Receptor
PDB id Resolution Class Description Source Keywords
3HLL 1.95 Å EC: 2.7.11.24 CRYSTAL STRUCTURE OF HUMAN P38ALPHA COMPLEXED WITH PH-797804 HOMO SAPIENS ATP-BINDING KINASE NUCLEOTIDE-BINDING NUCLEUS PHOSPHOPROSERINE/THREONINE-PROTEIN KINASE TRANSFERASE
Ref.: STRUCTURAL BIOINFORMATICS-BASED PREDICTION OF EXCEP SELECTIVITY OF P38 MAP KINASE INHIBITOR PH-797804. BIOCHEMISTRY V. 48 6402 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
I45 A:401;
Valid;
none;
Ki = 0.0058 uM
477.299 C22 H19 Br F2 N2 O3 Cc1cc...
I46 A:402;
Valid;
none;
submit data
257.238 C14 H9 F2 N3 c1cc(...
PO2 A:501;
Invalid;
none;
submit data
62.973 O2 P [O-]P...
View in 3D viewer
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 (224)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 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 5R98 - SQG C10 H7 F3 N2 O2 c1cc(ccc1N....
123 5RA8 - 2O6 C8 H5 F3 N2 O c1cc2c(cc1....
124 5R9J - LXS C15 H16 N2 O4 CCN1C(=O)C....
125 4EH2 - IRG C17 H16 N4 c1ccc(cc1)....
126 3HA8 - 5JZ C36 H38 N8 O5 CCOc1nc(nc....
127 6Y7W Kd = 57.8 uM OFW C26 H35 N5 O6 S C[C@@]1(CN....
128 3HEG Kd = 0.18 uM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
129 2ZAZ Ki = 0.4 uM GK1 C20 H15 N3 O2 S Cc1ccc(cc1....
130 5R9R - K3D C9 H17 N3 O2 CCNC(=O)N1....
131 3HP5 - I46 C14 H9 F2 N3 c1cc(ccc1c....
132 5ML5 ic50 = 10 nM 1VI C26 H25 F N4 O3 S COc1ccc(c(....
133 5R93 - SOJ C12 H12 N2 c1ccc(cc1)....
134 4DLI Kd = 2.4 uM IRG C17 H16 N4 c1ccc(cc1)....
135 3P78 ic50 = 0.11 uM P78 C24 H27 N3 O4 S2 CC(C)(C)c1....
136 5R9Y - SU7 C15 H18 N2 O c1ccc(cc1)....
137 4EH9 - IRG C17 H16 N4 c1ccc(cc1)....
138 1YWR ic50 = 32 nM LI9 C27 H29 F N6 O C[C@@H](c1....
139 3IW5 Kd = 0.839 uM DF3 C28 H24 F3 N3 O4 S c1ccc2c(c1....
140 5R9C - 7ZC C12 H16 N2 O CN(C)Cc1c[....
141 3HV3 ic50 = 900 nM R49 C30 H31 N7 O Cc1cccc(c1....
142 6HWV ic50 = 115 nM GEW C32 H28 F2 N6 O3 Cn1c(c(nc1....
143 5R8U - SLS C10 H11 N O2 c1cc2c(cc1....
144 4A9Y - AQZ C32 H37 N7 O4 Cc1ccc(cc1....
145 5R9Q - LVD C8 H10 N2 O2 c1ccc(cc1)....
146 3GCU - R48 C29 H30 N8 O Cc1ccc(cc1....
147 1OUY ic50 = 4.3 nM 094 C24 H18 Cl2 F2 N4 O S c1cc(c(c(c....
148 5R9L - SRJ C18 H25 N O2 c1ccc(cc1)....
149 3D7Z Ki = 12 nM GK5 C22 H24 N2 O2 Cc1ccc(cc1....
150 2YIS - YIS C35 H34 Cl N7 O3 S2 CC(C)(C)c1....
151 1OUK ic50 = 0.13 nM 084 C28 H29 F3 N6 C[C@@H](c1....
152 6YCW - OL8 C15 H10 N2 O4 c1cc(cc(c1....
153 3BV2 ic50 = 0.44 nM P38 C33 H32 N8 O3 Cc1ccc(cc1....
154 4R3C - GG5 C14 H10 F N3 c1cc(ccc1c....
155 4L8M ic50 = 0.001 uM F46 C33 H30 F N3 O5 c1ccc(cc1)....
156 4E6A - 0O9 C32 H65 O10 P CCCCCCCCCC....
157 1WBN ic50 = 0.35 uM L09 C20 H22 Cl N5 O2 CC(C)(C)c1....
158 6ZWR ic50 = 21.7 nM OEB C34 H39 N7 O3 c1ccc(cc1)....
159 2QD9 ic50 = 13 nM LGF C27 H24 F2 N6 O5 COc1c(cc2c....
160 3HUC Kd = 1030 nM G97 C20 H16 N6 O C=CC(=O)Nc....
161 3HL7 Ki = 0.023 uM I47 C20 H20 Cl N5 O2 c1cc(ccc1c....
162 4EHV - IRG C17 H16 N4 c1ccc(cc1)....
163 5R95 - SQ4 C10 H8 N2 O2 c1cc(ccc1N....
164 2GTN ic50 = 4 nM LIE C20 H16 F3 N5 O CC(C)n1c2c....
165 3HRB ic50 = 21 nM I39 C19 H14 F2 N2 O2 Cc1ccccc1c....
166 3BX5 ic50 = 3.5 nM 304 C17 H22 N4 O2 S CC[C@@H](C....
167 5R9V - SSY C10 H8 F3 N O2 CC(=O)c1cc....
168 3HVC ic50 = 600 nM GG5 C14 H10 F N3 c1cc(ccc1c....
169 2GFS ic50 = 0.7 uM PQB C19 H18 F N3 O4 c1cc(cc(c1....
170 5N63 - 8OW C21 H17 F N4 c1ccc(cc1)....
171 2NPQ Kd = 3.08 uM BOG C14 H28 O6 CCCCCCCCO[....
172 3IW6 Kd = 3.29 uM PP0 C23 H31 N3 O3 CCn1c(c(c(....
173 3S4Q ic50 = 4 nM NK0 C25 H23 N5 O2 Cc1ccc(cc1....
174 2BAJ Kd = 4 nM 1PP C20 H20 Cl2 N4 O CC(C)(C)c1....
175 3ROC - 29B C14 H10 F N3 c1cc(ccc1c....
176 5RA7 - SW7 C8 H9 N O Cc1ccc(cc1....
177 5R8Z - SN4 C7 H8 N2 O S COc1ccc(cn....
178 5R9D - N9J C8 H9 N O3 c1ccc(cc1)....
179 5R9P - SFY C11 H11 N3 O2 S c1ccnc(c1)....
180 3NWW ic50 = 7 nM 3NW C24 H34 N8 O S CCNC(=O)NC....
181 1W83 ic50 = 0.065 uM L11 C23 H25 Cl F N3 O3 c1cc(cnc1)....
182 3ZSH - 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
183 3IPH Ki = 0.0000251 mM G11 C21 H23 N3 O2 Cc1ccc(cc1....
184 5MZ3 ic50 = 0.0002 uM 8EN C24 H19 F3 N4 O2 Cc1ccc(cc1....
185 5R9W - STV C10 H13 N O4 S CCS(=O)(=O....
186 3P7B ic50 = 0.018 uM P7B C25 H28 N4 O3 S CC(C)(C)c1....
187 5RA1 - PO6 C8 H9 N O2 c1ccc(cc1)....
188 3GCQ Kd = 342 nM 1BU C29 H30 N8 O Cc1cccc(c1....
189 5RA5 - SVJ C8 H16 N2 CN1[C@@H]2....
190 5R9E - S7S C7 H13 N5 O CCCC(=O)Nc....
191 4F9Y Ki = 184 nM LM3 C21 H18 N4 CN(C)c1cc(....
192 5R92 - SO7 C14 H18 N2 O4 CN(C(=O)[C....
193 2BAL Kd = 490 nM PQA C21 H21 F N4 O2 c1cc(cc(c1....
194 3HUB Kd = 8.2 nM 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
195 4F9W Ki = 114 nM LM4 C21 H18 N4 CN(C)c1cc(....
196 3P5K ic50 = 0.076 uM P5K C24 H27 N3 O4 S2 CC(C)(C)c1....
197 2I0H ic50 = 9 nM 222 C27 H19 Cl2 F N4 O3 c1ccc2c(c1....
198 5R9F - SQP C13 H11 N O2 c1ccc(c(c1....
199 1ZYJ ic50 = 1.5 uM BI5 C19 H16 N2 O2 c1ccc(cc1)....
200 6Y7X - OFQ C11 H19 N O C1C2CC3CC1....
201 3K3I - JZJ C18 H16 Br N3 c1ccc2c(c1....
202 1WBT ic50 = 0.34 uM WBT C26 H25 F N4 O2 c1cc(cc2c1....
203 1BMK - SB5 C17 H16 F N5 c1cc(ccc1c....
204 3E92 Ki = 10 nM G6A C21 H21 N3 O2 Cc1ccc(cc1....
205 3P7A ic50 = 0.52 uM P7A C23 H27 N3 O3 S2 CC(C)(C)c1....
206 6ANL ic50 = 240 nM T75 C24 H21 N3 O S CCc1nc(c(s....
207 3NNX ic50 = 11 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
208 4EH4 - IRG C17 H16 N4 c1ccc(cc1)....
209 1KV1 Kd = 1.16 uM BMU C15 H19 Cl N4 O CC(C)(C)c1....
210 5R9U - JMM C13 H16 N2 O3 c1cc(oc1)C....
211 3KF7 ic50 = 40 nM L9G C22 H18 F2 N4 O Cc1ccc(cc1....
212 4KIN ic50 = 4.8 nM 1M8 C22 H19 Cl N2 O2 S Cc1ccc(cc1....
213 5R9N - JFS C14 H12 N2 O c1ccc2c(c1....
214 4AA4 ic50 = 9 nM QC0 C25 H25 N5 O3 Cc1ccc(cc1....
215 5RA9 - SWD C6 H3 Cl N2 S c1csc2c1nc....
216 5XYY ic50 = 9.221 uM P0F C15 H12 Cl F N4 O c1cc(cc(c1....
217 5R97 - RUY C7 H12 N4 O C1CCN(CC1)....
218 3E93 Ki = 1.4 nM 19B C30 H32 N4 O3 Cc1ccc(cc1....
219 5R9O - 54F C11 H10 N2 O c1ccnc(c1)....
220 4AAC ic50 = 6.7 nM AAV C24 H24 N6 O3 Cc1ccc(cc1....
221 4AA0 ic50 = 35 nM AA0 C30 H33 N7 O3 Cc1ccc(cc1....
222 1OZ1 ic50 = 6.5 nM FPH C18 H12 F N3 O c1cc2c(c(c....
223 5N64 - 8OH C19 H16 N4 S c1ccc(cc1)....
224 3IW8 Kd = 13.4 uM HIZ C19 H18 Cl F N4 O2 S c1ccc(cc1)....
70% Homology Family (230)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 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 5R98 - SQG C10 H7 F3 N2 O2 c1cc(ccc1N....
123 5RA8 - 2O6 C8 H5 F3 N2 O c1cc2c(cc1....
124 5R9J - LXS C15 H16 N2 O4 CCN1C(=O)C....
125 4EH2 - IRG C17 H16 N4 c1ccc(cc1)....
126 3HA8 - 5JZ C36 H38 N8 O5 CCOc1nc(nc....
127 6Y7W Kd = 57.8 uM OFW C26 H35 N5 O6 S C[C@@]1(CN....
128 3HEG Kd = 0.18 uM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
129 2ZAZ Ki = 0.4 uM GK1 C20 H15 N3 O2 S Cc1ccc(cc1....
130 5R9R - K3D C9 H17 N3 O2 CCNC(=O)N1....
131 3HP5 - I46 C14 H9 F2 N3 c1cc(ccc1c....
132 5ML5 ic50 = 10 nM 1VI C26 H25 F N4 O3 S COc1ccc(c(....
133 5R93 - SOJ C12 H12 N2 c1ccc(cc1)....
134 4DLI Kd = 2.4 uM IRG C17 H16 N4 c1ccc(cc1)....
135 3P78 ic50 = 0.11 uM P78 C24 H27 N3 O4 S2 CC(C)(C)c1....
136 5R9Y - SU7 C15 H18 N2 O c1ccc(cc1)....
137 4EH9 - IRG C17 H16 N4 c1ccc(cc1)....
138 1YWR ic50 = 32 nM LI9 C27 H29 F N6 O C[C@@H](c1....
139 3IW5 Kd = 0.839 uM DF3 C28 H24 F3 N3 O4 S c1ccc2c(c1....
140 5R9C - 7ZC C12 H16 N2 O CN(C)Cc1c[....
141 3HV3 ic50 = 900 nM R49 C30 H31 N7 O Cc1cccc(c1....
142 6HWV ic50 = 115 nM GEW C32 H28 F2 N6 O3 Cn1c(c(nc1....
143 5R8U - SLS C10 H11 N O2 c1cc2c(cc1....
144 4A9Y - AQZ C32 H37 N7 O4 Cc1ccc(cc1....
145 5R9Q - LVD C8 H10 N2 O2 c1ccc(cc1)....
146 3GCU - R48 C29 H30 N8 O Cc1ccc(cc1....
147 1OUY ic50 = 4.3 nM 094 C24 H18 Cl2 F2 N4 O S c1cc(c(c(c....
148 5R9L - SRJ C18 H25 N O2 c1ccc(cc1)....
149 3D7Z Ki = 12 nM GK5 C22 H24 N2 O2 Cc1ccc(cc1....
150 2YIS - YIS C35 H34 Cl N7 O3 S2 CC(C)(C)c1....
151 1OUK ic50 = 0.13 nM 084 C28 H29 F3 N6 C[C@@H](c1....
152 6YCW - OL8 C15 H10 N2 O4 c1cc(cc(c1....
153 3BV2 ic50 = 0.44 nM P38 C33 H32 N8 O3 Cc1ccc(cc1....
154 4R3C - GG5 C14 H10 F N3 c1cc(ccc1c....
155 4L8M ic50 = 0.001 uM F46 C33 H30 F N3 O5 c1ccc(cc1)....
156 4E6A - 0O9 C32 H65 O10 P CCCCCCCCCC....
157 1WBN ic50 = 0.35 uM L09 C20 H22 Cl N5 O2 CC(C)(C)c1....
158 6ZWR ic50 = 21.7 nM OEB C34 H39 N7 O3 c1ccc(cc1)....
159 2QD9 ic50 = 13 nM LGF C27 H24 F2 N6 O5 COc1c(cc2c....
160 3HUC Kd = 1030 nM G97 C20 H16 N6 O C=CC(=O)Nc....
161 3HL7 Ki = 0.023 uM I47 C20 H20 Cl N5 O2 c1cc(ccc1c....
162 4EHV - IRG C17 H16 N4 c1ccc(cc1)....
163 5R95 - SQ4 C10 H8 N2 O2 c1cc(ccc1N....
164 2GTN ic50 = 4 nM LIE C20 H16 F3 N5 O CC(C)n1c2c....
165 3HRB ic50 = 21 nM I39 C19 H14 F2 N2 O2 Cc1ccccc1c....
166 3BX5 ic50 = 3.5 nM 304 C17 H22 N4 O2 S CC[C@@H](C....
167 5R9V - SSY C10 H8 F3 N O2 CC(=O)c1cc....
168 3HVC ic50 = 600 nM GG5 C14 H10 F N3 c1cc(ccc1c....
169 2GFS ic50 = 0.7 uM PQB C19 H18 F N3 O4 c1cc(cc(c1....
170 5N63 - 8OW C21 H17 F N4 c1ccc(cc1)....
171 2NPQ Kd = 3.08 uM BOG C14 H28 O6 CCCCCCCCO[....
172 3IW6 Kd = 3.29 uM PP0 C23 H31 N3 O3 CCn1c(c(c(....
173 3S4Q ic50 = 4 nM NK0 C25 H23 N5 O2 Cc1ccc(cc1....
174 2BAJ Kd = 4 nM 1PP C20 H20 Cl2 N4 O CC(C)(C)c1....
175 3ROC - 29B C14 H10 F N3 c1cc(ccc1c....
176 5RA7 - SW7 C8 H9 N O Cc1ccc(cc1....
177 5R8Z - SN4 C7 H8 N2 O S COc1ccc(cn....
178 5R9D - N9J C8 H9 N O3 c1ccc(cc1)....
179 5R9P - SFY C11 H11 N3 O2 S c1ccnc(c1)....
180 3NWW ic50 = 7 nM 3NW C24 H34 N8 O S CCNC(=O)NC....
181 1W83 ic50 = 0.065 uM L11 C23 H25 Cl F N3 O3 c1cc(cnc1)....
182 3ZSH - 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
183 3IPH Ki = 0.0000251 mM G11 C21 H23 N3 O2 Cc1ccc(cc1....
184 5MZ3 ic50 = 0.0002 uM 8EN C24 H19 F3 N4 O2 Cc1ccc(cc1....
185 5R9W - STV C10 H13 N O4 S CCS(=O)(=O....
186 3P7B ic50 = 0.018 uM P7B C25 H28 N4 O3 S CC(C)(C)c1....
187 5RA1 - PO6 C8 H9 N O2 c1ccc(cc1)....
188 3GCQ Kd = 342 nM 1BU C29 H30 N8 O Cc1cccc(c1....
189 5RA5 - SVJ C8 H16 N2 CN1[C@@H]2....
190 5R9E - S7S C7 H13 N5 O CCCC(=O)Nc....
191 4F9Y Ki = 184 nM LM3 C21 H18 N4 CN(C)c1cc(....
192 5R92 - SO7 C14 H18 N2 O4 CN(C(=O)[C....
193 2BAL Kd = 490 nM PQA C21 H21 F N4 O2 c1cc(cc(c1....
194 3HUB Kd = 8.2 nM 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
195 4F9W Ki = 114 nM LM4 C21 H18 N4 CN(C)c1cc(....
196 3P5K ic50 = 0.076 uM P5K C24 H27 N3 O4 S2 CC(C)(C)c1....
197 2I0H ic50 = 9 nM 222 C27 H19 Cl2 F N4 O3 c1ccc2c(c1....
198 5R9F - SQP C13 H11 N O2 c1ccc(c(c1....
199 1ZYJ ic50 = 1.5 uM BI5 C19 H16 N2 O2 c1ccc(cc1)....
200 6Y7X - OFQ C11 H19 N O C1C2CC3CC1....
201 3K3I - JZJ C18 H16 Br N3 c1ccc2c(c1....
202 1WBT ic50 = 0.34 uM WBT C26 H25 F N4 O2 c1cc(cc2c1....
203 1BMK - SB5 C17 H16 F N5 c1cc(ccc1c....
204 3E92 Ki = 10 nM G6A C21 H21 N3 O2 Cc1ccc(cc1....
205 3P7A ic50 = 0.52 uM P7A C23 H27 N3 O3 S2 CC(C)(C)c1....
206 6ANL ic50 = 240 nM T75 C24 H21 N3 O S CCc1nc(c(s....
207 3NNX ic50 = 11 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
208 4EH4 - IRG C17 H16 N4 c1ccc(cc1)....
209 1KV1 Kd = 1.16 uM BMU C15 H19 Cl N4 O CC(C)(C)c1....
210 5R9U - JMM C13 H16 N2 O3 c1cc(oc1)C....
211 3KF7 ic50 = 40 nM L9G C22 H18 F2 N4 O Cc1ccc(cc1....
212 4KIN ic50 = 4.8 nM 1M8 C22 H19 Cl N2 O2 S Cc1ccc(cc1....
213 5R9N - JFS C14 H12 N2 O c1ccc2c(c1....
214 4AA4 ic50 = 9 nM QC0 C25 H25 N5 O3 Cc1ccc(cc1....
215 5RA9 - SWD C6 H3 Cl N2 S c1csc2c1nc....
216 5XYY ic50 = 9.221 uM P0F C15 H12 Cl F N4 O c1cc(cc(c1....
217 5R97 - RUY C7 H12 N4 O C1CCN(CC1)....
218 3E93 Ki = 1.4 nM 19B C30 H32 N4 O3 Cc1ccc(cc1....
219 5R9O - 54F C11 H10 N2 O c1ccnc(c1)....
220 4AAC ic50 = 6.7 nM AAV C24 H24 N6 O3 Cc1ccc(cc1....
221 4AA0 ic50 = 35 nM AA0 C30 H33 N7 O3 Cc1ccc(cc1....
222 1OZ1 ic50 = 6.5 nM FPH C18 H12 F N3 O c1cc2c(c(c....
223 5N64 - 8OH C19 H16 N4 S c1ccc(cc1)....
224 3IW8 Kd = 13.4 uM HIZ C19 H18 Cl F N4 O2 S c1ccc(cc1)....
225 3GC8 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
226 3GC9 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
227 4EYM - 0RX C21 H20 N4 O3 c1cc(ccc1N....
228 5EKO ic50 = 15785 nM N17 C22 H18 N4 O2 Cc1cn(cn1)....
229 4EYJ - N61 C20 H23 N5 O2 CC(C)(C)c1....
230 1CM8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
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: I45; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 I45 1 1
Ligand no: 2; Ligand: I46; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 I46 1 1
2 29B 0.6 0.967742
3 GG5 0.54386 0.967742
4 1QJ 0.477612 0.731707
5 583 0.413793 0.641026
Similar Ligands (3D)
Ligand no: 1; Ligand: I45; Similar ligands found: 1
No: Ligand Similarity coefficient
1 29A 0.9372
Ligand no: 2; Ligand: I46; Similar ligands found: 100
No: Ligand Similarity coefficient
1 TDH 0.9702
2 EVU 0.9533
3 4BH 0.9397
4 P4A 0.9390
5 YJW 0.9355
6 6G7 0.9339
7 1TM 0.9335
8 YI0 0.9300
9 90J 0.9283
10 JAK 0.9281
11 1QN 0.9275
12 KTK 0.9212
13 QC2 0.9198
14 6NM 0.9166
15 7ES 0.9150
16 T4E 0.9102
17 49K 0.9101
18 SNB 0.9085
19 6DL 0.9080
20 RC0 0.9073
21 43P 0.9063
22 S0K 0.9058
23 7EN 0.9052
24 SFY 0.9040
25 STS 0.9037
26 YKN 0.9009
27 36Z 0.8987
28 PZB 0.8984
29 580 0.8984
30 BZ8 0.8976
31 25O 0.8974
32 6QM 0.8955
33 27N 0.8926
34 BAW 0.8924
35 TQL 0.8922
36 EVO 0.8916
37 YTZ 0.8906
38 YI5 0.8904
39 COX 0.8902
40 EHR 0.8900
41 27A 0.8881
42 0D1 0.8876
43 77X 0.8874
44 OA5 0.8871
45 EYM 0.8867
46 C9B 0.8864
47 RME 0.8861
48 08D 0.8858
49 6HM 0.8857
50 J6H 0.8856
51 EYA 0.8853
52 5G2 0.8837
53 2N0 0.8815
54 7ML 0.8807
55 CUT 0.8807
56 HKK 0.8806
57 32V 0.8806
58 KFN 0.8800
59 2LX 0.8784
60 GNR 0.8782
61 PY1 0.8773
62 TQU 0.8773
63 N8Q 0.8758
64 50R 0.8750
65 GDK 0.8750
66 2T4 0.8743
67 6WT 0.8739
68 O2Q 0.8732
69 EY7 0.8730
70 CT5 0.8725
71 36I 0.8717
72 XEZ 0.8712
73 ELH 0.8698
74 8G6 0.8695
75 ZY5 0.8688
76 7M2 0.8678
77 P3Z 0.8675
78 3RH 0.8667
79 362 0.8666
80 VKE 0.8660
81 0JP 0.8655
82 TWB 0.8653
83 1BJ 0.8637
84 5M8 0.8633
85 949 0.8627
86 74Z 0.8622
87 5V5 0.8620
88 H3W 0.8616
89 96R 0.8616
90 TCW 0.8608
91 MEX 0.8604
92 4UB 0.8587
93 1ZQ 0.8580
94 QZ8 0.8575
95 KDN 0.8567
96 6KN 0.8558
97 AE5 0.8554
98 EH6 0.8535
99 XMS 0.8526
100 XZ8 0.8514
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: 16
This union binding pocket(no: 1) in the query (biounit: 1ouk.bio1) has 112 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 6PNX ACP 35.1852
8 2A19 ANP 35.2113
9 6A1G 9OL 36.1111
10 6A1G 9OL 36.1111
11 2WEL K88 40.367
12 6FYL 3NG 42.4242
13 6P5S 3NG 42.623
14 3ZRM ZRM 44.8087
15 4NM5 ADP 45.3581
16 6FYV 3NG 45.4006
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