Receptor
PDB id Resolution Class Description Source Keywords
5VED 2.3 Å EC: 2.7.11.1 PAK4 KINASE DOMAIN IN COMPLEX WITH STAUROSPORINE HOMO SAPIENS KINASE TRANSFERASE
Ref.: PAK4 CRYSTAL STRUCTURES SUGGEST UNUSUAL KINASE CONFORMATIONAL MOVEMENTS. BIOCHIM. BIOPHYS. ACTA V.1866 356 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
STU A:601;
Valid;
none;
submit data
466.531 C28 H26 N4 O3 C[C@@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2X4Z 2.1 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF THE HUMAN P21-ACTIVATED KINASE 4 IN COM PF-03758309 HOMO SAPIENS TRANSFERASE NUCLEOTIDE-BINDING ATP-BINDING PHOSPHOPROTEIN
Ref.: SMALL-MOLECULE P21-ACTIVATED KINASE INHIBITOR PF- 3 A POTENT INHIBITOR OF ONCOGENIC SIGNALING AND TUMOR PROC.NATL.ACAD.SCI.USA V. 107 9446 2010
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 5VEF - M77 C14 H17 N3 O2 S c1cc2cnccc....
2 4APP Ki = 0.064 uM N53 C33 H36 N6 O3 CC1(c2c(c(....
3 5VEE ic50 = 779 nM 981 C25 H23 Cl2 F N6 O CCN1c2c(cn....
4 4O0X Ki = 0.068 uM 2OQ C19 H20 N6 O Cc1nc2ccc(....
5 6WLY - ARG LYS LYS ARG TYR THR VAL VAL GLY ASN n/a n/a
6 4O0Y Ki = 0.06 uM 2OO C17 H19 N7 O CCNc1nc2cc....
7 4FII - ARG PRO LYS PRO LEU VAL ASP PRO n/a n/a
8 4NJD ic50 = 0.79 uM NJD C21 H20 N8 O COc1nc(nc(....
9 4JDK - ARG ARG ARG ARG SER TRP TYR n/a n/a
10 5XVG Ki = 0.009 uM 8FX C20 H22 Cl N7 O C[C@@H]1CN....
11 5VED - STU C28 H26 N4 O3 C[C@@]12[C....
12 2X4Z Kd = 2.7 nM 7KC C25 H30 N8 O S Cc1nc2ccsc....
13 5XVA Ki = 0.051 uM 8FU C18 H20 Cl N7 O Cc1cc(n[nH....
14 2CDZ - 23D C19 H24 Cl N7 CCn1cnc2c1....
15 4JDI - ARG ARG ARG ARG SER TRP TYR n/a n/a
16 6WLX - LYS LYS ARG LEU SER VAL GLU n/a n/a
70% Homology Family (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 5VEF - M77 C14 H17 N3 O2 S c1cc2cnccc....
2 4APP Ki = 0.064 uM N53 C33 H36 N6 O3 CC1(c2c(c(....
3 5VEE ic50 = 779 nM 981 C25 H23 Cl2 F N6 O CCN1c2c(cn....
4 4O0X Ki = 0.068 uM 2OQ C19 H20 N6 O Cc1nc2ccc(....
5 6WLY - ARG LYS LYS ARG TYR THR VAL VAL GLY ASN n/a n/a
6 4O0Y Ki = 0.06 uM 2OO C17 H19 N7 O CCNc1nc2cc....
7 4FII - ARG PRO LYS PRO LEU VAL ASP PRO n/a n/a
8 4NJD ic50 = 0.79 uM NJD C21 H20 N8 O COc1nc(nc(....
9 4JDK - ARG ARG ARG ARG SER TRP TYR n/a n/a
10 5XVG Ki = 0.009 uM 8FX C20 H22 Cl N7 O C[C@@H]1CN....
11 5VED - STU C28 H26 N4 O3 C[C@@]12[C....
12 2X4Z Kd = 2.7 nM 7KC C25 H30 N8 O S Cc1nc2ccsc....
13 5XVA Ki = 0.051 uM 8FU C18 H20 Cl N7 O Cc1cc(n[nH....
14 2CDZ - 23D C19 H24 Cl N7 CCn1cnc2c1....
15 4JDI - ARG ARG ARG ARG SER TRP TYR n/a n/a
16 6WLX - LYS LYS ARG LEU SER VAL GLU n/a n/a
17 4KS7 - 7KC C25 H30 N8 O S Cc1nc2ccsc....
18 4KS8 - B49 C22 H27 F N4 O2 CCN(CC)CCN....
19 2F57 - 23D C19 H24 Cl N7 CCn1cnc2c1....
20 3FY0 ic50 = 1090 nM DW1 C23 H13 N3 O4 Ru C1=CC(C=C1....
21 6B16 Ki = 32 nM C7Y C19 H20 N8 C[C@@H](c1....
22 5DFP Ki = 22 nM 59U C28 H32 Cl N7 O CCN1c2c(cn....
23 3FXZ ic50 = 130 nM FLL C30 H18 Cl F N5 O4 Ru c1ccc(cc1)....
24 5IME Ki = 4.6 nM 6BZ C22 H22 Cl N7 O2 CC1=NC=CN(....
25 4ZY6 Ki = 5 nM 4T6 C18 H17 Cl N8 c1cc2c(c(c....
26 3Q53 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
27 4EQC ic50 = 8 nM XR1 C29 H28 Cl N7 O S CCN1c2c(cn....
28 4ZJJ Kd = 9.9 nM 4OR C24 H29 Cl F N5 O CCN1c2ccc(....
29 5KBR ic50 = 260 nM IPW C22 H20 Cl N5 O c1cc(ccc1C....
30 4ZLO ic50 = 12 uM 4PV C18 H18 F2 N4 CN1CCN(CC1....
31 4ZJI Kd = 340 nM 4OQ C20 H22 Cl F N4 CCN1c2ccc(....
32 5DEY Ki = 3.7 nM 59T C25 H25 Cl N6 O3 Cc1cccc(n1....
33 3Q4Z - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
34 4ZY5 Ki = 26 nM 4T5 C17 H25 N7 c1cnc(nc1N....
50% Homology Family (663)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3IGO - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 3NCG - BK1 C19 H19 N5 CC(C)n1c2c....
3 3MWU - BK3 C22 H24 N6 c1ccc2c(c1....
4 6NG0 Ki = 10 nM B49 C22 H27 F N4 O2 CCN(CC)CCN....
5 2XF0 ic50 = 30 uM 4UB C15 H11 N5 c1ccc(cc1)....
6 2YM6 ic50 = 0.88 uM YM6 C14 H16 N6 O c1cncc2c1c....
7 6FCK ic50 = 0.031 uM D4Z C20 H22 N4 O c1ccc(cc1)....
8 4QYG ic50 = 0.0041 uM 3DW C22 H21 N5 O2 CN1CCN(CC1....
9 3TKH ic50 = 47 nM 07S C23 H27 N7 O2 S c1cc(cnc1)....
10 2XEZ ic50 = 1.5 uM XEZ C12 H9 N7 c1c[nH]nc1....
11 2HXL ic50 = 12 nM 422 C23 H24 N6 c1cc2c(cc1....
12 5OQ7 Ki = 0.322 uM A0Q C24 H26 N4 O2 CN1CCN(CC1....
13 5F4N ic50 = 2.2 nM 5UY C17 H19 N7 O3 COC(=O)c1c....
14 2E9N ic50 = 6.2 nM 76A C29 H27 N3 O3 c1cc(ccc1c....
15 2YM3 ic50 = 1.2 uM YM3 C14 H19 N5 O3 CCOC(=O)c1....
16 2YDI - YDI C16 H20 N4 O3 S CN(C)CCOc1....
17 5OP5 Ki = 0.216 uM 3FE C17 H15 N5 O c1cc(cc(c1....
18 3NLB ic50 = 35 nM 5BE C21 H28 N6 O Cc1c(c([nH....
19 3JVR Ki = 1.89 uM AGX C16 H13 Cl2 N3 O2 C[C@@H](c1....
20 2WMX ic50 = 0.86 uM ZY6 C17 H19 N5 O c1ccc(cc1)....
21 2C3J Ki = 0.659 uM DBQ C11 H11 N5 O2 c1c[nH]c2c....
22 2YM7 ic50 = 0.13 uM YM7 C15 H18 N8 c1c(ncnc1N....
23 2X8I ic50 = 0.19 uM X8I C17 H13 N3 O2 CC1=CC2=NN....
24 2YDJ ic50 = 0.005 uM YDJ C17 H19 F N4 O2 S c1cc(cc(c1....
25 4QYE ic50 = 1.2 uM 3DL C17 H12 N2 O3 c1cc(cc(c1....
26 5OP7 - A1K C19 H21 Cl N6 O3 CNc1c2c(c[....
27 5OOP - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
28 5OPR Ki = 2.56 uM A3E C21 H26 N6 O CC(C)n1cc(....
29 2BRG ic50 = 6.1 uM DFY C21 H19 N3 O2 CN(CCO)c1c....
30 5OQ5 Ki = 0.02 uM 4K4 C31 H38 N8 O3 CN1CCN(CC1....
31 2CGU ic50 = 13.4 uM 3A3 C17 H13 N O7 c1cc-2c(cc....
32 2WMR ic50 = 52 uM ZYR C10 H10 N2 O S C1CCc2c(c3....
33 3PA5 ic50 = 2 nM C73 C17 H19 Cl N4 O2 S c1cc(ccc1c....
34 2WMV ic50 = 9.2 uM ZYV C10 H14 N6 O c1[nH]c2c(....
35 5OQ8 Ki = 1.41 uM A0Q C24 H26 N4 O2 CN1CCN(CC1....
36 2CGX ic50 = 15.6 uM 3D3 C7 H8 N6 O S c1nc(c2c(n....
37 4QYF - 3DV C17 H13 N3 O3 c1cc(cc(c1....
38 5OPS Ki = 0.863 uM A3Q C14 H9 N3 O c1cc(cc(c1....
39 3JVS Kd = 0.29 uM AGY C22 H22 N4 O4 CC(C)(C)c1....
40 2WMW ic50 = 0.39 uM ZYW C11 H14 Br N5 O c1c2c(c(cn....
41 2BR1 Ki = 7.2 uM PFP C22 H21 N3 O4 COc1ccc(cc....
42 2C3L Ki = 8.58 uM IDZ C14 H10 N4 c1ccc2c(c1....
43 5OP2 Ki = 0.24 uM A0Q C24 H26 N4 O2 CN1CCN(CC1....
44 2X8E ic50 = 0.014 uM X8E C16 H12 N4 O CC1=CC2=NN....
45 2X8D ic50 = 0.8 uM X8D C11 H9 N3 O CC1=CC2=NN....
46 2YEX ic50 = 0.0001 uM YEX C15 H12 N4 O CC1=CC2=NN....
47 2BRM Ki = 1.3 uM DFZ C20 H18 N4 O c1ccc(cc1)....
48 1NVQ Ki = 5.6 nM UCN C28 H26 N4 O4 C[C@@]12[C....
49 5OOR - STU C28 H26 N4 O3 C[C@@]12[C....
50 3PA4 ic50 = 3 nM C72 C19 H19 Cl N4 O S c1cc(ccc1c....
51 4RVK ic50 = 13.5 nM 3XK C19 H13 N5 O CC(=O)Nc1c....
52 2HOG ic50 = 0.3 nM 710 C24 H25 N7 O c1cc2c(cc1....
53 6FC8 ic50 = 0.012 uM D4Q C19 H19 F N4 O S c1cc(cc(c1....
54 5R98 - SQG C10 H7 F3 N2 O2 c1cc(ccc1N....
55 5RA8 - 2O6 C8 H5 F3 N2 O c1cc2c(cc1....
56 5R9J - LXS C15 H16 N2 O4 CCN1C(=O)C....
57 4EH2 - IRG C17 H16 N4 c1ccc(cc1)....
58 3HA8 - 5JZ C36 H38 N8 O5 CCOc1nc(nc....
59 6Y7W Kd = 57.8 uM OFW C26 H35 N5 O6 S C[C@@]1(CN....
60 3HEG Kd = 0.18 uM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
61 2ZAZ Ki = 0.4 uM GK1 C20 H15 N3 O2 S Cc1ccc(cc1....
62 5R9R - K3D C9 H17 N3 O2 CCNC(=O)N1....
63 3HP5 - I46 C14 H9 F2 N3 c1cc(ccc1c....
64 5ML5 ic50 = 10 nM 1VI C26 H25 F N4 O3 S COc1ccc(c(....
65 5R93 - SOJ C12 H12 N2 c1ccc(cc1)....
66 4DLI Kd = 2.4 uM IRG C17 H16 N4 c1ccc(cc1)....
67 3P78 ic50 = 0.11 uM P78 C24 H27 N3 O4 S2 CC(C)(C)c1....
68 5R9Y - SU7 C15 H18 N2 O c1ccc(cc1)....
69 4EH9 - IRG C17 H16 N4 c1ccc(cc1)....
70 1YWR ic50 = 32 nM LI9 C27 H29 F N6 O C[C@@H](c1....
71 3IW5 Kd = 0.839 uM DF3 C28 H24 F3 N3 O4 S c1ccc2c(c1....
72 5R9C - 7ZC C12 H16 N2 O CN(C)Cc1c[....
73 3HV3 ic50 = 900 nM R49 C30 H31 N7 O Cc1cccc(c1....
74 6HWV ic50 = 115 nM GEW C32 H28 F2 N6 O3 Cn1c(c(nc1....
75 5R8U - SLS C10 H11 N O2 c1cc2c(cc1....
76 4A9Y - AQZ C32 H37 N7 O4 Cc1ccc(cc1....
77 5R9Q - LVD C8 H10 N2 O2 c1ccc(cc1)....
78 3GCU - R48 C29 H30 N8 O Cc1ccc(cc1....
79 1OUY ic50 = 4.3 nM 094 C24 H18 Cl2 F2 N4 O S c1cc(c(c(c....
80 5R9L - SRJ C18 H25 N O2 c1ccc(cc1)....
81 3D7Z Ki = 12 nM GK5 C22 H24 N2 O2 Cc1ccc(cc1....
82 2YIS - YIS C35 H34 Cl N7 O3 S2 CC(C)(C)c1....
83 1OUK ic50 = 0.13 nM 084 C28 H29 F3 N6 C[C@@H](c1....
84 6YCW - OL8 C15 H10 N2 O4 c1cc(cc(c1....
85 3BV2 ic50 = 0.44 nM P38 C33 H32 N8 O3 Cc1ccc(cc1....
86 4R3C - GG5 C14 H10 F N3 c1cc(ccc1c....
87 4L8M ic50 = 0.001 uM F46 C33 H30 F N3 O5 c1ccc(cc1)....
88 4E6A - 0O9 C32 H65 O10 P CCCCCCCCCC....
89 1WBN ic50 = 0.35 uM L09 C20 H22 Cl N5 O2 CC(C)(C)c1....
90 6ZWR ic50 = 21.7 nM OEB C34 H39 N7 O3 c1ccc(cc1)....
91 2QD9 ic50 = 13 nM LGF C27 H24 F2 N6 O5 COc1c(cc2c....
92 3HUC Kd = 1030 nM G97 C20 H16 N6 O C=CC(=O)Nc....
93 3HL7 Ki = 0.023 uM I47 C20 H20 Cl N5 O2 c1cc(ccc1c....
94 4EHV - IRG C17 H16 N4 c1ccc(cc1)....
95 5R95 - SQ4 C10 H8 N2 O2 c1cc(ccc1N....
96 2GTN ic50 = 4 nM LIE C20 H16 F3 N5 O CC(C)n1c2c....
97 3HRB ic50 = 21 nM I39 C19 H14 F2 N2 O2 Cc1ccccc1c....
98 3BX5 ic50 = 3.5 nM 304 C17 H22 N4 O2 S CC[C@@H](C....
99 5R9V - SSY C10 H8 F3 N O2 CC(=O)c1cc....
100 3HVC ic50 = 600 nM GG5 C14 H10 F N3 c1cc(ccc1c....
101 2GFS ic50 = 0.7 uM PQB C19 H18 F N3 O4 c1cc(cc(c1....
102 5N63 - 8OW C21 H17 F N4 c1ccc(cc1)....
103 2NPQ Kd = 3.08 uM BOG C14 H28 O6 CCCCCCCCO[....
104 3IW6 Kd = 3.29 uM PP0 C23 H31 N3 O3 CCn1c(c(c(....
105 3S4Q ic50 = 4 nM NK0 C25 H23 N5 O2 Cc1ccc(cc1....
106 2BAJ Kd = 4 nM 1PP C20 H20 Cl2 N4 O CC(C)(C)c1....
107 3ROC - 29B C14 H10 F N3 c1cc(ccc1c....
108 5RA7 - SW7 C8 H9 N O Cc1ccc(cc1....
109 5R8Z - SN4 C7 H8 N2 O S COc1ccc(cn....
110 5R9D - N9J C8 H9 N O3 c1ccc(cc1)....
111 5R9P - SFY C11 H11 N3 O2 S c1ccnc(c1)....
112 3NWW ic50 = 7 nM 3NW C24 H34 N8 O S CCNC(=O)NC....
113 1W83 ic50 = 0.065 uM L11 C23 H25 Cl F N3 O3 c1cc(cnc1)....
114 3ZSH - 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
115 3IPH Ki = 0.0000251 mM G11 C21 H23 N3 O2 Cc1ccc(cc1....
116 5MZ3 ic50 = 0.0002 uM 8EN C24 H19 F3 N4 O2 Cc1ccc(cc1....
117 5R9W - STV C10 H13 N O4 S CCS(=O)(=O....
118 3P7B ic50 = 0.018 uM P7B C25 H28 N4 O3 S CC(C)(C)c1....
119 5RA1 - PO6 C8 H9 N O2 c1ccc(cc1)....
120 3GCQ Kd = 342 nM 1BU C29 H30 N8 O Cc1cccc(c1....
121 5RA5 - SVJ C8 H16 N2 CN1[C@@H]2....
122 5R9E - S7S C7 H13 N5 O CCCC(=O)Nc....
123 4F9Y Ki = 184 nM LM3 C21 H18 N4 CN(C)c1cc(....
124 5R92 - SO7 C14 H18 N2 O4 CN(C(=O)[C....
125 2BAL Kd = 490 nM PQA C21 H21 F N4 O2 c1cc(cc(c1....
126 3HUB Kd = 8.2 nM 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
127 4F9W Ki = 114 nM LM4 C21 H18 N4 CN(C)c1cc(....
128 3P5K ic50 = 0.076 uM P5K C24 H27 N3 O4 S2 CC(C)(C)c1....
129 2I0H ic50 = 9 nM 222 C27 H19 Cl2 F N4 O3 c1ccc2c(c1....
130 5R9F - SQP C13 H11 N O2 c1ccc(c(c1....
131 1ZYJ ic50 = 1.5 uM BI5 C19 H16 N2 O2 c1ccc(cc1)....
132 6Y7X - OFQ C11 H19 N O C1C2CC3CC1....
133 3K3I - JZJ C18 H16 Br N3 c1ccc2c(c1....
134 1WBT ic50 = 0.34 uM WBT C26 H25 F N4 O2 c1cc(cc2c1....
135 1BMK - SB5 C17 H16 F N5 c1cc(ccc1c....
136 3E92 Ki = 10 nM G6A C21 H21 N3 O2 Cc1ccc(cc1....
137 3P7A ic50 = 0.52 uM P7A C23 H27 N3 O3 S2 CC(C)(C)c1....
138 6ANL ic50 = 240 nM T75 C24 H21 N3 O S CCc1nc(c(s....
139 3NNX ic50 = 11 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
140 4EH4 - IRG C17 H16 N4 c1ccc(cc1)....
141 1KV1 Kd = 1.16 uM BMU C15 H19 Cl N4 O CC(C)(C)c1....
142 5R9U - JMM C13 H16 N2 O3 c1cc(oc1)C....
143 3KF7 ic50 = 40 nM L9G C22 H18 F2 N4 O Cc1ccc(cc1....
144 4KIN ic50 = 4.8 nM 1M8 C22 H19 Cl N2 O2 S Cc1ccc(cc1....
145 5R9N - JFS C14 H12 N2 O c1ccc2c(c1....
146 4AA4 ic50 = 9 nM QC0 C25 H25 N5 O3 Cc1ccc(cc1....
147 5RA9 - SWD C6 H3 Cl N2 S c1csc2c1nc....
148 5XYY ic50 = 9.221 uM P0F C15 H12 Cl F N4 O c1cc(cc(c1....
149 5R97 - RUY C7 H12 N4 O C1CCN(CC1)....
150 3E93 Ki = 1.4 nM 19B C30 H32 N4 O3 Cc1ccc(cc1....
151 5R9O - 54F C11 H10 N2 O c1ccnc(c1)....
152 4AAC ic50 = 6.7 nM AAV C24 H24 N6 O3 Cc1ccc(cc1....
153 4AA0 ic50 = 35 nM AA0 C30 H33 N7 O3 Cc1ccc(cc1....
154 1OZ1 ic50 = 6.5 nM FPH C18 H12 F N3 O c1cc2c(c(c....
155 5N64 - 8OH C19 H16 N4 S c1ccc(cc1)....
156 3IW8 Kd = 13.4 uM HIZ C19 H18 Cl F N4 O2 S c1ccc(cc1)....
157 3LFN ic50 = 3160 nM A27 C23 H21 N3 O2 CCCC(=O)Nc....
158 3PY1 Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
159 2A4L ic50 = 0.4 uM RRC C19 H26 N6 O CC[C@H](CO....
160 1Y8Y ic50 = 2 uM CT7 C13 H11 Cl N4 O2 S CS(=O)(=O)....
161 6GUH Kd = 26 nM FB8 C18 H21 N5 O2 S Cc1ncc(n1C....
162 1OIR ic50 = 0.032 uM HDY C23 H26 N6 O2 Cc1c(n2ccc....
163 1PXJ - CK2 C9 H10 N4 S Cc1c(sc(n1....
164 2VTO ic50 = 0.14 uM LZ8 C17 H13 F N4 O2 c1ccc(cc1)....
165 2BTR ic50 = 95 nM U73 C13 H15 N3 O S CC(C)C1=CN....
166 6Q4K - HHW C16 H12 Cl N O3 c1cc(cc(c1....
167 2VTA ic50 = 185 uM LZ1 C7 H6 N2 c1ccc2c(c1....
168 3EZR - EZR C26 H27 N7 O CN1CCN(CC1....
169 3ULI ic50 = 0.07 uM 1N3 C21 H25 Br N6 O2 COc1ccc(cc....
170 2DS1 ic50 = 3.4 nM 1CD C22 H21 N5 O3 C[C@@H]1C[....
171 5FP5 - 1Y6 C7 H5 F O2 c1cc(ccc1C....
172 2VTH ic50 = 120 uM LZ2 C10 H9 N O3 S c1cc2c(ccc....
173 1KE5 ic50 = 560 nM LS1 C16 H15 N3 O3 S CNS(=O)(=O....
174 3FZ1 - B98 C13 H15 N3 O2 S COc1ccc2c(....
175 1WCC ic50 = 350 uM CIG C4 H4 Cl N3 c1c(nc(cn1....
176 1PXO Ki = 2 nM CK7 C14 H12 N6 O2 S Cc1c(sc(n1....
177 1H00 ic50 = 38 uM FAP C21 H23 F2 N5 O2 CN(C)C[C@@....
178 2R3R - 6SC C18 H14 Br N5 c1ccc(cc1)....
179 1B39 Kd = 0.12 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
180 6Q4C - HH8 C8 H5 Br N2 c1cc2c(ccn....
181 3PXF Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
182 3TI1 - B49 C22 H27 F N4 O2 CCN(CC)CCN....
183 2R3G ic50 = 800 nM SC9 C18 H14 F N5 c1ccc(c(c1....
184 2C69 ic50 = 26 uM CT8 C17 H14 Br N6 c1cc(cc(c1....
185 2VTM ic50 ~ 1 mM LZM C7 H4 N4 c1cnc2c(cn....
186 4ERW - STU C28 H26 N4 O3 C[C@@]12[C....
187 1E1V Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
188 2VV9 ic50 = 0.017 uM IM9 C23 H29 N7 O2 Cc1ncc(n1C....
189 5IEV - R0N C18 H23 F3 N4 O3 S C[C@H]([C@....
190 6Q48 - HHQ C5 H4 I N O C1C(=CC=NC....
191 4D1X - ESJ C11 H8 N2 O3 S2 c1cc2c(cc1....
192 5MHQ - 8QT C19 H27 N7 O CC[C@@H]([....
193 2BTS ic50 = 20 nM U32 C12 H15 N3 O2 S2 CC(C)c1cnc....
194 6Q4D - HHT C9 H9 Br O3 COc1cc(ccc....
195 1URW ic50 < 0.003 uM I1P C21 H24 N8 O2 S CN(C)CCCNS....
196 5FP6 - MFZ C11 H7 Cl2 N O c1cc(c2c(c....
197 1CKP - PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
198 1KE6 ic50 = 5.7 nM LS2 C17 H15 N5 O3 S2 CNS(=O)(=O....
199 2C6K ic50 = 0.73 uM DT2 C17 H21 N7 O2 S c1cc(ccc1N....
200 6Q4F - 26D C5 H7 N3 c1cc(nc(c1....
201 2R3Q - 5SC C19 H16 Br N5 O Cc1ccccc1c....
202 1OIT ic50 < 0.003 uM HDT C17 H14 N6 O2 S c1ccn2c(c1....
203 3NS9 ic50 = 0.003 uM NS9 C20 H27 N5 O3 CC(C)c1cnn....
204 6Q4I - HGK C13 H11 N O4 c1cc(ccc1C....
205 1H01 ic50 = 22 uM FAL C21 H23 Cl2 N5 O2 CN(C)C[C@H....
206 2EXM - ZIP C10 H13 N5 CC(=CCNc1c....
207 4BGH ic50 = 4 nM 3I6 C13 H16 Br N5 O3 S C[C@H](CO)....
208 2R3F ic50 = 500 nM SC8 C18 H13 Cl2 N5 c1cc(c(c(c....
209 1GII - 1PU C17 H16 N4 O2 c1ccnc(c1)....
210 6Q4B - HHN C4 H3 Br N2 c1c(cncn1)....
211 2R64 ic50 = 0.03 uM 740 C23 H27 N5 O3 S c1cc(ccc1C....
212 5A14 - LQ5 C24 H26 F3 N7 O2 CN1CCN(CC1....
213 2C6L ic50 = 0.27 uM DT4 C17 H22 N8 O2 S c1cc(ccc1N....
214 2W06 - FRV C18 H20 N6 O2 S Cc1ncc(n1C....
215 4EZ7 - STU C28 H26 N4 O3 C[C@@]12[C....
216 6Q4J - HHB C12 H11 N3 O2 c1cc(cc(c1....
217 5D1J ic50 = 48 nM 56H C17 H24 N4 O2 S2 CC(C)(C)c1....
218 5IEY - 6AE C14 H19 N5 O3 S C[C@H]([C@....
219 2VTT ic50 = 0.044 uM LZD C16 H17 F2 N5 O2 c1cc(c(c(c....
220 2VU3 ic50 = 0.047 uM LZE C16 H17 Cl2 N5 O2 c1cc(c(c(c....
221 2B54 - D05 C20 H15 Cl3 N4 O3 CCc1c2c(n(....
222 1GZ8 - MBP C10 H13 N5 O2 CC(C)C(=O)....
223 3PY0 ic50 = 0.13 uM SU9 C13 H11 N3 O2 COc1ccc2c(....
224 2VTR ic50 = 1.5 uM LZB C10 H10 Cl N5 CC(C)Nc1cc....
225 1E1X Ki = 1.3 uM NW1 C11 H17 N5 O2 C1CCC(CC1)....
226 3UNJ ic50 = 11 uM 0BX C17 H14 N4 O2 c1ccc(cc1)....
227 2A0C - CK9 C19 H26 N6 O2 CC[C@H](CO....
228 3TIY - TIY C11 H8 O5 c1c2c(c(c(....
229 2R3I ic50 = 1000 nM SCF C18 H14 F N5 c1ccc(c(c1....
230 1VYZ ic50 = 290 nM N5B C13 H13 N3 O c1ccc(cc1)....
231 3WBL ic50 = 23 uM PDY C20 H26 N6 O CCOc1ccc(c....
232 4RJ3 ic50 = 93 nM 3QS C22 H28 N6 O COC1CCN(CC....
233 2VTN ic50 = 0.85 uM LZ7 C12 H11 F N4 O2 CC(=O)Nc1c....
234 1AQ1 - STU C28 H26 N4 O3 C[C@@]12[C....
235 2C6M ic50 = 0.35 uM DT5 C17 H20 N6 O3 S c1cc(ccc1N....
236 2R3L ic50 = 100 nM SCW C18 H14 Br N5 c1ccc(cc1)....
237 6Q4A - HGW C4 H3 I N2 c1c(cncn1)....
238 1H08 - BYP BWP n/a n/a
239 1B38 Kd = 0.254 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
240 2B52 ic50 = 8 nM D42 C21 H23 N7 O2 S Cc1c(sc(n1....
241 1PXL - CK4 C16 H13 F3 N4 S Cc1c(sc(n1....
242 3S2P ic50 = 0.068 uM PMU C17 H22 N4 O3 CC(C)c1cc(....
243 2R3O ic50 = 600 nM 2SC C19 H17 N5 O c1ccc(cc1)....
244 3IGG ic50 = 95 nM EFQ C16 H19 N3 O3 COc1ccc(cc....
245 1R78 ic50 = 3 nM FMD C20 H20 F N3 O4 C[C@H]([C@....
246 2FVD Ki = 0.003 uM LIA C18 H21 F2 N5 O4 S COc1ccc(c(....
247 2VTL ic50 = 97 uM LZ5 C10 H9 N3 O c1ccc(cc1)....
248 1KE9 ic50 = 660 nM LS5 C16 H15 N5 O3 S c1ccc2c(c1....
249 6Q3B - PYZ C3 H3 I N2 c1c(cn[nH]....
250 1PYE Ki = 386 nM PM1 C21 H13 F2 N3 O2 c1ccc(cc1)....
251 6Q49 - HGQ C5 H4 Br N O C1=CNC(=O)....
252 4EZ3 - 0S0 C11 H10 N4 O4 S c1cc(ccc1/....
253 1H07 ic50 = 3 uM MFP C24 H27 Br N6 O2 Cc1ccc(c(c....
254 2B53 ic50 = 0.6 uM D23 C19 H19 F3 N4 CC(C)(C)Nc....
255 6GUK Kd = 715 nM FC8 C19 H24 Cl N7 CCn1cnc2c1....
256 2DUV ic50 = 0.087 uM 371 C19 H17 N O7 S Cc1cc2c(c(....
257 4D1Z - WG8 C13 H10 N2 O3 S c1cc2ccc(n....
258 6Q4E Kd = 350 uM HH5 C5 H4 I N5 c1[nH]c2c(....
259 4ACM Ki = 210 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
260 2C5Y ic50 = 0.25 uM MTW C19 H15 N7 O2 c1cc(cc(c1....
261 6Q4G Kd = 50 uM HJK C13 H11 N5 O2 c1cc(cc(c1....
262 2R3K ic50 = 100 nM SCQ C18 H14 Br N5 c1ccc(cc1)....
263 2V0D - C53 C9 H7 N3 O S [H]/N=C1/N....
264 2W1H ic50 = 0.052 uM L0F C17 H13 N5 O c1ccc(cc1)....
265 1Y91 ic50 = 0.059 uM CT9 C23 H33 N7 O2 S CC(C)c1cnn....
266 4FII - ARG PRO LYS PRO LEU VAL ASP PRO n/a n/a
267 4NJD ic50 = 0.79 uM NJD C21 H20 N8 O COc1nc(nc(....
268 4JDK - ARG ARG ARG ARG SER TRP TYR n/a n/a
269 5XVG Ki = 0.009 uM 8FX C20 H22 Cl N7 O C[C@@H]1CN....
270 5VED - STU C28 H26 N4 O3 C[C@@]12[C....
271 2X4Z Kd = 2.7 nM 7KC C25 H30 N8 O S Cc1nc2ccsc....
272 5XVA Ki = 0.051 uM 8FU C18 H20 Cl N7 O Cc1cc(n[nH....
273 2CDZ - 23D C19 H24 Cl N7 CCn1cnc2c1....
274 4JDI - ARG ARG ARG ARG SER TRP TYR n/a n/a
275 6WLX - LYS LYS ARG LEU SER VAL GLU n/a n/a
276 2ZV2 - 609 C19 H10 N2 O3 c1ccc2c(c1....
277 4ONA ic50 = 0.002 uM UW1 C19 H23 N5 O2 CCOc1ccc2c....
278 4JBV ic50 = 0.003 uM V68 C26 H32 N6 O CC(C)COc1c....
279 3NYV - DTQ C16 H15 N3 O3 COc1cc2c(c....
280 3T3U Ki = 0.0025 uM BK6 C22 H24 N6 O COc1ccc2cc....
281 3KU2 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
282 4M84 ic50 = 0.049 uM 21E C17 H19 N5 O CC(C)(C)n1....
283 3HX4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
284 3UPX Ki = 0.0075 uM B6A C20 H22 N4 O c1ccc(cc1)....
285 3SXF Ki = 0.0025 uM BK5 C20 H21 N5 O CCOc1ccc2c....
286 3T3V Ki = 0.003 uM BK4 C19 H19 N5 O CC(C)n1c2c....
287 3I7B ic50 = 0.066 uM BK1 C19 H19 N5 CC(C)n1c2c....
288 3V5P Ki = 0.0011 uM C88 C19 H24 N6 O Cc1cc(ccc1....
289 3V51 - I76 C25 H22 Cl N5 O CC(C)n1c2c....
290 3UPZ - B5A C11 H16 N6 c1c2c(ncnc....
291 3I7C ic50 = 0.018 uM BK2 C19 H19 N5 CC(C)(C)n1....
292 3V5T - UW9 C24 H30 N6 O CCOc1ccc2c....
293 3N51 - BK3 C22 H24 N6 c1ccc2c(c1....
294 6HME - FXB C21 H21 N O3 CC(C)n1c2c....
295 6HOP - FER C10 H10 O4 COc1cc(ccc....
296 5OTO - AQW C24 H23 Cl2 N3 CCc1ccccc1....
297 3AT4 Kd = 2.26 nM CCK C20 H20 N6 O2 CC(C)Nc1cc....
298 3OWJ Ki = 0.86 uM 1EL C17 H14 N2 O2 Cc1c2c(c(c....
299 6RFF ic50 = 0.37 uM K1B C12 H6 Br N5 O4 S c1cc(c(cc1....
300 6EII - B5W C22 H23 Cl N c1ccc(cc1)....
301 5CU0 - 54R C18 H21 Cl N2 O CC(=O)NCCC....
302 5H8E Kd = 6.33 pM 5Y3 C21 H25 N9 O CC(=O)Nc1c....
303 5OWH - B0K C10 H9 Br4 N3 c1nc2c(n1C....
304 6L1Z - E3U C16 H12 O6 c1cc(c(c2c....
305 3WAR - NIO C6 H5 N O2 c1cc(cnc1)....
306 5MOE Kd = 520 uM OQC C11 H10 Cl N O c1cc(c(cc1....
307 5OUE - AVZ C18 H19 Cl N3 c1ccc(cc1)....
308 5MOD Kd = 300 uM 86L C10 H14 Cl N O CC(C)Oc1cc....
309 6RB1 ic50 = 1.37 uM JWQ C14 H9 F3 N4 O3 S COc1cc(ccc....
310 6TEI - N4N C15 H11 N3 O2 S c1ccnc(c1)....
311 5OWL - B0K C10 H9 Br4 N3 c1nc2c(n1C....
312 6HBN - FXB C21 H21 N O3 CC(C)n1c2c....
313 5CU3 Kd = 0.32 uM 54S C26 H26 Cl N3 O4 c1ccc(cc1)....
314 5OTR - AU8 C13 H12 Cl2 N c1ccc(cc1)....
315 4KWP Ki = 0.04 uM EXX C12 H10 Br4 N2 O3 c1nc2c(n1[....
316 5OSL - A9K C13 H12 Cl N O c1ccc(c(c1....
317 5N9N Ki = 0.41 nM KC5 C20 H15 Cl2 N O4 COc1ccc(cc....
318 5CSP Kd = 58 uM 54G C8 H8 O3 Cc1ccc(c(c....
319 5CTP - 54R C18 H21 Cl N2 O CC(=O)NCCC....
320 5MOW - BR9 C5 H6 Br N3 c1c(cnc(c1....
321 4UB7 Ki = 2.5 nM 3G5 C16 H8 Br2 O5 c1cc(ccc1C....
322 5MMF - JMB C16 H19 Cl N CCC[NH2+]C....
323 5OTH - AQ8 C25 H26 Cl N3 O CCc1ccccc1....
324 1PJK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
325 6YPK - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
326 3NSZ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
327 5OTI - AOK C25 H26 Cl N3 CCc1ccccc1....
328 3AXW - TID C9 H7 N3 O2 S c1cc(ccc1c....
329 5MO6 - KXZ C19 H21 Cl N2 O3 c1ccc(cc1)....
330 2PVR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
331 3C13 - EMO C15 H10 O5 Cc1cc2c(c(....
332 5CS6 Kd = 630 uM K82 C10 H14 Cl N O CCCOc1ccc(....
333 6YPH - N5Q C20 H14 N2 O3 S c1ccc2cc(c....
334 3PE2 Ki = 0.175 nM E1B C20 H12 N4 O2 C#Cc1cccc(....
335 5CT0 - 54P C16 H18 Cl N O c1ccc(cc1)....
336 6RCM ic50 = 0.36 uM K0N C17 H18 N4 O3 S CC(C)(C)c1....
337 5CU6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
338 5M4C - 7EY C16 H14 N2 O2 S2 Cc1ccc(cc1....
339 6SPX ic50 = 44 uM DAS ASP ASP ASP ASP ASP LYS 9AB n/a n/a
340 5MO7 - YRA C16 H17 Cl N2 O c1ccc(cc1)....
341 5N9L Ki = 15 nM 8QH C20 H15 Cl2 N O3 Cc1ccc(cc1....
342 5OT5 - AWK C25 H26 Cl N3 CCc1ccccc1....
343 3OWK ic50 = 1.5 uM 18E C16 H11 Cl N2 O Cc1cnc(c2c....
344 5MMR - H83 C17 H21 Cl N2 c1ccc(cc1)....
345 5MPJ - J2P C15 H17 Cl N CC[NH2+]Cc....
346 5OQU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
347 6GIH - EZN C15 H13 Cl N2 c1cc(c2cc[....
348 6RFE ic50 = 0.28 uM K0Z C13 H9 Br N4 O3 S COc1cc(ccc....
349 6YPG - N5Q C20 H14 N2 O3 S c1ccc2cc(c....
350 5CSV - GAB C7 H7 N O2 c1cc(cc(c1....
351 5MOT - HBD C7 H7 N O2 c1cc(ccc1C....
352 3R0T ic50 = 0.91 nM FU9 C22 H16 F3 N5 O2 c1cc(cc(c1....
353 3PE1 Ki = 0.223 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
354 3JUH - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
355 5CLP - 42J C8 H9 Cl2 N c1cc(c(cc1....
356 5ORH Kd = 41 uM A4N C14 H14 Cl N Cc1ccccc1c....
357 3H30 Ki = 29.2 uM RFZ C12 H12 Cl2 N2 O4 c1c2c(cc(c....
358 2ZJW Ki = 0.02 uM REF C14 H6 O8 c1c2c-3c(c....
359 6HOU - V55 C8 H8 O3 COc1cc(ccc....
360 7A4C ic50 = 3.82 uM QWW C5 H Br3 N4 c12c(c(c(n....
361 6YPN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
362 5OSZ - AHK C24 H25 Cl N3 CCc1ccccc1....
363 4GRB ic50 = 17 nM 0XG C19 H18 N4 O4 S CN(C)C(=O)....
364 5OT6 - AJK C19 H20 Cl N2 c1ccc(cc1)....
365 6EHK - AUW C24 H23 Cl2 N3 CCc1ccccc1....
366 6L24 - E3U C16 H12 O6 c1cc(c(c2c....
367 3MB7 ic50 = 200 nM 14I C16 H8 O6 c1cc2c(cc(....
368 5OS8 - J27 C14 H14 Cl F N Cc1cc(ccc1....
369 5OTY - AUW C24 H23 Cl2 N3 CCc1ccccc1....
370 5OTD - AOW C24 H24 Cl N4 O2 CCc1ccccc1....
371 6GMD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
372 5CVF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
373 6HNY - GHT C19 H19 N O4 CN1CCc2cc(....
374 5CX9 - 551 C20 H23 Cl N2 O3 COC(=O)CC(....
375 5OUL - AWE C13 H11 Cl F N c1cc(cc(c1....
376 4XP0 - 42A C8 H5 N3 c1cc2c(c[n....
377 4QP2 Kd = 940 uM 36R C7 H5 Cl N2 O c1cc2c(cc1....
378 5NHF ic50 < 0.00032 uM 8X5 C23 H25 N5 O2 c1ccc(cc1)....
379 5BUJ ic50 = 0.005 uM 4VB C16 H15 N5 O c1cnccc1c2....
380 6G9J ic50 = 4.1 nM ERK C27 H28 Cl N5 O3 C[C@H](c1c....
381 5BUI ic50 = 0.089 uM 4V9 C17 H15 F N4 c1ccnc(c1)....
382 4QP7 ic50 = 5.9 uM 363 C9 H7 N5 c1c[nH]c2c....
383 3ERK ic50 = 18 uM SB4 C18 H19 F N6 c1cc(ccc1c....
384 6GDQ - EVK C21 H22 Cl2 N4 O2 CC(C)Nc1cc....
385 5V60 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
386 6QA1 - HVK C5 H6 N2 c1ccnc(c1)....
387 1TVO Ki = 0.14 uM FRZ C18 H13 N7 c1ccc(cc1)....
388 6G9A ic50 = 21 nM ESQ C23 H28 Cl N5 O3 c1cc2c(cc1....
389 5BVD ic50 = 0.16 nM 4VF C24 H26 Cl N5 O3 c1cc(cc(c1....
390 4ZZN ic50 = 0.26 uM CQ8 C18 H21 Cl N4 O2 CNC(=O)c1c....
391 3SA0 - NRA C13 H8 O6 c1c(cc2c(c....
392 4ERK ic50 = 27 uM OLO C15 H18 N6 O Cn1cnc2c1n....
393 6GJD ic50 = 0.022 uM F0E C46 H55 N11 O5 c1cnc(nc1)....
394 5U6I - 81Y C19 H22 N4 O2 CC(C)Oc1cc....
395 5NHV ic50 = 0.0028 uM 8QB C16 H19 N5 O2 c1cnc(nc1c....
396 6QAL - HV2 C3 H6 O3 S C1C(CS1(=O....
397 3I5Z Ki = 2 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
398 6QA4 - HRZ C5 H5 N O C1=CC(=O)N....
399 4N0S - DHC C9 H8 O4 c1cc(c(cc1....
400 5NHP ic50 = 0.023 uM 8XK C19 H23 N7 O2 Cn1c(ccn1)....
401 3I60 Ki < 2 nM E86 C24 H22 Cl N5 O2 Cc1cnc(nc1....
402 4XP2 - TT4 C8 H9 N5 c1ccc(cc1)....
403 1PME Ki = 0.76 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
404 6Q7T - HOW C3 H4 N2 O c1conc1N
405 5NHL ic50 < 0.0003 uM 8XB C20 H25 N7 O2 Cc1cnc(nc1....
406 5HD4 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
407 6G97 ic50 = 4.2 nM EQZ C20 H23 Cl N4 O3 COCCN1Cc2c....
408 6G92 ic50 = 76000 nM ERZ C10 H13 N5 Cc1cnc(nc1....
409 5K4I ic50 = 3.1 nM 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
410 3SHE - I85 C24 H22 F3 N5 O2 c1cc(cc(c1....
411 1JNK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
412 5IZJ - 6J9 C10 H13 N5 c1c[nH]c2c....
413 3AG9 Ki = 9 nM A02 C40 H70 N18 O9 [H]/N=C(N)....
414 5IZF Kd = 0.18 nM 6J9 AZ1 DAR ACA DAR NH2 n/a n/a
415 6YPS - P72 C7 H8 N2 O [H]/N=C(c1....
416 6Z44 - IPH C6 H6 O c1ccc(cc1)....
417 6SPU - GAB C7 H7 N O2 c1cc(cc(c1....
418 3DA6 - BZ9 C28 H23 N7 O Cc1cc(c2cc....
419 2R9S ic50 = 0.15 uM 255 C24 H24 N4 O2 S CC(C)(C)NS....
420 4Y5H ic50 = 15 nM 519 C20 H30 N6 O2 CC(C)NC(=O....
421 4X21 Kd = 36 nM 3WH C20 H23 I N6 O CCNC(=O)N1....
422 3RTP ic50 = 7 nM 34I C18 H14 N6 O2 S c1ccc2c(c1....
423 3PZE - CFK C12 H11 N3 O2 S c1ccc(cc1)....
424 4Z9L ic50 = 1.6 nM 880 C27 H34 Cl2 N6 CCCn1c(c(n....
425 4WHZ ic50 < 1 nM 3NL C24 H23 Cl N8 O2 c1ccc(c(c1....
426 4W4Y ic50 = 3034 nM 3HQ C24 H22 N6 O2 Cc1ccc(cc1....
427 4W4W ic50 = 6630 nM 3HJ C23 H20 N6 O2 Cc1cc(ccn1....
428 3G90 Ki = 0.44 uM J72 C17 H12 F2 N2 O4 c1cc2c(cc1....
429 1PMV ic50 = 150 nM 537 C14 H8 N2 O c1ccc2c(c1....
430 2VZ6 - FEF C20 H19 N3 O4 c1ccc2c(c1....
431 2Z7R ic50 ~ 0.4 nM STU C28 H26 N4 O3 C[C@@]12[C....
432 4J8M ic50 = 48 nM CJ5 C26 H25 F3 N8 O c1cc(cc(c1....
433 5ORO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
434 6HJJ ic50 = 1.7 uM G7T C26 H24 F4 N6 O2 Cc1cc(ccc1....
435 5ORS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
436 5ORL - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
437 5DR9 - 5E2 C16 H9 Br Cl N O2 c1cc(cc(c1....
438 4DEA ic50 = 256 nM NHI C18 H14 N4 O4 c1cc(ccc1C....
439 5DN3 Kd = 3.77 uM 5DN C16 H9 Br F N O2 c1cc(cc(c1....
440 6C2T - EGJ C27 H26 Cl F N4 O2 S C[C@H]1C[C....
441 5ORP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
442 4DEE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
443 5OSE Kd = 681 uM A98 C6 H9 N3 O2 S2 CCSc1nnc(s....
444 6R4B - JSN C14 H15 F2 N3 O2 CC1=NC(=O)....
445 5DNR - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
446 6VPJ - GLC GLC n/a n/a
447 6VPL - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
448 3UOD Kd = 49 nM 0C3 C18 H13 F3 N4 O2 c1ccc(c(c1....
449 3EFW - AK8 C25 H21 F3 N6 O2 Cc1cc(ccc1....
450 5DT0 - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
451 3UO4 Kd = 299 nM 0C0 C23 H18 N4 O2 c1ccc(cc1)....
452 3UP2 Kd = 40 nM 0C8 C18 H13 F3 N4 O3 c1ccc(c(c1....
453 5ORX ic50 = 308 uM A6H C11 H8 Cl2 N2 O c1cc(c(c(c....
454 6VPI - MLA C3 H4 O4 C(C(=O)O)C....
455 5ORN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
456 5OS5 Kd = 410 uM A8K C12 H10 O2 S c1cc(ccc1O....
457 5DR2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
458 3DJ5 - AK5 C21 H20 Br N5 O3 S COc1ccc(cc....
459 6R4D - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
460 3UOL ic50 = 3.1 nM 0C7 C17 H13 Cl N8 c1ccc(c(c1....
461 3D14 ic50 = 22 nM AK1 C19 H15 F3 N6 O S2 c1cc(cc(c1....
462 5OSD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
463 5OS2 Kd = 1821 uM A7K C13 H21 N2 O c1ccc(c(c1....
464 4BN1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
465 2NP8 ic50 = 42 nM CC3 C21 H18 F3 N5 O c1cc(cc(c1....
466 5ORR Kd = 170 uM A5Q C9 H6 F3 N3 S c1cc(ccc1c....
467 4JBQ - VX6 C23 H28 N8 O S Cc1cc([nH]....
468 5OS3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
469 5DRD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
470 5DPV - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
471 5ORZ Kd = 432 uM A6W C10 H9 N O2 S2 COC(=O)c1c....
472 4UYN ic50 = 4 nM Y3M C25 H22 N4 O4 S CCOC(=O)c1....
473 5DT3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
474 2WTV Ki = 1.8 nM ZZL C25 H15 Cl F2 N4 O2 c1cc(c(c(c....
475 6HJK ic50 = 25 nM G7W C25 H20 F4 N6 O2 CC(C)n1c2c....
476 3O50 - LJE C24 H17 F3 N4 O2 Cc1cc(ccc1....
477 2J4Z ic50 = 65 nM 626 C23 H24 N6 O2 S CN1CCN(CC1....
478 3LAU ic50 = 0.044 uM OFI C17 H17 N3 O2 CCCC(=O)Nc....
479 3DAJ ic50 = 2.9 uM FXG C22 H29 N7 O2 CCCCNC(=O)....
480 4JBO ic50 = 24 nM WPH C31 H32 N6 O3 CN(C)CCOc1....
481 5ORW Kd = 796 uM A6E C13 H16 F N O2 S c1cc(ccc1O....
482 2C6D - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
483 5OS0 Kd = 2792 uM A6Z C12 H15 Cl N3 c1cc(cc(c1....
484 3K5U ic50 = 309 nM PFQ C20 H17 N3 O2 c1ccc(cc1)....
485 3GC9 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
486 4KS7 - 7KC C25 H30 N8 O S Cc1nc2ccsc....
487 4KS8 - B49 C22 H27 F N4 O2 CCN(CC)CCN....
488 6TE2 - N4N C15 H11 N3 O2 S c1ccnc(c1)....
489 6HMB - 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
490 7A22 ic50 = 1.98 uM QWW C5 H Br3 N4 c12c(c(c(n....
491 3OFM - 4B0 C9 H7 Br4 N3 O C(Cn1c2c(c....
492 6HMC - FXB C21 H21 N O3 CC(C)n1c2c....
493 5YF9 - NIO C6 H5 N O2 c1cc(cnc1)....
494 6TGU - N92 C16 H11 Cl N2 O3 S c1cc(ccc1c....
495 4DGN ic50 = 0.35 uM LU2 C15 H10 O6 c1cc(c(cc1....
496 1M2Q - MNX C13 H7 N O6 c1cc(c2c(c....
497 2OXY - K17 C7 H2 Br4 N2 c1[nH]c2c(....
498 1M2R - MNY C14 H10 N2 O4 c1cc(c2c(c....
499 3KXN - K8X C7 H2 I4 N2 c1[nH]c2c(....
500 6QS5 ic50 = 0.57 uM JGB C10 H8 N2 O3 c1cc(c(cc1....
501 1ZOE Ki = 0.04 uM K25 C9 H7 Br4 N3 CN(C)c1[nH....
502 2PVL Ki = 0.024 uM P55 C18 H20 N8 CCN1CCN(CC....
503 1LP4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
504 2PVN Ki = 0.00035 uM P63 C20 H16 N8 O CC(=O)Nc1c....
505 3KXG - K6X C7 H Br5 N2 c12c(c(c(c....
506 3BE9 Ki = 24 nM P04 C19 H21 N7 O c1cc2cc(c1....
507 2OXX - K22 C7 H2 Br4 N2 S c12c(c(c(c....
508 3KXM - K74 C11 H9 Br4 N3 O S CNC(=O)CSc....
509 1LR4 - BEN C7 H8 N2 [H]/N=C(c1....
510 1OM1 Ki = 0.17 uM IQA C17 H12 N2 O3 c1ccc2c(c1....
511 1ZOH Ki = 0.1 uM K44 C10 H7 Br4 N3 C[N@@]1CCn....
512 2PVK Ki = 0.008 uM P45 C19 H14 Cl N7 c1ccc(cc1)....
513 1DAY - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
514 5BYZ ic50 = 0.042 uM 4WE C25 H32 F N7 O Cc1ncc(n1C....
515 6HKN ic50 = 0.051 uM G9E C22 H21 F3 N4 O3 COc1ccc2c(....
516 4ZSJ ic50 = 2.3 uM 4R0 C13 H17 Cl N6 O Cc1cc(ccc1....
517 4ZSG - 4QX C12 H15 Cl N6 O CC(C)NC(=O....
518 6HKM ic50 = 270 nM G92 C23 H22 F3 N3 O4 COc1cc2c(c....
519 3EH9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
520 1IG1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
521 5AUW ic50 = 8.9 uM QUE C15 H10 O7 c1cc(c(cc1....
522 5AV2 - KMP C15 H10 O6 c1cc(ccc1C....
523 5AUU ic50 = 21 uM LU2 C15 H10 O6 c1cc(c(cc1....
524 3EHA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
525 5AV3 - KMP C15 H10 O6 c1cc(ccc1C....
526 5AUT Kd = 6.7 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
527 5AV0 ic50 = 280 uM 47X C15 H10 O5 c1cc(c(cc1....
528 1JKK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
529 3F5U - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
530 5AV4 - GEN C15 H10 O5 c1cc(ccc1C....
531 5AUX ic50 = 10 uM KMP C15 H10 O6 c1cc(ccc1C....
532 5AUV ic50 = 31 uM AGI C15 H10 O5 c1cc(ccc1C....
533 2XK6 - EQH C18 H21 N3 O2 S c1csc(c1C2....
534 2W5A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
535 5M55 ic50 = 0.24 uM 7GG C17 H20 N6 CCN(CC)/C=....
536 6SK9 ic50 = 1.42 uM F9N C23 H33 N7 O3 S CN(C)CCCNS....
537 2XNM ic50 = 0.16 uM WGZ C27 H27 F3 N4 O3 S C[C@H](c1c....
538 2XKF ic50 = 0.87 uM BX1 C19 H24 N4 O5 COc1cc(cc(....
539 2JAV ic50 ~ 8 uM 5Z5 C17 H16 Cl N3 O2 Cc1c([nH]c....
540 5M53 ic50 = 0.62 uM 7GJ C21 H26 N6 O2 CN(C)C(=O)....
541 2XK8 ic50 = 2.4 uM 5R1 C21 H21 N3 O6 COc1cc(ccc....
542 2WQO - VGK C21 H20 N2 O5 COc1cc(cc(....
543 2XKE ic50 = 4.2 uM WI2 C17 H20 N4 O3 COc1cccc(c....
544 2XNN - 430 C21 H16 F3 N3 O2 S C[C@H](c1c....
545 2XK7 ic50 = 1.5 uM 30E C21 H28 N4 O5 CC[C@H]1C[....
546 1Z5M ic50 = 30 nM LI8 C23 H31 Br N8 O3 CC(C)(C(=O....
547 5HKM ic50 = 0.013 uM 61Y C16 H15 N7 CCc1cc(nc(....
548 3QD0 ic50 = 3.16 nM 3Q4 C24 H26 N8 O C[C@@H]1CC....
549 3ORZ - BI4 C27 H26 N4 O2 C[N@]1CCC[....
550 5LVN Kd = 20 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
551 2XCH ic50 = 374 nM CKG C22 H25 N7 O c1c2c(nc(n....
552 4AW0 - MJF C18 H15 Cl O5 c1ccc(cc1)....
553 3OTU - BI4 C27 H26 N4 O2 C[N@]1CCC[....
554 3QCX ic50 = 63 nM 3Q2 C16 H19 N7 O C[C@@H]1CO....
555 1UU3 ic50 = 0.75 uM LY4 C28 H28 N4 O3 CN(C)C[C@@....
556 5LVL Kd = 1.25 uM 537 C14 H8 N2 O c1ccc2c(c1....
557 3QC4 ic50 = 0.002 uM MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
558 3QCY ic50 = 20 nM 3Q3 C22 H22 N8 O2 c1ccc(cc1)....
559 1UU8 ic50 = 9 uM BI1 C25 H24 N4 O2 CN(C)CCCn1....
560 4CT1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
561 4A07 - AZ7 C17 H13 Cl3 N2 O2 c1cc(ccc1[....
562 2X39 ic50 = 2.2 nM X39 C19 H21 Cl N6 O c1cc(ccc1C....
563 3E87 - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
564 4QNA ic50 = 0.023 uM X11 C9 H9 N5 O c1ccc(c(c1....
565 4QMO ic50 = 0.019 uM 34L C13 H8 N4 O S c1cc2c(c3c....
566 4QMW ic50 = 0.086 uM KS1 C17 H17 N7 c1c[nH]c2c....
567 3A7H - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
568 4QML - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
569 4QO9 ic50 = 0.16 uM 627 C26 H30 N6 O3 CN1CCN(CC1....
570 4QMQ ic50 = 0.26 uM 34U C24 H27 N5 O2 COCCOc1ccc....
571 4QMY ic50 = 0.004 uM STU C28 H26 N4 O3 C[C@@]12[C....
572 3A7J - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
573 4W8D - 3JA C14 H16 N6 O Cn1cc(cn1)....
574 4QMN ic50 = 0.003 uM DB8 C26 H29 Cl2 N5 O3 CN1CCN(CC1....
575 4QMS ic50 = 7.4 uM 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
576 4QMV ic50 = 0.023 uM 34W C23 H25 F3 N6 O2 CC(=O)NCC(....
577 3A7I - ADE C5 H5 N5 c1[nH]c2c(....
578 6ISJ - 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
579 4EL9 - AFE C21 H20 O10 C[C@H]1[C@....
580 5D9L ic50 = 0.024 uM 583 C15 H12 N2 O2 c1cc(ccc1c....
581 6YG2 - 8E8 C25 H26 N6 O2 CCC(=O)N1C....
582 2XK9 ic50 = 0.03 nM XK9 C18 H17 N7 O4 C/C(=NNC(=....
583 2YCS ic50 = 1.36 nM NXP C18 H18 N6 O C/C(=NNC(=....
584 2WTI ic50 = 0.092 uM WTI C18 H15 N3 O3 S c1cc(ccc1c....
585 2YIR ic50 = 0.17 nM YIR C20 H19 N7 O3 [H]/N=C(N)....
586 2XBJ ic50 = 0.003 uM XBJ C23 H27 F N4 O4 CC(C)([C@@....
587 2XM9 ic50 = 0.009 uM LWH C21 H20 N6 O c1ccc2c(c1....
588 2YIQ ic50 = 12.67 nM YIQ C20 H19 N7 O C/C(=NNC(=....
589 2CN5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
590 3HZT - J60 C22 H27 Cl N4 O2 CCN(CC)CCN....
591 4FG8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
592 5K00 ic50 = 7 nM 6PV C32 H34 N6 O4 COc1cccc(c....
593 5MAG - 7KC C25 H30 N8 O S Cc1nc2ccsc....
594 5IHC ic50 = 0.013 uM 6BB C20 H21 F N4 O c1ccc(c(c1....
595 2F57 - 23D C19 H24 Cl N7 CCn1cnc2c1....
596 5L2S - 6ZV C27 H32 F2 N8 CCN1CCN(CC....
597 4AUA ic50 = 7.2 uM 4AU C12 H9 N3 O c1ccc2c(c1....
598 6YLC - OXW C20 H19 F N10 CN1CCC(CC1....
599 6BUU - GLY ARG PRO ARG THR THR ZXW PHE ALA GLU n/a n/a
600 3QKM ic50 = 0.038 uM SM9 C31 H43 N5 O4 S CCOCCN(C[C....
601 3CQU ic50 = 151 nM CQU C15 H13 N7 Cc1[nH]c(n....
602 2WEI ic50 = 3.4 nM VGG C17 H21 N5 Cc1cccc(c1....
603 4EYJ - N61 C20 H23 N5 O2 CC(C)(C)c1....
604 3C0G - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
605 3MFR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
606 4OTI ic50 = 43 nM MI1 C16 H20 N6 O C[C@@H]1CC....
607 6QF4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
608 6SPW ic50 = 4.5 uM DAS ASP ASP ASP ASP ASP LYS A0Z n/a n/a
609 5ONI - 9YE C23 H25 N O3 CC(C)n1c2c....
610 3WF7 ic50 = 206 nM FS9 C18 H17 F3 N6 O c1cc(cc(c1....
611 4L3J - 5FI C19 H21 F3 N6 CCc1cncnc1....
612 3WF6 ic50 = 33 nM FZ9 C18 H16 N6 c1ccc2c(c1....
613 4AU8 ic50 = 551 nM Z3R C11 H8 N2 O2 S3 c1ccc2c(c1....
614 6B16 Ki = 32 nM C7Y C19 H20 N8 C[C@@H](c1....
615 5DFP Ki = 22 nM 59U C28 H32 Cl N7 O CCN1c2c(cn....
616 3FXZ ic50 = 130 nM FLL C30 H18 Cl F N5 O4 Ru c1ccc(cc1)....
617 5IME Ki = 4.6 nM 6BZ C22 H22 Cl N7 O2 CC1=NC=CN(....
618 4ZY6 Ki = 5 nM 4T6 C18 H17 Cl N8 c1cc2c(c(c....
619 3Q53 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
620 4EQC ic50 = 8 nM XR1 C29 H28 Cl N7 O S CCN1c2c(cn....
621 4ZJJ Kd = 9.9 nM 4OR C24 H29 Cl F N5 O CCN1c2ccc(....
622 5KBR ic50 = 260 nM IPW C22 H20 Cl N5 O c1cc(ccc1C....
623 4ZLO ic50 = 12 uM 4PV C18 H18 F2 N4 CN1CCN(CC1....
624 4ZJI Kd = 340 nM 4OQ C20 H22 Cl F N4 CCN1c2ccc(....
625 5DEY Ki = 3.7 nM 59T C25 H25 Cl N6 O3 Cc1cccc(n1....
626 3Q4Z - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
627 4ZY5 Ki = 26 nM 4T5 C17 H25 N7 c1cnc(nc1N....
628 5JZJ - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
629 3SLS - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
630 5AX9 ic50 = 8 nM 4KT C24 H24 N4 O3 COc1ccc(cc....
631 2J7T - 274 C28 H30 Cl N5 O4 S Cc1c([nH]c....
632 4JQE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
633 4MWH - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
634 4LFI - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
635 3GGF - GVD C22 H19 N7 c1ccc2c(c1....
636 4U44 ic50 = 0.008 uM 3D9 C17 H13 N5 c1ccc(cc1)....
637 4RVT ic50 = 1.9 uM 3XM C17 H19 N O4 CCCCCC(=O)....
638 4OBO ic50 = 0.077 uM 2QV C14 H10 Cl N3 c1cc(cc(c1....
639 3DAK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
640 1CM8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
641 3EQD - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
642 3EQC - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
643 3EQI - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
644 1QL6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
645 1PHK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
646 3M2W ic50 < 0.003 uM L8I C23 H21 F N4 O CN1CC2(C1)....
647 3BHY - 7CP C18 H18 Cl2 N4 O Cn1c2c(ccc....
648 2J90 - IZA C18 H16 F N3 O CC(C)(C)c1....
649 5VJA - DUK C14 H12 Cl N5 O2 S C[C@H](C(=....
650 5A6N ic50 = 52 uM U7E C7 H7 N5 O2 S c1cc(cc(c1....
651 6CMJ ic50 = 5 nM F6J C24 H22 N2 O2 CC(C)Cc1cc....
652 3E7O ic50 = 120 nM 35F C20 H14 N6 O2 c1cc(cc(c1....
653 2VN9 - GVD C22 H19 N7 c1ccc2c(c1....
654 4EJN ic50 = 0.005 uM 0R4 C33 H26 F N7 O2 CC(=O)Nc1c....
655 4WNO ic50 = 160 nM 3RF C20 H19 N7 c1ccc2c(c1....
656 4WNP ic50 = 8 nM 3RJ C22 H20 N8 c1ccc2c(c1....
657 6QAS - 34W C23 H25 F3 N6 O2 CC(=O)NCC(....
658 6MNH - JVD C12 H16 N4 O C[C@H](C(C....
659 5CI7 ic50 = 120 nM 51W C18 H24 I N7 O c1cc(cc(c1....
660 2V7O - DRN C25 H23 N5 O2 S [H]/N=C(/N....
661 2UV2 - GVD C22 H19 N7 c1ccc2c(c1....
662 2JFL - DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
663 3AQV - TAK C24 H25 N5 O c1cc(ccc1c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: STU; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 STU 1 1
2 UCN 0.666667 0.892308
3 KSA 0.535714 0.882353
Similar Ligands (3D)
Ligand no: 1; Ligand: STU; Similar ligands found: 1
No: Ligand Similarity coefficient
1 UCM 0.8960
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2X4Z; Ligand: 7KC; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 2x4z.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 5MJA 7O3 34.7973
2 6X3N 5WE 35.7934
3 6X3N ULV 35.7934
4 1O9U ADZ 36.1486
5 6FYL 3NG 43.9189
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