Receptor
PDB id Resolution Class Description Source Keywords
1kv1 2.5 Å EC: 2.7.11.24 P38 MAP KINASE IN COMPLEX WITH INHIBITOR 1 HOMO SAPIENS PROTEIN-INHIBITOR COMPLEX TRANSFERASE
Ref.: INHIBITION OF P38 MAP KINASE BY UTILIZING A NOVEL ALLOSTERIC BINDING SITE. NAT.STRUCT.BIOL. V. 9 268 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BMU A:391;
Valid;
none;
Kd = 1.16 uM
306.791 C15 H19 Cl N4 O CC(C)...
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 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 15 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 CS(=O)c1cc....
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 CC(C(C)(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 CC(c1ccccc....
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 CC(c1ccccc....
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 CS(=O)c1cc....
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 CC(C(C)(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 CCC(C)Nc1n....
70 1A9U - SB2 C21 H16 F N3 O S CS(=O)c1cc....
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 CCCCCCCCOC....
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(ccc1C....
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 CC1CN(C(CN....
88 3IPH Ki = 0.0000251 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 CC1CN(C(CN....
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 CS(=O)c1cc....
124 3D83 Ki = 4.4 nM GK6 C28 H30 N4 O3 Cc1ccc(cc1....
125 1YW2 ic50 = 141 nM PGJ C22 H18 F N3 O5 CCOCN1C(=C....
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 CS(=O)c1cc....
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)....
70% Homology Family (142)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 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 CS(=O)c1cc....
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 CC(C(C)(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 CC(c1ccccc....
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 CC(c1ccccc....
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 CS(=O)c1cc....
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 CC(C(C)(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 CCC(C)Nc1n....
70 1A9U - SB2 C21 H16 F N3 O S CS(=O)c1cc....
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 CCCCCCCCOC....
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(ccc1C....
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 CC1CN(C(CN....
88 3IPH Ki = 0.0000251 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 CC1CN(C(CN....
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 CS(=O)c1cc....
124 3D83 Ki = 4.4 nM GK6 C28 H30 N4 O3 Cc1ccc(cc1....
125 1YW2 ic50 = 141 nM PGJ C22 H18 F N3 O5 CCOCN1C(=C....
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 CS(=O)c1cc....
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)....
138 3GC8 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
139 3GC9 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
140 1CM8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
141 4EYM - 0RX C21 H20 N4 O3 c1cc(ccc1N....
142 4EYJ - N61 C20 H23 N5 O2 CC(C)(C)c1....
50% Homology Family (193)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2OJJ Ki = 0.002 uM 82A C22 H17 Cl2 F N4 O2 c1cc(cc(c1....
2 4O6E ic50 = 1 nM 2SH C21 H25 Cl F N5 O3 c1cc(c(cc1....
3 4QTA Kd = 0.013 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
4 2OJG Ki = 2.3 uM 19A C16 H16 N4 O CN(C)C(=O)....
5 4QYY Kd = 0.05 uM 3G7 C25 H29 Cl N4 O4 CC(=O)c1cc....
6 4I5H Ki < 2 nM G17 C26 H21 F3 N4 O Cc1ccc(cc1....
7 4QTE Kd = 0.084 uM 390 C24 H20 Cl2 F N5 O2 Cc1cnc(nc1....
8 3QYW - 6PB C11 H8 Br N5 c1cc(cc(c1....
9 3ERK ic50 = 18 uM SB4 C18 H19 F N6 c1cc(ccc1c....
10 2Z7L - S91 C20 H19 N5 O3 Cc1cccc(c1....
11 1TVO Ki = 0.14 uM FRZ C18 H13 N7 c1ccc(cc1)....
12 1WZY ic50 = 0.56 uM F29 C21 H17 N7 C=CCn1c2c(....
13 4N4S - 2H1 C25 H24 N6 O Cc1cc(cc2c....
14 3SA0 - NRA C13 H8 O6 c1c(cc2c(c....
15 4ERK ic50 = 27 uM OLO C15 H18 N6 O Cn1cnc2c1n....
16 3I5Z Ki = 2 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
17 4N0S - DHC C9 H8 O4 c1cc(c(cc1....
18 3I60 Ki < 2 nM E86 C24 H22 Cl N5 O2 Cc1cnc(nc1....
19 1PME Ki = 0.76 nM SB2 C21 H16 F N3 O S CS(=O)c1cc....
20 3QYZ - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
21 3KVX ic50 = 0.148 uM FMY C26 H27 F N8 O2 c1cc(ccc1N....
22 4H39 Kd = 0.8 uM PRO LYS ARG PRO THR THR LEU ASN LEU PHE n/a n/a
23 4AWI ic50 = 1 uM AQ2 C21 H25 N3 O4 S2 CC(C)c1cc2....
24 3DA6 - BZ9 C28 H23 N7 O Cc1cc(c2cc....
25 2O0U ic50 = 3.2 uM C0M C27 H28 N4 O2 S c1ccc2c(c1....
26 2R9S ic50 = 0.15 uM 255 C24 H24 N4 O2 S CC(C)(C)NS....
27 2P33 ic50 = 57 nM J07 C20 H23 Cl N6 O CCNC(=O)N1....
28 2ZDU - 446 C28 H23 Br N2 O6 COC(=O)C1=....
29 2B1P ic50 = 3 nM AIZ C26 H26 Cl N5 O3 CN(C)CCCC(....
30 2OK1 Ki = 0.55 uM 33A C21 H17 Cl N4 O c1ccc(cc1)....
31 3RTP ic50 = 7 nM 34I C18 H14 N6 O2 S c1ccc2c(c1....
32 3PZE - CFK C12 H11 N3 O2 S c1ccc(cc1)....
33 3OXI ic50 = 2.2 uM SYY C12 H11 N O3 S2 COC(=O)c1c....
34 3OY1 ic50 = 0.016 uM 589 C28 H31 N5 O2 c1ccc2cc(c....
35 4WHZ ic50 < 1 nM 3NL C24 H23 Cl N8 O2 c1ccc(c(c1....
36 2ZDT - 46C C26 H20 Cl N O4 CCC(=O)C1=....
37 3ELJ - GS7 C22 H21 F N6 O4 S COc1cc(ccc....
38 3FI2 ic50 = 0.025 uM JK1 C26 H25 N5 O5 COc1cc(cc(....
39 4L7F ic50 = 160 nM 1V5 C26 H26 F N5 O2 c1cc(ccc1C....
40 3G90 Ki = 0.44 uM J72 C17 H12 F2 N2 O4 c1cc2c(cc1....
41 2WAJ ic50 = 0.398 uM SNB C16 H13 Br Cl N O COc1cc2c(c....
42 4QTD ic50 = 1080 nM 38Z C33 H33 N9 O2 c1cnc(nc1)....
43 1JNK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
44 1PMV ic50 = 150 nM 537 C14 H8 N2 O c1ccc2c(c1....
45 3G9L Ki = 0.74 uM J67 C25 H19 F N2 O4 c1ccc(cc1)....
46 3GI3 Kd < 1.8 nM B10 C33 H39 N5 O5 S CC(C)(C)c1....
47 3K3J - I46 C14 H9 F2 N3 c1cc(ccc1c....
48 3HEC ic50 = 70 uM STI C29 H31 N7 O Cc1ccc(cc1....
49 1IAN - D13 C21 H16 I N3 O S CS(=O)c1cc....
50 3FC1 - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
51 3RIN ic50 = 1.3 nM I2O C23 H24 N2 O2 Cc1ccc(cc1....
52 3MVM ic50 = 13 nM 39P C22 H23 N7 O3 CCCNC(=O)c....
53 3NNU ic50 = 48 nM EDB C22 H17 Cl2 N5 O2 S c1cc(cc(c1....
54 1W7H ic50 = 1 mM 3IP C12 H12 N2 O c1ccc(cc1)....
55 4FA2 - SB0 C20 H21 F N4 O2 COc1nccc(n....
56 3U8W ic50 = 1 nM 09J C24 H21 Cl F N5 O2 CCN1C(=O)C....
57 1WBS ic50 = 0.63 uM LI2 C26 H25 F N4 O2 c1cc2c(cc1....
58 2GHM - LIC C24 H28 Cl N5 O3 CC(C(C)(C)....
59 4E6C Kd ~ 15 uM 0O8 C25 H53 N O4 P CCCCCCCCCC....
60 1W84 ic50 = 35 uM L12 C15 H14 N2 c1ccc2c(c1....
61 4EH5 - IRG C17 H16 N4 c1ccc(cc1)....
62 2BAK Kd = 37 nM AQZ C32 H37 N7 O4 Cc1ccc(cc1....
63 3HV6 ic50 = 5500 nM R39 C27 H35 N5 O3 Cc1ccc(cc1....
64 1WBV ic50 = 162 uM LI3 C19 H18 F N3 O2 c1cc2c(cc[....
65 4EH2 - IRG C17 H16 N4 c1ccc(cc1)....
66 3HP2 - P36 C19 H16 Br N O2 c1ccc(cc1)....
67 3HA8 - 5JZ C36 H38 N8 O5 CCOc1nc(nc....
68 3HEG ic50 = 0.057 uM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
69 2ZAZ Ki = 0.4 uM GK1 C20 H15 N3 O2 S Cc1ccc(cc1....
70 1WBO ic50 = 1 mM 2CH C6 H5 Cl O c1ccc(c(c1....
71 4KIQ ic50 = 23 nM 1RA C23 H23 N3 O4 CCOC(=O)n1....
72 3HP5 - I46 C14 H9 F2 N3 c1cc(ccc1c....
73 4DLI Kd = 2.4 uM IRG C17 H16 N4 c1ccc(cc1)....
74 3P78 ic50 = 0.11 uM P78 C24 H27 N3 O4 S2 CC(C)(C)c1....
75 4EH9 - IRG C17 H16 N4 c1ccc(cc1)....
76 1YWR ic50 = 32 nM LI9 C27 H29 F N6 O CC(c1ccccc....
77 3IW5 Kd = 0.839 uM DF3 C28 H24 F3 N3 O4 S c1ccc2c(c1....
78 3GC7 ic50 = 0.4 nM B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
79 4EH6 - IRG C17 H16 N4 c1ccc(cc1)....
80 3HV3 ic50 = 900 nM R49 C30 H31 N7 O Cc1cccc(c1....
81 2ZB0 Ki = 0.24 uM GK3 C24 H18 N4 O2 Cc1ccc(cc1....
82 4A9Y - RNY C32 H37 N7 O4 Cc1ccc(cc1....
83 2GTM ic50 = 542 nM LID C19 H15 Cl F2 N6 CCn1c2c(cn....
84 3GCU - R48 C29 H30 N8 O Cc1ccc(cc1....
85 2YIX Kd = 3.3 nM YIX C19 H23 N5 O S CCNC(=O)NC....
86 1OUY ic50 = 4.3 nM 094 C24 H18 Cl2 F2 N4 O S c1cc(c(c(c....
87 3D7Z Ki = 12 nM GK5 C22 H24 N2 O2 Cc1ccc(cc1....
88 3OCG ic50 = 3 nM OCG C21 H18 N6 O3 Cc1ccc(cc1....
89 1BL7 - SB4 C18 H19 F N6 c1cc(ccc1c....
90 2YIS - YIS C35 H34 Cl N7 O3 S2 CC(C)(C)c1....
91 1OUK ic50 = 0.13 nM 084 C28 H29 F3 N6 CC(c1ccccc....
92 3BV2 Ki = 0.44 nM P38 C33 H32 N8 O3 Cc1ccc(cc1....
93 3P7C ic50 = 0.022 uM P7C C25 H33 Cl2 N5 O3 S CC(C)(C)c1....
94 4L8M ic50 = 0.001 uM F46 C33 H30 F N3 O5 c1ccc(cc1)....
95 4E6A - 0O9 C32 H65 O10 P CCCCCCCCCC....
96 1WBN ic50 = 0.35 uM L09 C20 H22 Cl N5 O2 CC(C)(C)c1....
97 4KIP ic50 = 7 nM 1R9 C21 H18 Cl N3 O2 S Cc1ccc(cc1....
98 2EWA - SB2 C21 H16 F N3 O S CS(=O)c1cc....
99 2QD9 ic50 = 13 nM LGF C27 H24 F2 N6 O5 COC1=NC2=N....
100 3HUC Kd = 1030 nM G97 C20 H16 N6 O C=CC(=O)Nc....
101 2GHL - LIB C23 H26 Cl N5 O3 CC(C(C)(C)....
102 1ZZ2 ic50 = 6 uM B11 C24 H26 F N3 O4 S c1ccc(c(c1....
103 3HL7 Ki = 0.023 uM I47 C20 H20 Cl N5 O2 c1cc(ccc1c....
104 4EHV - IRG C17 H16 N4 c1ccc(cc1)....
105 3ZSI - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
106 2YIW - YIW C30 H33 N7 O S CC(C)c1nnc....
107 2GTN ic50 = 4 nM LIE C20 H16 F3 N5 O CC(C)n1c2c....
108 3HRB ic50 = 21 nM I39 C19 H14 F2 N2 O2 Cc1ccccc1c....
109 3BX5 ic50 = 1.5 nM 304 C17 H22 N4 O2 S CCC(C)Nc1n....
110 1A9U - SB2 C21 H16 F N3 O S CS(=O)c1cc....
111 3HVC ic50 = 600 nM GG5 C14 H10 F N3 c1cc(ccc1c....
112 2GFS ic50 = 0.7 uM PQB C19 H18 F N3 O4 c1cc(cc(c1....
113 1M7Q ic50 = 2.6 nM DQO C24 H20 Cl2 F2 N4 O c1cc(c(c(c....
114 2NPQ Kd = 3.08 uM BOG C14 H28 O6 CCCCCCCCOC....
115 3IW6 Kd = 3.29 uM PP0 C23 H31 N3 O3 CCn1c(c(c(....
116 3S4Q ic50 = 4 nM NK0 C25 H23 N5 O2 Cc1ccc(cc1....
117 2BAJ Kd = 4 nM 1PP C20 H20 Cl2 N4 O CC(C)(C)c1....
118 4EH7 - IRG C17 H16 N4 c1ccc(cc1)....
119 1YQJ ic50 = 7.3 nM 6NP C30 H27 N5 c1ccc(cc1)....
120 4EH3 - NAR C15 H12 O5 c1cc(ccc1C....
121 3ROC - 29B C14 H10 F N3 c1cc(ccc1c....
122 4AA5 ic50 = 6.7 nM NQB C24 H27 N5 O2 Cc1ccc(cc1....
123 1OVE ic50 = 0.74 nM 358 C26 H22 Cl2 F2 N2 O c1cc(c(c(c....
124 3UVP ic50 = 0.035 uM 048 C24 H21 F N2 O2 c1ccc(cc1)....
125 3NWW ic50 = 7 nM 3NW C24 H34 N8 O S CCNC(=O)NC....
126 1W83 ic50 = 0.065 uM L11 C23 H25 Cl F N3 O3 c1cc(cnc1)....
127 3ZSH - 469 C27 H30 Cl F N4 O3 CC1CN(C(CN....
128 3IPH Ki = 0.0000251 mM G11 C21 H23 N3 O2 Cc1ccc(cc1....
129 3P7B ic50 = 0.018 uM P7B C25 H28 N4 O3 S CC(C)(C)c1....
130 3NNV ic50 = 27 nM 437 C25 H26 N4 O2 CC(C)(C)c1....
131 3GCQ Kd = 342 nM 1BU C29 H30 N8 O Cc1cccc(c1....
132 3CTQ ic50 = 40 nM 337 C30 H34 N6 O5 S Cc1ccc(cc1....
133 4F9Y Ki = 184 nM LM3 C21 H18 N4 CN(C)c1cc(....
134 3IW7 - IPK C26 H26 N4 O S c1ccc(cc1)....
135 3ITZ ic50 = 1.4 nM P66 C21 H15 Cl F2 N6 O c1cc(c(c(c....
136 2ZB1 Ki = 0.48 uM GK4 C21 H21 N3 O2 Cc1ccc(cc1....
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 CC1CN(C(CN....
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 3HV5 ic50 = 150 nM R24 C30 H29 N7 O3 Cc1ccc(cc1....
142 1WBW ic50 = 44 uM LI4 C16 H14 N2 O c1ccc2c(c1....
143 2I0H ic50 = 9 nM 222 C27 H19 Cl2 F N4 O3 c1ccc2c(c1....
144 3P79 ic50 = 2.3 uM P79 C24 H29 N5 O4 S CC(C)(C)c1....
145 3HV7 ic50 = 90 nM 1AU C24 H25 N5 O CC(C)(C)c1....
146 1ZYJ ic50 = 1.5 uM BI5 C19 H16 N2 O2 c1ccc(cc1)....
147 3K3I - JZJ C18 H16 Br N3 c1ccc2c(c1....
148 1WBT ic50 = 0.34 uM WBT C26 H25 F N4 O2 c1cc(cc2c1....
149 1BMK - SB5 C17 H16 F N5 c1cc(ccc1c....
150 3E92 Ki = 10 nM G6A C21 H21 N3 O2 Cc1ccc(cc1....
151 3P7A ic50 = 0.52 uM P7A C23 H27 N3 O3 S2 CC(C)(C)c1....
152 3GFE ic50 = 3.2 nM P37 C24 H21 F2 N5 O2 Cc1ccc(cc1....
153 3ZYA - 2A8 C21 H18 N2 O c1ccc2c(c1....
154 2RG5 ic50 = 3.1 nM 279 C19 H22 N6 O3 CCNC(=O)c1....
155 3NNX ic50 = 11 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
156 3L8X ic50 = 10 nM N4D C20 H18 N6 O Cc1ccc(cc1....
157 4EH4 - IRG C17 H16 N4 c1ccc(cc1)....
158 1KV1 Kd = 1.16 uM BMU C15 H19 Cl N4 O CC(C)(C)c1....
159 3KF7 ic50 = 40 nM L9G C22 H18 F2 N4 O Cc1ccc(cc1....
160 4KIN ic50 = 4.8 nM 1M8 C22 H19 Cl N2 O2 S Cc1ccc(cc1....
161 3GCS Kd = 56 nM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
162 4AA4 ic50 = 9 nM QC0 C25 H25 N5 O3 Cc1ccc(cc1....
163 3ZS5 - SB2 C21 H16 F N3 O S CS(=O)c1cc....
164 3D83 Ki = 4.4 nM GK6 C28 H30 N4 O3 Cc1ccc(cc1....
165 1YW2 ic50 = 141 nM PGJ C22 H18 F N3 O5 CCOCN1C(=C....
166 1W82 ic50 = 196 nM L10 C20 H21 Cl N4 O CC(C)(C)C1....
167 3ZSG - T75 C24 H21 N3 O S CCc1nc(c(s....
168 4EH8 - IRG C17 H16 N4 c1ccc(cc1)....
169 3GCP Kd = 15 nM SB2 C21 H16 F N3 O S CS(=O)c1cc....
170 3E93 Ki = 1.4 nM 19B C30 H32 N4 O3 Cc1ccc(cc1....
171 4AAC ic50 = 16 nM AAV C24 H24 N6 O3 Cc1ccc(cc1....
172 3HLL Ki = 0.0058 uM I45 C22 H19 Br F2 N2 O3 Cc1ccc(cc1....
173 1ZZL ic50 = 5 nM TZY C18 H15 F N4 O CC(C)c1nnc....
174 4AA0 ic50 = 35 nM AA0 C30 H33 N7 O3 Cc1ccc(cc1....
175 2RG6 ic50 = 2.2 nM 287 C25 H26 N6 O3 Cc1ccc(cc1....
176 1OZ1 ic50 = 6.5 nM FPH C18 H12 F N3 O c1cc2c(c(c....
177 3IW8 Kd = 13.4 uM HIZ C19 H18 Cl F N4 O2 S c1ccc(cc1)....
178 3TTI ic50 = 0.006 uM KBI C21 H23 F3 N6 O2 c1c(cc(c(c....
179 3TTJ ic50 = 0.21 uM JBI C23 H23 F N6 O COc1ccc(cc....
180 3FI3 ic50 = 12 nM JK2 C29 H25 F N4 O4 COc1cc(cc(....
181 4H3B Kd = 17.2 uM VAL VAL ARG PRO GLY SER LEU ASP LEU PRO n/a n/a
182 3GC8 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
183 3GC9 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
184 2O2U ic50 = 4 uM 738 C16 H13 F N2 O S c1ccc(c(c1....
185 2F9G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
186 2B9F - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
187 1CM8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
188 4QTB Kd = 0.084 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
189 2ZOQ ic50 = 0.9 uM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
190 4EYM - 0RX C21 H20 N4 O3 c1cc(ccc1N....
191 4EYJ - N61 C20 H23 N5 O2 CC(C)(C)c1....
192 3E7O ic50 = 120 nM 35F C20 H14 N6 O2 c1cc(cc(c1....
193 3NPC - B96 C31 H37 N5 O3 Cc1ccc(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BMU; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 BMU 1 1
2 N61 0.621212 0.803279
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OUK; Ligand: 084; Similar sites found: 386
This union binding pocket(no: 1) in the query (biounit: 1ouk.bio1) has 89 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 4IZY 1J2 0.000000008002 0.75389
2 2A19 ANP 0.0000002931 0.72466
3 3C1X CKK 0.00000002757 0.71906
4 3RGF BAX 0.00000001704 0.71445
5 1O9U ADZ 0.000002383 0.71059
6 3BRB ADP 0.000001161 0.70016
7 2Y6O 1N1 0.00000007013 0.699
8 3A7H ATP 0.0000002848 0.69862
9 3A7H ATP 0.0000002848 0.69862
10 4BCQ TJF 0.000001349 0.69641
11 4CQE CQE 0.00000006248 0.69432
12 3UYT 0CK 0.0000001744 0.69396
13 4KBA 1QM 0.0000007294 0.69334
14 3UZP 0CK 0.0000002684 0.69199
15 4CKR DI1 0.00000002685 0.6915
16 3UZP 0CK 0.0000002039 0.69048
17 3UZP 0CK 0.0000002039 0.69048
18 4P5Z Q7M 0.000000001665 0.6903
19 3UYT 0CK 0.0000002802 0.68341
20 3IGO ANP 0.0000001502 0.68264
21 4F1M ACP 0.0000008107 0.68241
22 3DAK ANP 0.000000846 0.6814
23 4X2K 3WO 0.0000008619 0.68096
24 4X2J 3WN 0.0000008619 0.68096
25 4CQE CQE 0.0000002138 0.67505
26 4KBA 1QM 0.0000006616 0.67154
27 4KBA 1QM 0.000001014 0.66931
28 3HMO STU 0.000001071 0.66803
29 2WU6 DKI 0.0000002316 0.66664
30 4CFU 2WC 0.000002511 0.66363
31 4KBA 1QM 0.0000009975 0.66224
32 4KBA 1QM 0.0000009975 0.66224
33 3A7H ATP 0.000008766 0.6621
34 4BCQ TJF 0.000003817 0.66169
35 4F9A ADP 0.000001476 0.66064
36 4F99 ADP 0.000001481 0.66056
37 4NFN 2KC 0.000001586 0.65897
38 3VHE 42Q 0.00000005613 0.65882
39 3BRB ADP 0.000006079 0.65866
40 4EQC XR1 0.00000002366 0.65862
41 4BKJ STI 0.0000004743 0.65794
42 4PMM 31V 0.0000004857 0.65743
43 3UYT 0CK 0.000001083 0.65334
44 2WQN ADP 0.000004105 0.65183
45 4KS7 X4Z 0.0000005369 0.64888
46 4OA2 ADP 0.000001436 0.64706
47 4CFU 2WC 0.00000398 0.64494
48 4OAC ADP 0.000002673 0.6399
49 4F9A ADP 0.000003707 0.63937
50 3BQC EMO 0.000001176 0.63843
51 4BKJ STI 0.0000007063 0.63704
52 3ALN ANP 0.00000423 0.63632
53 3UYT 0CK 0.000002439 0.63527
54 4CCU AWF 0.000004522 0.63478
55 4BCN T9N 0.000008414 0.63459
56 4CNH 3U9 0.00001182 0.63397
57 3SXS PP2 0.000001953 0.63372
58 4F1O ACP 0.000009147 0.63259
59 2B9J ADP 0.000005263 0.63128
60 2OIC STU 0.000007501 0.63003
61 2OIC STU 0.00001046 0.62937
62 1XKK FMM 0.00000004128 0.6287
63 2JLD AG1 0.0000002737 0.62831
64 4BCN T9N 0.000008296 0.62765
65 2VAG V25 0.000004696 0.62714
66 2JLD AG1 0.0000001717 0.62698
67 1Y57 MPZ 0.000001746 0.62397
68 4C58 824 0.000007703 0.62248
69 2OIC STU 0.000014 0.62236
70 2OIC STU 0.00001486 0.62092
71 2Z7R STU 0.000002774 0.61999
72 2OID ANP 0.00001172 0.61952
73 3U6H 03X 0.00000009182 0.61924
74 3PP0 03Q 0.000002186 0.61922
75 2QU6 857 0.000001391 0.61738
76 2JLD AG1 0.0000002215 0.61736
77 4PNI KQQ 0.0000006383 0.61706
78 4CLJ 5P8 0.000009786 0.61696
79 4AG8 AXI 0.0000003058 0.61618
80 3PP0 03Q 0.000001208 0.61485
81 4AT4 T6E 0.000005536 0.61095
82 2PVF ACP 0.00001313 0.61017
83 1U5R ATP 0.00001317 0.6101
84 1U5R ATP 0.00001317 0.6101
85 4DEH 0JK 0.00002495 0.60848
86 2QU6 857 0.000003638 0.60846
87 2OID ANP 0.00001099 0.60787
88 3VRY B43 0.000001335 0.60764
89 4F1T H52 0.00005632 0.60729
90 1OPK P16 0.000005428 0.60557
91 2OID ANP 0.00001044 0.60291
92 4FL3 ANP 0.000006568 0.60147
93 1VJY 460 0.000002381 0.60118
94 4C4F 7CE 0.000009335 0.59953
95 3C0I 3AM 0.00000842 0.59614
96 4E4N 0NL 0.00001467 0.59535
97 4RLL E91 0.0001068 0.59534
98 4E4N 0NL 0.00001942 0.59497
99 3VRY B43 0.000004264 0.59447
100 4OH4 ANP 0.00001604 0.59337
101 2P2I 608 0.000005923 0.59284
102 4E6Q 0NV 0.00001657 0.59264
103 3DAK ANP 0.00002175 0.59241
104 3DAK ANP 0.00002175 0.59241
105 3GQI ACP 0.00002193 0.59222
106 2OID ANP 0.00002891 0.59195
107 4IVD 15T 0.00001332 0.59177
108 3LXN MI1 0.00001353 0.59142
109 4CD0 AWJ 0.00001087 0.59066
110 2NRY STU 0.00003166 0.58985
111 2ZV2 609 0.00007511 0.5886
112 4IVD 15T 0.00001547 0.58849
113 4AOI 4K0 0.00004428 0.58822
114 4DCE 0JF 0.00001573 0.58813
115 3AT4 CCK 0.000009633 0.58788
116 1U59 STU 0.00002952 0.58549
117 2P2I 608 0.000008835 0.58454
118 4AT3 LTI 0.00004022 0.58433
119 4E6Q 0NV 0.00001921 0.58376
120 4JDI ANP 0.00001993 0.58296
121 4DCE 0JF 0.00001594 0.58243
122 4LRJ ANP 0.00004438 0.58206
123 4X0M 3WA 0.0001699 0.58156
124 2NRY STU 0.00004542 0.58152
125 4OH4 ANP 0.00003922 0.57905
126 4GRB 0XG 0.0001191 0.57729
127 4FOB 0US 0.00001665 0.57633
128 3ALN ANP 0.00002788 0.57562
129 3EYG MI1 0.00003582 0.57549
130 4FG8 ATP 0.00002906 0.57472
131 1U5R ATP 0.0000486 0.57419
132 3KMW ATP 0.00006482 0.57331
133 4CNH 3U9 0.00005069 0.57323
134 2NRY STU 0.0000844 0.57304
135 3GNI ATP 0.00003137 0.57304
136 2BPM 529 0.00000004296 0.57297
137 2F2U M77 0.0001422 0.57294
138 4PMT 31Y 0.0000423 0.57179
139 2NRY STU 0.00007024 0.57145
140 4I6H 1C8 0.00005495 0.57141
141 3ALN ANP 0.000173 0.56814
142 2RIO ADP 0.00008181 0.56793
143 2G30 ALA ALA PHE 0.00009524 0.56746
144 3SLS ANP 0.00003238 0.5672
145 4LRJ ANP 0.00009193 0.56524
146 1V0O INR 0.00005738 0.56501
147 4G31 0WH 0.00007451 0.56451
148 4MWH ATP 0.00004839 0.56357
149 4MWH ATP 0.00004839 0.56357
150 2PZI AXX 0.0001628 0.56343
151 2R5T ANP 0.00003861 0.56342
152 2R5T ANP 0.00003861 0.56342
153 3GGF GVD 0.0001648 0.56312
154 1V0O INR 0.00008276 0.56213
155 3SLS ANP 0.00004526 0.56001
156 2BPM 529 0.0000001669 0.55929
157 4IDT T28 0.0001191 0.55926
158 2J51 DKI 0.0001269 0.5578
159 4GW8 3RA 0.0002751 0.55675
160 2PVN P63 0.00001463 0.55587
161 4N70 2HX 0.0002246 0.55568
162 4E1Z 0MX 0.00004522 0.55521
163 4IVC 1J6 0.0000894 0.55514
164 4KWP EXX 0.0005386 0.5539
165 4AUA 4AU 0.0005402 0.5525
166 3HZT J60 0.0003316 0.55217
167 3I0O ADP 0.0003368 0.55178
168 3I0O ADP 0.0003368 0.55178
169 2PZI AXX 0.0002712 0.55116
170 2R5T ANP 0.00005642 0.55054
171 3JPV 1DR 0.0006272 0.54867
172 2VZ6 FEF 0.0003922 0.54805
173 1XR1 ANP 0.0001231 0.54804
174 2F2U M77 0.0003943 0.54792
175 4IVC 1J6 0.0001247 0.54774
176 4ITH RCM 0.000197 0.54765
177 2PUL ACP 0.0002179 0.54532
178 2PUL ACP 0.0002179 0.54532
179 4JR7 GNP 0.0002846 0.54442
180 2VZ6 FEF 0.0003608 0.5443
181 3GGF GVD 0.0002948 0.5436
182 3GGF GVD 0.0002948 0.5436
183 4AU8 Z3R 0.0004726 0.54347
184 3LXK MI1 0.00003493 0.54291
185 3LKM AMP 0.0001632 0.54175
186 4FG8 ATP 0.0001081 0.5413
187 1TQP ATP 0.00007156 0.54106
188 3TDV GDP 0.0002168 0.54031
189 3PVW QRX 0.00005027 0.53977
190 1IA9 ANP 0.0001787 0.53973
191 4K77 1Q4 0.0006979 0.53971
192 4K77 1Q4 0.0005611 0.53926
193 4ITH RCM 0.0002844 0.53917
194 3OWK 18E 0.0009089 0.53912
195 3RE4 TO1 0.0002887 0.53882
196 4FOC 0UU 0.0002971 0.53815
197 3TDV GDP 0.0002397 0.53803
198 4Q5H ANP 0.000251 0.53699
199 3OWL 19E 0.0008462 0.53566
200 4AU8 Z3R 0.0006685 0.53496
201 4AU8 Z3R 0.0006685 0.53496
202 3FHR P4O 0.0002356 0.53359
203 1AUX AGS 0.0002976 0.53313
204 4IVB 1J5 0.0004994 0.53118
205 1Y8E SVR 0.001592 0.52972
206 4NW6 2NS 0.00003117 0.52966
207 3MVH WFE 0.00001819 0.52892
208 4N6Z 2HW 0.0007436 0.52692
209 3RE4 TO1 0.000932 0.52681
210 3PDT ADP 0.0006069 0.52659
211 4EHZ JAK 0.0008406 0.52398
212 3ORK AGS 0.0001392 0.52317
213 2QLU ADE 0.001254 0.52153
214 4IVB 1J5 0.0006226 0.52107
215 4EHZ JAK 0.0009703 0.52053
216 3BZ3 YAM 0.000001418 0.51848
217 3IDB ANP 0.0002612 0.51816
218 4EHZ JAK 0.001106 0.51737
219 3E8N VRA 0.000009134 0.51526
220 3E8N ATP 0.000009134 0.51526
221 3E8N VRA 0.000009134 0.51526
222 3E8N ATP 0.000009134 0.51526
223 4EHZ JAK 0.001597 0.50855
224 2XG5 EC2 0.002137 0.50765
225 2XG5 EC5 0.002137 0.50765
226 4MBI 26K 0.002091 0.50697
227 2GU8 796 0.000004343 0.5021
228 4GYI ADP 0.002432 0.49844
229 4E93 GUI 0.000209 0.49405
230 3E5A VX6 0.0007032 0.49003
231 2PYW ADP 0.00147 0.48894
232 3KYG 5GP 5GP 0.00252 0.48876
233 3PNA CMP 0.005629 0.48731
234 3PNA CMP 0.005629 0.48731
235 3PNA CMP 0.006204 0.48486
236 2VWA PTY 0.00633 0.48459
237 1M2Z BOG 0.01424 0.48279
238 1PK8 ATP 0.001041 0.482
239 1W2D ADP 0.005796 0.48191
240 1W2D ADP 0.006236 0.48011
241 3E7S AT2 0.01227 0.47924
242 1PK8 ATP 0.001205 0.479
243 1GT4 UNA 0.00394 0.47843
244 3ZJX BOG 0.01057 0.4781
245 4IAW LIZ 0.008632 0.47655
246 3VPB ADP 0.001449 0.47524
247 3H0L ADP 0.009169 0.47503
248 3H0L ADP 0.009178 0.47501
249 3KYF 5GP 5GP 0.007696 0.47493
250 3H0L ADP 0.009878 0.47315
251 3T4L ZEA 0.004397 0.47206
252 3SHR CMP 0.008707 0.47189
253 3SHR CMP 0.008707 0.47189
254 3VPC ADP 0.002958 0.47018
255 1I7L ATP 0.002427 0.4678
256 1I7L ATP 0.002427 0.4678
257 4BG4 ADP 0.005517 0.46691
258 3H0L ADP 0.01169 0.46462
259 3H0L ADP 0.01202 0.46394
260 2GC0 PAN 0.006312 0.46385
261 3H0L ADP 0.01237 0.46324
262 3ZJX BOG 0.01938 0.46231
263 3ZJX BOG 0.01943 0.46224
264 3SG8 TOY 0.001573 0.46165
265 3SG8 TOY 0.001573 0.46165
266 1A5Z FBP 0.02352 0.46149
267 3H0L ADP 0.01334 0.46136
268 3H0L ADP 0.01336 0.46134
269 3ZJX BOG 0.02009 0.46132
270 3G58 988 0.01349 0.46109
271 1OBD ATP 0.01153 0.46094
272 2VQD AP2 0.005354 0.46065
273 3NOJ PYR 0.02368 0.45976
274 3NOJ PYR 0.02368 0.45976
275 1CKM GTP 0.01686 0.45966
276 1CKM GTP 0.01686 0.45966
277 4BG4 ADP 0.006816 0.45865
278 3OF1 CMP 0.01562 0.45746
279 3JQ3 ADP 0.01652 0.45608
280 3JQ3 ADP 0.01652 0.45608
281 1QKQ MAN 0.01006 0.45542
282 3B6R ADP 0.0107 0.45528
283 2Z9I GLY ALA THR VAL 0.02226 0.45466
284 4DR9 BB2 0.011 0.45465
285 2VWA PTY 0.02769 0.45325
286 4V3I ASP LEU THR ARG PRO 0.02941 0.45272
287 4UWH JXM 0.01408 0.4524
288 1UO5 PIH 0.03591 0.45237
289 3EUF BAU 0.01226 0.45212
290 3AQT RCO 0.03158 0.45195
291 3PFF TLA 0.02645 0.45185
292 3PFF TLA 0.02645 0.45185
293 3ORQ ADP 0.008033 0.45175
294 1XN0 ROL 0.02509 0.44959
295 1XMY ROL 0.0261 0.44858
296 2YKL NLD 0.0196 0.44809
297 4R38 RBF 0.009517 0.44803
298 4R38 RBF 0.009517 0.44803
299 4B4Q A2G GAL NAG FUC GAL GLC 0.03111 0.44779
300 2YW2 ATP 0.009761 0.44747
301 3W0O ADP 0.003836 0.44703
302 1XN0 ROL 0.03024 0.44484
303 2OG2 MLI 0.01976 0.44407
304 3B9Q MLI 0.033 0.44404
305 3RGA LSB 0.01744 0.44393
306 3KO0 TFP 0.04422 0.44392
307 4CG8 G8S 0.00142 0.44375
308 3LQV ADE 0.03824 0.44301
309 2XZ9 PYR 0.03862 0.44262
310 3RWP ABQ 0.000000415 0.44253
311 3RWP ABQ 0.000000415 0.44253
312 1I1E DM2 0.03943 0.44193
313 1GEG GLC 0.01673 0.44151
314 3W0O HY0 0.004537 0.44123
315 4NS0 PIO 0.04036 0.44082
316 3EUF BAU 0.0234 0.44034
317 3SG8 TOY 0.004833 0.44001
318 4AXD ANP 0.002016 0.43986
319 2VWA PTY 0.04229 0.4396
320 4CG8 G8V 0.00183 0.43937
321 4WLB SER LEU LEU LYS LYS LEU LEU ASP 0.0492 0.43885
322 4DFU QUE 0.03996 0.43772
323 3DLG GWE 0.006349 0.43716
324 1D2S DHT 0.0235 0.43698
325 4DR9 BB2 0.027 0.43692
326 4IAW LIZ 0.03771 0.43557
327 1XMY ROL 0.04376 0.4354
328 1KC7 PPR 0.03848 0.43431
329 1KC7 PPR 0.03848 0.43431
330 4DR9 BB2 0.03015 0.43429
331 3KF4 B90 0.000000001939 0.43387
332 4C5N ACP 0.01101 0.43366
333 2MSB NAG BMA MAN MAN MAN MAN MAN 0.0455 0.43357
334 4PU5 ANP 0.01453 0.43312
335 1WS1 BB2 0.02776 0.43308
336 2YW2 ATP 0.01901 0.4328
337 1LNM DTX 0.01963 0.4321
338 4FE2 AIR 0.04378 0.43184
339 2VDF OCT 0.004819 0.43182
340 1EHI ADP 0.02285 0.43155
341 1XM4 PIL 0.04267 0.42912
342 4BQY FNT 0.04358 0.4286
343 1DZK PRZ 0.04023 0.42738
344 3EXS 5RP 0.04618 0.42718
345 1T7R DHT 0.03574 0.42715
346 4O9S 2RY 0.01717 0.42699
347 3TPV ADE 0.02889 0.42627
348 4JPS 1LT 0.04013 0.42442
349 1KDK DHT 0.02241 0.42387
350 1T5Z DHT 0.04128 0.42375
351 3SLS 77D 0.04692 0.42367
352 1IIU RTL 0.02559 0.42357
353 4DR9 BB2 0.04206 0.42331
354 3K5I ADP 0.02924 0.42328
355 3LQ8 88Z 0.00000001358 0.42238
356 1G27 BB1 0.03534 0.42172
357 1T73 DHT 0.03992 0.42168
358 1T76 DHT 0.0402 0.42151
359 3WDX BGC BGC BGC 0.03865 0.41968
360 3G5K BB2 0.04949 0.41947
361 3G5K BB2 0.04949 0.41947
362 3K5I ADP 0.03601 0.41864
363 4O9S 2RY 0.02062 0.41841
364 4O9S 2RY 0.02062 0.41841
365 2Q7J TES 0.04361 0.41694
366 1S17 GNR 0.04532 0.41606
367 2HKA C3S 0.04902 0.41428
368 3T4V MD3 0.04985 0.41389
369 3E2M E2M 0.03439 0.41012
370 4F65 0S9 0.00000001462 0.40908
371 1W2D 4IP 0.03705 0.40644
372 4F4P 0SB 0.00000005696 0.40638
373 2X6T NAP 0.02509 0.40614
374 2X6T NAP 0.02538 0.40592
375 2X6T NAP 0.02549 0.40584
376 2X6T NAP 0.02576 0.40563
377 1WOR RED 0.03502 0.40552
378 2X6T NAP 0.02619 0.40531
379 2X6T NAP 0.0262 0.40531
380 3TM0 ANP 0.02455 0.40465
381 3WOL VAL TYR 0.04127 0.40422
382 3E2M E2M 0.03776 0.404
383 3WOL VAL TYR 0.04263 0.40355
384 2V58 LZJ 0.009955 0.40168
385 3TM0 B31 0.02619 0.4016
386 4MXO DB8 0.000001288 0.40119
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