RG6 ic50 = 2.2 nM 287 C25 H26 N6 O3 Cc1ccc(cc1....
73 3MPT ic50 = 0.25 uM 1GK C18 H16 N2 O3 Cc1ccccc1C....
74 5OMG - 9Y8 C16 H12 F N3 O2 S CN1c2c([nH....
75 1BL6 - SB6 C18 H16 F N3 c1cc(ccc1c....
76 3NNW ic50 = 9 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
77 3GI3 Kd < 1.8 nM B10 C33 H39 N5 O5 S CC(C)(C)c1....
78 3K3J - I46 C14 H9 F2 N3 c1cc(ccc1c....
79 3HEC ic50 = 70 uM STI C29 H31 N7 O Cc1ccc(cc1....
80 1IAN - D13 C21 H16 I N3 O S C[S@@](=O)....
81 3FC1 - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
82 3MVM ic50 = 13 nM 39P C22 H23 N7 O3 CCCNC(=O)c....
83 3NNU ic50 = 48 nM EDB C22 H17 Cl2 N5 O2 S c1cc(cc(c1....
84 1W7H ic50 = 1 mM 3IP C12 H12 N2 O c1ccc(cc1)....
85 3U8W ic50 = 1 nM 09J C24 H21 Cl F N5 O2 CCN1C(=O)C....
86 1WBS ic50 = 0.63 uM LI2 C26 H25 F N4 O2 c1cc2c(cc1....
87 4E6C Kd ~ 15 uM 0O8 C25 H53 N O4 P CCCCCCCCCC....
88 5N68 - 8OK C26 H27 N5 O c1ccc(cc1)....
89 1WBV ic50 = 162 uM LI3 C19 H18 F N3 O2 c1cc2c(cc[....
90 4EH2 - IRG C17 H16 N4 c1ccc(cc1)....
91 3HA8 - 5JZ C36 H38 N8 O5 CCOc1nc(nc....
92 3HEG ic50 = 0.057 uM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
93 2ZAZ Ki = 0.4 uM GK1 C20 H15 N3 O2 S Cc1ccc(cc1....
94 3HP5 - I46 C14 H9 F2 N3 c1cc(ccc1c....
95 5ML5 ic50 = 10 nM 1VI C26 H25 F N4 O3 S COc1ccc(c(....
96 4DLI Kd = 2.4 uM IRG C17 H16 N4 c1ccc(cc1)....
97 3P78 ic50 = 0.11 uM P78 C24 H27 N3 O4 S2 CC(C)(C)c1....
98 4EH9 - IRG C17 H16 N4 c1ccc(cc1)....
99 1YWR ic50 = 32 nM LI9 C27 H29 F N6 O C[C@@H](c1....
100 3IW5 Kd = 0.839 uM DF3 C28 H24 F3 N3 O4 S c1ccc2c(c1....
101 3HV3 ic50 = 900 nM R49 C30 H31 N7 O Cc1cccc(c1....
102 6HWV ic50 = 115 nM GEW C32 H28 F2 N6 O3 Cn1c(c(nc1....
103 4A9Y - RNY C32 H37 N7 O4 Cc1ccc(cc1....
104 3GCU - R48 C29 H30 N8 O Cc1ccc(cc1....
105 1OUY ic50 = 4.3 nM 094 C24 H18 Cl2 F2 N4 O S c1cc(c(c(c....
106 3D7Z Ki = 12 nM GK5 C22 H24 N2 O2 Cc1ccc(cc1....
107 2YIS - YIS C35 H34 Cl N7 O3 S2 CC(C)(C)c1....
108 1OUK ic50 = 0.13 nM 084 C28 H29 F3 N6 C[C@@H](c1....
109 3BV2 Ki = 0.44 nM P38 C33 H32 N8 O3 Cc1ccc(cc1....
110 4R3C - GG5 C14 H10 F N3 c1cc(ccc1c....
111 4L8M ic50 = 0.001 uM F46 C33 H30 F N3 O5 c1ccc(cc1)....
112 4E6A - 0O9 C32 H65 O10 P CCCCCCCCCC....
113 1WBN ic50 = 0.35 uM L09 C20 H22 Cl N5 O2 CC(C)(C)c1....
114 2QD9 ic50 = 13 nM LGF C27 H24 F2 N6 O5 COc1c(cc2c....
115 3HUC Kd = 1030 nM G97 C20 H16 N6 O C=CC(=O)Nc....
116 3HL7 Ki = 0.023 uM I47 C20 H20 Cl N5 O2 c1cc(ccc1c....
117 4EHV - IRG C17 H16 N4 c1ccc(cc1)....
118 2GTN ic50 = 4 nM LIE C20 H16 F3 N5 O CC(C)n1c2c....
119 3HRB ic50 = 21 nM I39 C19 H14 F2 N2 O2 Cc1ccccc1c....
120 3BX5 ic50 = 1.5 nM 304 C17 H22 N4 O2 S CC[C@@H](C....
121 3HVC ic50 = 600 nM GG5 C14 H10 F N3 c1cc(ccc1c....
122 2GFS ic50 = 0.7 uM PQB C19 H18 F N3 O4 c1cc(cc(c1....
123 5N63 - 8OW C21 H17 F N4 c1ccc(cc1)....
124 2NPQ Kd = 3.08 uM BOG C14 H28 O6 CCCCCCCCO[....
125 3IW6 Kd = 3.29 uM PP0 C23 H31 N3 O3 CCn1c(c(c(....
126 3S4Q ic50 = 4 nM NK0 C25 H23 N5 O2 Cc1ccc(cc1....
127 2BAJ Kd = 4 nM 1PP C20 H20 Cl2 N4 O CC(C)(C)c1....
128 3ROC - 29B C14 H10 F N3 c1cc(ccc1c....
129 3NWW ic50 = 7 nM 3NW C24 H34 N8 O S CCNC(=O)NC....
130 1W83 ic50 = 0.065 uM L11 C23 H25 Cl F N3 O3 c1cc(cnc1)....
131 3ZSH - 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
132 3IPH Ki = 0.0000251 mM G11 C21 H23 N3 O2 Cc1ccc(cc1....
133 5MZ3 ic50 = 0.00021 uM 8EN C24 H19 F3 N4 O2 Cc1ccc(cc1....
134 3P7B ic50 = 0.018 uM P7B C25 H28 N4 O3 S CC(C)(C)c1....
135 3GCQ Kd = 342 nM 1BU C29 H30 N8 O Cc1cccc(c1....
136 4F9Y Ki = 184 nM LM3 C21 H18 N4 CN(C)c1cc(....
137 2BAL Kd = 490 nM PQA C21 H21 F N4 O2 c1cc(cc(c1....
138 3HUB Kd = 8.2 nM 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
139 4F9W Ki = 114 nM LM4 C21 H18 N4 CN(C)c1cc(....
140 3P5K ic50 = 0.076 uM P5K C24 H27 N3 O4 S2 CC(C)(C)c1....
141 2I0H ic50 = 9 nM 222 C27 H19 Cl2 F N4 O3 c1ccc2c(c1....
142 1ZYJ ic50 = 1.5 uM BI5 C19 H16 N2 O2 c1ccc(cc1)....
143 3K3I - JZJ C18 H16 Br N3 c1ccc2c(c1....
144 1WBT ic50 = 0.34 uM WBT C26 H25 F N4 O2 c1cc(cc2c1....
145 1BMK - SB5 C17 H16 F N5 c1cc(ccc1c....
146 3E92 Ki = 10 nM G6A C21 H21 N3 O2 Cc1ccc(cc1....
147 3P7A ic50 = 0.52 uM P7A C23 H27 N3 O3 S2 CC(C)(C)c1....
148 6ANL ic50 = 240 nM T75 C24 H21 N3 O S CCc1nc(c(s....
149 3NNX ic50 = 11 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
150 4EH4 - IRG C17 H16 N4 c1ccc(cc1)....
151 1KV1 Kd = 1.16 uM BMU C15 H19 Cl N4 O CC(C)(C)c1....
152 3KF7 ic50 = 40 nM L9G C22 H18 F2 N4 O Cc1ccc(cc1....
153 4KIN ic50 = 4.8 nM 1M8 C22 H19 Cl N2 O2 S Cc1ccc(cc1....
154 4AA4 ic50 = 9 nM QC0 C25 H25 N5 O3 Cc1ccc(cc1....
155 5XYY ic50 = 9.221 uM P0F C15 H12 Cl F N4 O c1cc(cc(c1....
156 3E93 Ki = 1.4 nM 19B C30 H32 N4 O3 Cc1ccc(cc1....
157 4AAC ic50 = 16 nM AAV C24 H24 N6 O3 Cc1ccc(cc1....
158 4AA0 ic50 = 35 nM AA0 C30 H33 N7 O3 Cc1ccc(cc1....
159 1OZ1 ic50 = 6.5 nM FPH C18 H12 F N3 O c1cc2c(c(c....
160 5N64 - 8OH C19 H16 N4 S c1ccc(cc1)....
161 3IW8 Kd = 13.4 uM HIZ C19 H18 Cl F N4 O2 S c1ccc(cc1)....
162 3GC8 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
163 3GC9 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
164 4EYM - 0RX C21 H20 N4 O3 c1cc(ccc1N....
165 5EKO ic50 = 15785 nM N17 C22 H18 N4 O2 Cc1cn(cn1)....
166 4EYJ - N61 C20 H23 N5 O2 CC(C)(C)c1....
167 1CM8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
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: 8OT; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 8OT 1 1
2 8OH 0.746479 0.925
3 8OW 0.556962 0.727273
4 IRG 0.52 0.756098
5 8OK 0.5 0.648148
6 BW1 0.494505 0.729167
7 8ON 0.463918 0.603448
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OUK; Ligand: 084; Similar sites found with APoc: 17
This union binding pocket(no: 1) in the query (biounit: 1ouk.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
1 6AC9 ANP 11.2022
2 6HP9 GKB 26.0317
3 3C1X CKK 27.0492
4 5MJA 7O3 30.1639
5 5MJA 7O3 30.1639
6 2Y6O 1N1 31.6151
7 2A19 ANP 35.2113
8 6A1G 9OL 36.1111
9 6A1G 9OL 36.1111
10 2WEL K88 40.367
11 6FYL 3NG 42.4242
12 6P5S 3NG 42.623
13 3ZRM ZRM 44.8087
14 4NM5 ADP 45.3581
15 4NM5 ADP 45.3581
16 6FYV 3NG 45.4006
17 1O9U ADZ 47.7143
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