Receptor
PDB id Resolution Class Description Source Keywords
5AV2 1.5 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF DAPK1-KAEMPFEROL COMPLEX IN THE PRESENC BROMIDE IONS. HOMO SAPIENS DEATH-ASSOCIATED PROTEIN KINASE 1 SERINE/THREONINE PROTEIN NATURAL FLAVONOID
Ref.: STRUCTURAL INSIGHT INTO THE INTERACTIONS BETWEEN DEATH-ASSOCIATED PROTEIN KINASE 1 AND NATURAL FLAVO J.MED.CHEM. V. 58 7400 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BR A:307;
A:303;
A:301;
A:302;
A:306;
A:304;
A:305;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
79.904 Br [Br-]
KMP A:300;
Valid;
none;
submit data
286.236 C15 H10 O6 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YAK 2.2 Å EC: 2.7.11.1 STRUCTURE OF DEATH-ASSOCIATED PROTEIN KINASE 1 (DAPK1) IN COMPLEX WITH A RUTHENIUM OCTASPORINE LIGAND (OSV) HOMO SAPIENS TRANSFERASE OCTAHEDRAL RUTHENIUM INHIBITORY COMPLEX KINASEINHIBITOR
Ref.: STRUCTURALLY SOPHISTICATED OCTAHEDRAL METAL COMPLEX HIGHLY SELECTIVE PROTEIN KINASE INHIBITORS. J.AM.CHEM.SOC. V. 133 5976 2011
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 125 families.
1 1JKL - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 3F5G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 5AUZ ic50 = 98 uM GEN C15 H10 O5 c1cc(ccc1C....
4 1P4F - DRG C12 H11 N3 c1ccc-2c(c....
5 4TXC Kd = 0.24 uM 38G C24 H27 N5 O3 CN(C)CCN[C....
6 2YAK ic50 = 2 nM OSV C27 H31 F N4 O3 Ru S4 CC(C)Oc1cc....
7 5AUY ic50 = 1.6 uM MRI C15 H10 O7 c1cc(c(cc1....
8 3EH9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 1IG1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
10 5AUW ic50 = 8.9 uM QUE C15 H10 O7 c1cc(c(cc1....
11 5AV2 - KMP C15 H10 O6 c1cc(ccc1C....
12 5AUU ic50 = 21 uM LU2 C15 H10 O6 c1cc(c(cc1....
13 3EHA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
14 5AV3 - KMP C15 H10 O6 c1cc(ccc1C....
15 5AUT Kd = 6.7 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
16 5AV0 ic50 = 280 uM 47X C15 H10 O5 c1cc(c(cc1....
17 1JKK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
18 3F5U - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
19 5AV4 - GEN C15 H10 O5 c1cc(ccc1C....
20 5AUX ic50 = 10 uM KMP C15 H10 O6 c1cc(ccc1C....
21 5AUV ic50 = 31 uM AGI C15 H10 O5 c1cc(ccc1C....
70% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 95 families.
1 1JKL - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 3F5G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 5AUZ ic50 = 98 uM GEN C15 H10 O5 c1cc(ccc1C....
4 1P4F - DRG C12 H11 N3 c1ccc-2c(c....
5 4TXC Kd = 0.24 uM 38G C24 H27 N5 O3 CN(C)CCN[C....
6 2YAK ic50 = 2 nM OSV C27 H31 F N4 O3 Ru S4 CC(C)Oc1cc....
7 5AUY ic50 = 1.6 uM MRI C15 H10 O7 c1cc(c(cc1....
8 3EH9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 1IG1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
10 5AUW ic50 = 8.9 uM QUE C15 H10 O7 c1cc(c(cc1....
11 5AV2 - KMP C15 H10 O6 c1cc(ccc1C....
12 5AUU ic50 = 21 uM LU2 C15 H10 O6 c1cc(c(cc1....
13 3EHA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
14 5AV3 - KMP C15 H10 O6 c1cc(ccc1C....
15 5AUT Kd = 6.7 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
16 5AV0 ic50 = 280 uM 47X C15 H10 O5 c1cc(c(cc1....
17 1JKK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
18 3F5U - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
19 5AV4 - GEN C15 H10 O5 c1cc(ccc1C....
20 5AUX ic50 = 10 uM KMP C15 H10 O6 c1cc(ccc1C....
21 5AUV ic50 = 31 uM AGI C15 H10 O5 c1cc(ccc1C....
22 2YAB - AMP C10 H14 N5 O7 P c1nc(c2c(n....
23 2YAA - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
24 3BHY - 7CP C18 H18 Cl2 N4 O Cn1c2c(ccc....
25 2J90 - IZA C18 H16 F N3 O CC(C)(C)c1....
26 5VJA - DUK C14 H12 Cl N5 O2 S C[C@H](C(=....
27 5A6N ic50 = 2.1 uM U7E C7 H7 N5 O2 S c1cc(cc(c1....
50% Homology Family (477)
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 ic50 = 0.8743 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 ic50 = 0.4964 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 ic50 = 5.8506 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 ic50 = 0.052 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 ic50 = 4.0577 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 ic50 = 1.9827 uM A3Q C14 H9 N3 O c1cc(cc(c1....
39 3JVS Ki = 0.146 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 = 0.026 uM IDZ C14 H10 N4 c1ccc2c(c1....
43 5OP2 ic50 = 0.5543 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 3LFN Ki = 3160 nM A27 C23 H21 N3 O2 CCCC(=O)Nc....
55 3PY1 Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
56 2A4L ic50 = 0.4 uM RRC C19 H26 N6 O CC[C@H](CO....
57 1Y8Y ic50 = 2 uM CT7 C13 H11 Cl N4 O2 S CS(=O)(=O)....
58 6GUH Kd = 26 nM FB8 C18 H21 N5 O2 S Cc1ncc(n1C....
59 1OIR ic50 = 0.032 uM HDY C23 H26 N6 O2 Cc1c(n2ccc....
60 1PXJ - CK2 C9 H10 N4 S Cc1c(sc(n1....
61 2VTO ic50 = 0.14 uM LZ8 C17 H13 F N4 O2 c1ccc(cc1)....
62 2BTR ic50 = 95 nM U73 C13 H15 N3 O S CC(C)C1=CN....
63 6Q4K - HHW C16 H12 Cl N O3 c1cc(cc(c1....
64 2VTA ic50 = 185 uM LZ1 C7 H6 N2 c1ccc2c(c1....
65 3EZR - EZR C26 H27 N7 O CN1CCN(CC1....
66 3ULI ic50 = 0.07 uM 1N3 C21 H25 Br N6 O2 COc1ccc(cc....
67 2DS1 ic50 = 6.4 nM 1CD C22 H21 N5 O3 C[C@@H]1C[....
68 5FP5 - 1Y6 C7 H5 F O2 c1cc(ccc1C....
69 2VTH ic50 = 120 uM LZ2 C10 H9 N O3 S c1cc2c(ccc....
70 1KE5 ic50 = 560 nM LS1 C16 H15 N3 O3 S CNS(=O)(=O....
71 3FZ1 - B98 C13 H15 N3 O2 S COc1ccc2c(....
72 1WCC ic50 = 350 uM CIG C4 H4 Cl N3 c1c(nc(cn1....
73 1PXO Ki = 2 nM CK7 C14 H12 N6 O2 S Cc1c(sc(n1....
74 1H00 ic50 = 38 uM FAP C21 H23 F2 N5 O2 CN(C)C[C@@....
75 2R3R - 6SC C18 H14 Br N5 c1ccc(cc1)....
76 1B39 Kd = 0.12 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
77 6Q4C - HH8 C8 H5 Br N2 c1cc2c(ccn....
78 3PXF Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
79 3TI1 - B49 C22 H27 F N4 O2 CCN(CC)CCN....
80 2R3G ic50 = 800 nM SC9 C18 H14 F N5 c1ccc(c(c1....
81 2C69 ic50 = 26 uM CT8 C17 H14 Br N6 c1cc(cc(c1....
82 2VTM ic50 ~ 1 mM LZM C7 H4 N4 c1cnc2c(cn....
83 4ERW - STU C28 H26 N4 O3 C[C@@]12[C....
84 1E1V Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
85 2VV9 ic50 = 0.017 uM IM9 C23 H29 N7 O2 Cc1ncc(n1C....
86 5IEV - R0N C18 H23 F3 N4 O3 S C[C@H]([C@....
87 6Q48 - HHQ C5 H4 I N O C1C(=CC=NC....
88 4D1X - ESJ C11 H8 N2 O3 S2 c1cc2c(cc1....
89 5MHQ - 8QT C19 H27 N7 O CC[C@@H]([....
90 2BTS ic50 = 20 nM U32 C12 H15 N3 O2 S2 CC(C)c1cnc....
91 6Q4D - HHT C9 H9 Br O3 COc1cc(ccc....
92 1URW ic50 < 0.003 uM I1P C21 H24 N8 O2 S CN(C)CCCNS....
93 5FP6 - MFZ C11 H7 Cl2 N O c1cc(c2c(c....
94 1CKP - PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
95 1KE6 ic50 = 5.7 nM LS2 C17 H15 N5 O3 S2 CNS(=O)(=O....
96 2C6K ic50 = 0.73 uM DT2 C17 H21 N7 O2 S c1cc(ccc1N....
97 6Q4F - 26D C5 H7 N3 c1cc(nc(c1....
98 2R3Q - 5SC C19 H16 Br N5 O Cc1ccccc1c....
99 1OIT ic50 < 0.003 uM HDT C17 H14 N6 O2 S c1ccn2c(c1....
100 3NS9 ic50 = 0.003 uM NS9 C20 H27 N5 O3 CC(C)c1cnn....
101 6Q4I - HGK C13 H11 N O4 c1cc(ccc1C....
102 1H01 ic50 = 22 uM FAL C21 H23 Cl2 N5 O2 CN(C)C[C@H....
103 2EXM - ZIP C10 H13 N5 CC(=CCNc1c....
104 4BGH ic50 = 4 nM 3I6 C13 H16 Br N5 O3 S C[C@H](CO)....
105 2R3F ic50 = 500 nM SC8 C18 H13 Cl2 N5 c1cc(c(c(c....
106 1GII - 1PU C17 H16 N4 O2 c1ccnc(c1)....
107 6Q4B - HHN C4 H3 Br N2 c1c(cncn1)....
108 2R64 ic50 = 0.03 uM 740 C23 H27 N5 O3 S c1cc(ccc1C....
109 5A14 - LQ5 C24 H26 F3 N7 O2 CN1CCN(CC1....
110 2C6L ic50 = 0.27 uM DT4 C17 H22 N8 O2 S c1cc(ccc1N....
111 2W06 - FRV C18 H20 N6 O2 S Cc1ncc(n1C....
112 4EZ7 - STU C28 H26 N4 O3 C[C@@]12[C....
113 6Q4J - HHB C12 H11 N3 O2 c1cc(cc(c1....
114 5D1J ic50 = 48 nM 56H C17 H24 N4 O2 S2 CC(C)(C)c1....
115 5IEY - 6AE C14 H19 N5 O3 S C[C@H]([C@....
116 2VTT ic50 = 0.044 uM LZD C16 H17 F2 N5 O2 c1cc(c(c(c....
117 2VU3 ic50 = 0.047 uM LZE C16 H17 Cl2 N5 O2 c1cc(c(c(c....
118 2B54 - D05 C20 H15 Cl3 N4 O3 CCc1c2c(n(....
119 1GZ8 - MBP C10 H13 N5 O2 CC(C)C(=O)....
120 3PY0 ic50 = 0.13 uM SU9 C13 H11 N3 O2 COc1ccc2c(....
121 2VTR ic50 = 1.5 uM LZB C10 H10 Cl N5 CC(C)Nc1cc....
122 1E1X Ki = 1.3 uM NW1 C11 H17 N5 O2 C1CCC(CC1)....
123 3UNJ ic50 = 11 uM 0BX C17 H14 N4 O2 c1ccc(cc1)....
124 2A0C - CK9 C19 H26 N6 O2 CC[C@H](CO....
125 3TIY - TIY C11 H8 O5 c1c2c(c(c(....
126 2R3I ic50 = 1000 nM SCF C18 H14 F N5 c1ccc(c(c1....
127 1VYZ ic50 = 290 nM N5B C13 H13 N3 O c1ccc(cc1)....
128 3WBL ic50 = 23 uM PDY C20 H26 N6 O CCOc1ccc(c....
129 4RJ3 ic50 = 93 nM 3QS C22 H28 N6 O COC1CCN(CC....
130 2VTN ic50 = 0.85 uM LZ7 C12 H11 F N4 O2 CC(=O)Nc1c....
131 1AQ1 - STU C28 H26 N4 O3 C[C@@]12[C....
132 2C6M ic50 = 0.35 uM DT5 C17 H20 N6 O3 S c1cc(ccc1N....
133 2R3L ic50 = 100 nM SCW C18 H14 Br N5 c1ccc(cc1)....
134 6Q4A - HGW C4 H3 I N2 c1c(cncn1)....
135 1H08 - BYP BWP n/a n/a
136 1B38 Kd = 0.254 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
137 2B52 ic50 = 8 nM D42 C21 H23 N7 O2 S Cc1c(sc(n1....
138 1PXL - CK4 C16 H13 F3 N4 S Cc1c(sc(n1....
139 3S2P ic50 = 0.068 uM PMU C17 H22 N4 O3 CC(C)c1cc(....
140 2R3O ic50 = 600 nM 2SC C19 H17 N5 O c1ccc(cc1)....
141 3IGG ic50 = 95 nM EFQ C16 H19 N3 O3 COc1ccc(cc....
142 1R78 ic50 = 3 nM FMD C20 H20 F N3 O4 C[C@H]([C@....
143 2FVD Ki = 0.003 uM LIA C18 H21 F2 N5 O4 S COc1ccc(c(....
144 2VTL ic50 = 97 uM LZ5 C10 H9 N3 O c1ccc(cc1)....
145 1KE9 ic50 = 660 nM LS5 C16 H15 N5 O3 S c1ccc2c(c1....
146 6Q3B - PYZ C3 H3 I N2 c1c(cn[nH]....
147 1PYE ic50 = 0.32 uM PM1 C21 H13 F2 N3 O2 c1ccc(cc1)....
148 6Q49 - HGQ C5 H4 Br N O C1=CNC(=O)....
149 4EZ3 - 0S0 C11 H10 N4 O4 S c1cc(ccc1/....
150 1H07 ic50 = 3 uM MFP C24 H27 Br N6 O2 Cc1ccc(c(c....
151 2B53 ic50 = 0.6 uM D23 C19 H19 F3 N4 CC(C)(C)Nc....
152 6GUK Kd = 725 nM FC8 C19 H24 Cl N7 CCn1cnc2c1....
153 2DUV ic50 = 0.087 uM 371 C19 H17 N O7 S Cc1cc2c(c(....
154 4D1Z - WG8 C13 H10 N2 O3 S c1cc2ccc(n....
155 6Q4E Kd = 350 uM HH5 C5 H4 I N5 c1[nH]c2c(....
156 4ACM Ki = 210 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
157 2C5Y ic50 = 0.25 uM MTW C19 H15 N7 O2 c1cc(cc(c1....
158 6Q4G Kd = 50 uM HJK C13 H11 N5 O2 c1cc(cc(c1....
159 2R3K ic50 = 100 nM SCQ C18 H14 Br N5 c1ccc(cc1)....
160 2V0D - C53 C9 H7 N3 O S [H]/N=C1/N....
161 2W1H ic50 = 0.052 uM L0F C17 H13 N5 O c1ccc(cc1)....
162 1Y91 ic50 = 0.059 uM CT9 C23 H33 N7 O2 S CC(C)c1cnn....
163 4FII - ARG PRO LYS PRO LEU VAL ASP PRO n/a n/a
164 4NJD ic50 = 0.79 uM NJD C21 H20 N8 O COc1nc(nc(....
165 4JDK - ARG ARG ARG ARG SER TRP TYR n/a n/a
166 5XVG Ki = 0.009 uM 8FX C20 H22 Cl N7 O C[C@@H]1CN....
167 5VED - STU C28 H26 N4 O3 C[C@@]12[C....
168 2X4Z Ki = 18.7 nM 7KC C25 H30 N8 O S Cc1nc2ccsc....
169 5XVA Ki = 0.051 uM 8FU C18 H20 Cl N7 O Cc1cc(n[nH....
170 2CDZ - 23D C19 H24 Cl N7 CCn1cnc2c1....
171 4JDI - ARG ARG ARG ARG SER TRP TYR n/a n/a
172 2ZV2 - 609 C19 H10 N2 O3 c1ccc2c(c1....
173 4ONA ic50 = 0.002 uM UW1 C19 H23 N5 O2 CCOc1ccc2c....
174 4JBV ic50 = 0.003 uM V68 C26 H32 N6 O CC(C)COc1c....
175 3NYV - DTQ C16 H15 N3 O3 COc1cc2c(c....
176 3T3U Ki = 0.0025 uM BK6 C22 H24 N6 O COc1ccc2cc....
177 3KU2 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
178 4M84 ic50 = 0.049 uM 21E C17 H19 N5 O CC(C)(C)n1....
179 3HX4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
180 3UPX Ki = 0.0075 uM B6A C20 H22 N4 O c1ccc(cc1)....
181 3SXF Ki = 0.0025 uM BK5 C20 H21 N5 O CCOc1ccc2c....
182 3T3V Ki = 0.003 uM BK4 C19 H19 N5 O CC(C)n1c2c....
183 3I7B ic50 = 0.066 uM BK1 C19 H19 N5 CC(C)n1c2c....
184 3V5P Ki = 0.011 uM C88 C19 H24 N6 O Cc1cc(ccc1....
185 3V51 - I76 C25 H22 Cl N5 O CC(C)n1c2c....
186 3UPZ - B5A C11 H16 N6 c1c2c(ncnc....
187 3I7C ic50 = 0.018 uM BK2 C19 H19 N5 CC(C)(C)n1....
188 3V5T - UW9 C24 H30 N6 O CCOc1ccc2c....
189 3N51 - BK3 C22 H24 N6 c1ccc2c(c1....
190 6HME - FXB C21 H21 N O3 CC(C)n1c2c....
191 6HOP - FER C10 H10 O4 COc1cc(ccc....
192 5OTO - AQW C24 H23 Cl2 N3 CCc1ccccc1....
193 3AT4 Kd = 2.26 nM CCK C20 H20 N6 O2 CC(C)Nc1cc....
194 3OWJ Ki = 0.86 uM 1EL C17 H14 N2 O2 Cc1c2c(c(c....
195 6EII - B5W C22 H23 Cl N c1ccc(cc1)....
196 5CU0 - 54R C18 H21 Cl N2 O CC(=O)NCCC....
197 5H8E ic50 < 0.003 uM 5Y3 C21 H25 N9 O CC(=O)Nc1c....
198 5OWH - B0K C10 H9 Br4 N3 c1nc2c(n1C....
199 3WAR - NIO C6 H5 N O2 c1cc(cnc1)....
200 5MOE Kd = 500 uM OQC C11 H10 Cl N O c1cc(c(cc1....
201 5OUE - AVZ C18 H19 Cl N3 c1ccc(cc1)....
202 5MOD Kd = 300 uM 86L C10 H14 Cl N O CC(C)Oc1cc....
203 5OWL - B0K C10 H9 Br4 N3 c1nc2c(n1C....
204 6HBN - FXB C21 H21 N O3 CC(C)n1c2c....
205 5CU3 Kd = 0.32 uM 54S C26 H26 Cl N3 O4 c1ccc(cc1)....
206 5OTR - AU8 C13 H12 Cl2 N c1ccc(cc1)....
207 4KWP Ki = 0.04 uM EXX C12 H10 Br4 N2 O3 c1nc2c(n1[....
208 5OSL - A9K C13 H12 Cl N O c1ccc(c(c1....
209 5N9N Ki = 0.4 nM KC5 C20 H15 Cl2 N O4 COc1ccc(cc....
210 5CSP Kd = 58 uM 54G C8 H8 O3 Cc1ccc(c(c....
211 5CTP - 54R C18 H21 Cl N2 O CC(=O)NCCC....
212 5MOW - BR9 C5 H6 Br N3 c1c(cnc(c1....
213 4UB7 Ki = 2.5 nM 3G5 C16 H8 Br2 O5 c1cc(ccc1C....
214 5MMF - JMB C16 H19 Cl N CCC[NH2+]C....
215 5OTH - AQ8 C25 H26 Cl N3 O CCc1ccccc1....
216 1PJK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
217 3NSZ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
218 5OTI - AOK C25 H26 Cl N3 CCc1ccccc1....
219 3AXW - TID C9 H7 N3 O2 S c1cc(ccc1c....
220 5MO6 - KXZ C19 H21 Cl N2 O3 c1ccc(cc1)....
221 2PVR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
222 3C13 - EMO C15 H10 O5 Cc1cc2c(c(....
223 5CS6 Kd = 630 uM K82 C10 H14 Cl N O CCCOc1ccc(....
224 3PE2 Ki = 0.175 nM E1B C20 H12 N4 O2 C#Cc1cccc(....
225 5CT0 - 54P C16 H18 Cl N O c1ccc(cc1)....
226 5CU6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
227 5M4C - 7EY C16 H14 N2 O2 S2 Cc1ccc(cc1....
228 5MO7 - YRA C16 H17 Cl N2 O c1ccc(cc1)....
229 5N9L Ki = 15 nM 8QH C20 H15 Cl2 N O3 Cc1ccc(cc1....
230 5OT5 - AWK C25 H26 Cl N3 CCc1ccccc1....
231 3OWK ic50 = 1.5 uM 18E C16 H11 Cl N2 O Cc1cnc(c2c....
232 5MMR - H83 C17 H21 Cl N2 c1ccc(cc1)....
233 5MPJ - J2P C15 H17 Cl N CC[NH2+]Cc....
234 5OQU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
235 6GIH - EZN C15 H13 Cl N2 c1cc(c2cc[....
236 5CSV - GAB C7 H7 N O2 c1cc(cc(c1....
237 5MOT - HBD C7 H7 N O2 c1cc(ccc1C....
238 3R0T ic50 = 0.91 nM FU9 C22 H16 F3 N5 O2 c1cc(cc(c1....
239 3PE1 Ki = 0.38 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
240 3JUH - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
241 5CLP - 42J C8 H9 Cl2 N c1cc(c(cc1....
242 5ORH Kd = 41 uM A4N C14 H14 Cl N Cc1ccccc1c....
243 3H30 Ki = 29.2 uM RFZ C12 H12 Cl2 N2 O4 c1c2c(cc(c....
244 2ZJW ic50 = 0.04 uM REF C14 H6 O8 c1c2c-3c(c....
245 6HOU - V55 C8 H8 O3 COc1cc(ccc....
246 5OSZ - AHK C24 H25 Cl N3 CCc1ccccc1....
247 4GRB ic50 = 17 nM 0XG C19 H18 N4 O4 S CN(C)C(=O)....
248 5OT6 - AJK C19 H20 Cl N2 c1ccc(cc1)....
249 6EHK - AUW C24 H23 Cl2 N3 CCc1ccccc1....
250 3MB7 ic50 = 200 nM 14I C16 H8 O6 c1cc2c(cc(....
251 5OS8 - J27 C14 H14 Cl F N Cc1cc(ccc1....
252 5OTY - AUW C24 H23 Cl2 N3 CCc1ccccc1....
253 5OTD - AOW C24 H24 Cl N4 O2 CCc1ccccc1....
254 6GMD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
255 5CVF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
256 6HNY - GHT C19 H19 N O4 CN1CCc2cc(....
257 5CX9 - 551 C20 H23 Cl N2 O3 COC(=O)CC(....
258 5OUL - AWE C13 H11 Cl F N c1cc(cc(c1....
259 3SHE - I85 C24 H22 F3 N5 O2 c1cc(cc(c1....
260 5IZJ - 6J9 C10 H13 N5 c1c[nH]c2c....
261 3AG9 Ki = 9 nM A02 C40 H70 N18 O9 [H]/N=C(N)....
262 5IZF Kd = 1.7 nM 6J9 AZ1 DAR ACA DAR NH2 n/a n/a
263 2VZ6 - FEF C20 H19 N3 O4 c1ccc2c(c1....
264 2Z7R ic50 = 3 nM STU C28 H26 N4 O3 C[C@@]12[C....
265 4J8M ic50 = 48 nM CJ5 C26 H25 F3 N8 O c1cc(cc(c1....
266 5ORO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
267 5OS4 Kd = 1665 uM A8H C14 H15 N O2 c1ccc(cc1)....
268 6HJJ ic50 = 1.7 uM G7T C26 H24 F4 N6 O2 Cc1cc(ccc1....
269 5ORS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
270 5ORL - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
271 5DR9 - 5E2 C16 H9 Br Cl N O2 c1cc(cc(c1....
272 4DEA ic50 = 256 nM NHI C18 H14 N4 O4 c1cc(ccc1C....
273 5DN3 Kd = 3.77 uM 5DN C16 H9 Br F N O2 c1cc(cc(c1....
274 6C2T - EGJ C27 H26 Cl F N4 O2 S C[C@H]1C[C....
275 5ORP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
276 4DEE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
277 5OSE Kd = 681 uM A98 C6 H9 N3 O2 S2 CCSc1nnc(s....
278 6R4B - JSN C14 H15 F2 N3 O2 CC1=NC(=O)....
279 5DNR - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
280 3UOD Kd = 49 nM 0C3 C18 H13 F3 N4 O2 c1ccc(c(c1....
281 3EFW - AK8 C25 H21 F3 N6 O2 Cc1cc(ccc1....
282 5DT0 - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
283 3UO4 Kd = 299 nM 0C0 C23 H18 N4 O2 c1ccc(cc1)....
284 3UP2 Kd = 40 nM 0C8 C18 H13 F3 N4 O3 c1ccc(c(c1....
285 5ORX ic50 = 308 uM A6H C11 H8 Cl2 N2 O c1cc(c(c(c....
286 5ORN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
287 5OS5 ic50 = 108 uM A8K C12 H10 O2 S c1cc(ccc1O....
288 5DR2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
289 3DJ5 - AK5 C21 H20 Br N5 O3 S COc1ccc(cc....
290 6R4D - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
291 3UOL ic50 = 3.1 nM 0C7 C17 H13 Cl N8 c1ccc(c(c1....
292 3D14 ic50 = 22 nM AK1 C19 H15 F3 N6 O S2 c1cc(cc(c1....
293 5OSD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
294 5OS2 Kd = 1821 uM A7K C13 H21 N2 O c1ccc(c(c1....
295 4BN1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
296 2NP8 ic50 = 42 nM CC3 C21 H18 F3 N5 O c1cc(cc(c1....
297 5ORR ic50 = 899 uM A5Q C9 H6 F3 N3 S c1cc(ccc1c....
298 4JBQ - VX6 C23 H28 N8 O S Cc1cc([nH]....
299 5OS3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
300 5DRD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
301 5DPV - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
302 5ORZ ic50 = 245 uM A6W C10 H9 N O2 S2 COC(=O)c1c....
303 4UYN ic50 = 2 nM Y3M C25 H22 N4 O4 S CCOC(=O)c1....
304 5DT3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
305 2WTV Ki = 1.8 nM ZZL C25 H15 Cl F2 N4 O2 c1cc(c(c(c....
306 6HJK ic50 = 25 nM G7W C25 H20 F4 N6 O2 CC(C)n1c2c....
307 3O50 - LJE C24 H17 F3 N4 O2 Cc1cc(ccc1....
308 2J4Z ic50 = 65 nM 626 C23 H24 N6 O2 S CN1CCN(CC1....
309 3LAU ic50 = 0.044 uM OFI C17 H17 N3 O2 CCCC(=O)Nc....
310 3DAJ ic50 = 2.9 uM FXG C22 H29 N7 O2 CCCCNC(=O)....
311 4JBO ic50 = 24 nM WPH C31 H32 N6 O3 CN(C)CCOc1....
312 5ORW Kd = 796 uM A6E C13 H16 F N O2 S c1cc(ccc1O....
313 2C6D - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
314 5OS0 Kd = 2792 uM A6Z C12 H15 Cl N3 c1cc(cc(c1....
315 3K5U ic50 = 309 nM PFQ C20 H17 N3 O2 c1ccc(cc1)....
316 4KS7 - 7KC C25 H30 N8 O S Cc1nc2ccsc....
317 4KS8 - B49 C22 H27 F N4 O2 CCN(CC)CCN....
318 4DGN ic50 = 0.35 uM LU2 C15 H10 O6 c1cc(c(cc1....
319 1M2Q - MNX C13 H7 N O6 c1cc(c2c(c....
320 2OXY - K17 C7 H2 Br4 N2 c1[nH]c2c(....
321 1M2R - MNY C14 H10 N2 O4 c1cc(c2c(c....
322 3KXN - K8X C7 H2 I4 N2 c1[nH]c2c(....
323 6QS5 ic50 = 0.57 uM JGB C10 H8 N2 O3 c1cc(c(cc1....
324 1ZOE Ki = 0.04 uM K25 C9 H7 Br4 N3 CN(C)c1[nH....
325 2PVL Ki = 0.024 uM P55 C18 H20 N8 CCN1CCN(CC....
326 1LP4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
327 2PVN Ki = 0.00035 uM P63 C20 H16 N8 O CC(=O)Nc1c....
328 3KXG - K6X C7 H Br5 N2 c12c(c(c(c....
329 3BE9 Ki = 24 nM P04 C19 H21 N7 O c1cc2cc(c1....
330 2OXX - K22 C7 H2 Br4 N2 S c12c(c(c(c....
331 3KXM - K74 C11 H9 Br4 N3 O S CNC(=O)CSc....
332 1LR4 - BEN C7 H8 N2 [H]/N=C(c1....
333 1OM1 Ki = 0.17 uM IQA C17 H12 N2 O3 c1ccc2c(c1....
334 1ZOH Ki = 0.1 uM K44 C10 H7 Br4 N3 C[N@@]1CCn....
335 2PVK Ki = 0.008 uM P45 C19 H14 Cl N7 c1ccc(cc1)....
336 1DAY - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
337 3EH9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
338 1IG1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
339 5AUW ic50 = 8.9 uM QUE C15 H10 O7 c1cc(c(cc1....
340 5AV2 - KMP C15 H10 O6 c1cc(ccc1C....
341 5AUU ic50 = 21 uM LU2 C15 H10 O6 c1cc(c(cc1....
342 3EHA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
343 5AV3 - KMP C15 H10 O6 c1cc(ccc1C....
344 5AUT Kd = 6.7 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
345 5AV0 ic50 = 280 uM 47X C15 H10 O5 c1cc(c(cc1....
346 1JKK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
347 3F5U - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
348 5AV4 - GEN C15 H10 O5 c1cc(ccc1C....
349 5AUX ic50 = 10 uM KMP C15 H10 O6 c1cc(ccc1C....
350 5AUV ic50 = 31 uM AGI C15 H10 O5 c1cc(ccc1C....
351 2XK6 - EQH C18 H21 N3 O2 S c1csc(c1C2....
352 2W5A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
353 5M55 ic50 = 0.24 uM 7GG C17 H20 N6 CCN(CC)/C=....
354 2XNM ic50 = 0.16 uM WGZ C27 H27 F3 N4 O3 S C[C@H](c1c....
355 2XKF ic50 = 0.87 uM BX1 C19 H24 N4 O5 COc1cc(cc(....
356 2JAV ic50 ~ 8 uM 5Z5 C17 H16 Cl N3 O2 Cc1c([nH]c....
357 5M53 ic50 = 0.62 uM 7GJ C21 H26 N6 O2 CN(C)C(=O)....
358 2XK8 ic50 = 2.4 uM 5R1 C21 H21 N3 O6 COc1cc(ccc....
359 2WQO - VGK C21 H20 N2 O5 COc1cc(cc(....
360 2XKE ic50 = 4.2 uM WI2 C17 H20 N4 O3 COc1cccc(c....
361 2XNN - 430 C21 H16 F3 N3 O2 S C[C@H](c1c....
362 2XK7 ic50 = 1.5 uM 30E C21 H28 N4 O5 CC[C@H]1C[....
363 1Z5M ic50 = 30 nM LI8 C23 H31 Br N8 O3 CC(C)(C(=O....
364 5HKM ic50 = 0.013 uM 61Y C16 H15 N7 CCc1cc(nc(....
365 3QD0 ic50 = 0.00000001 M 3Q4 C24 H26 N8 O C[C@@H]1CC....
366 3ORZ - BI4 C27 H26 N4 O2 C[N@]1CCC[....
367 5LVN Kd = 20 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
368 2XCH ic50 = 374 nM CKG C22 H25 N7 O c1c2c(nc(n....
369 4AW0 - MJF C18 H15 Cl O5 c1ccc(cc1)....
370 3OTU - BI4 C27 H26 N4 O2 C[N@]1CCC[....
371 3QCX ic50 = 0.00000001 M 3Q2 C16 H19 N7 O C[C@@H]1CO....
372 1UU3 ic50 = 0.75 uM LY4 C28 H28 N4 O3 CN(C)C[C@@....
373 5LVL Kd = 1.25 uM 537 C14 H8 N2 O c1ccc2c(c1....
374 3QC4 ic50 = 0.002 uM MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
375 3QCY ic50 = 0.00000001 M 3Q3 C22 H22 N8 O2 c1ccc(cc1)....
376 1UU8 ic50 = 9 uM BI1 C25 H24 N4 O2 CN(C)CCCn1....
377 4CT1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
378 4A07 - AZ7 C17 H13 Cl3 N2 O2 c1cc(ccc1[....
379 2X39 ic50 = 30 nM X39 C19 H21 Cl N6 O c1cc(ccc1C....
380 3E87 - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
381 4QNA ic50 = 0.023 uM X11 C9 H9 N5 O c1ccc(c(c1....
382 4QMO ic50 = 0.019 uM 34L C13 H8 N4 O S c1cc2c(c3c....
383 4QMW ic50 = 0.086 uM KS1 C17 H17 N7 c1c[nH]c2c....
384 3A7H - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
385 4QML - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
386 4QO9 ic50 = 0.16 uM 627 C26 H30 N6 O3 CN1CCN(CC1....
387 4QMQ ic50 = 0.26 uM 34U C24 H27 N5 O2 COCCOc1ccc....
388 4QMY ic50 = 0.004 uM STU C28 H26 N4 O3 C[C@@]12[C....
389 3A7J - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
390 4W8D - 3JA C14 H16 N6 O Cn1cc(cn1)....
391 4QMN ic50 = 0.003 uM DB8 C26 H29 Cl2 N5 O3 CN1CCN(CC1....
392 4QMS ic50 = 7.4 uM 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
393 4QMV ic50 = 0.023 uM 34W C23 H25 F3 N6 O2 CC(=O)NCC(....
394 3A7I - ADE C5 H5 N5 c1[nH]c2c(....
395 6ISJ - 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
396 4EL9 - AFE C21 H20 O10 C[C@H]1[C@....
397 5D9L ic50 = 0.024 uM 583 C15 H12 N2 O2 c1cc(ccc1c....
398 2XK9 ic50 = 0.03 nM XK9 C18 H17 N7 O4 C/C(=NNC(=....
399 2YCS ic50 = 1.36 nM NXP C18 H18 N6 O C/C(=NNC(=....
400 2WTI ic50 = 0.092 uM WTI C18 H15 N3 O3 S c1cc(ccc1c....
401 2YIR ic50 = 0.17 nM YIR C20 H19 N7 O3 [H]/N=C(N)....
402 2XBJ ic50 = 0.86 uM XBJ C23 H27 F N4 O4 CC(C)([C@@....
403 2XM9 ic50 = 0.009 uM LWH C21 H20 N6 O c1ccc2c(c1....
404 2YIQ ic50 = 12.67 nM YIQ C20 H19 N7 O C/C(=NNC(=....
405 2CN5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
406 3HZT - J60 C22 H27 Cl N4 O2 CCN(CC)CCN....
407 4FG8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
408 5K00 ic50 = 7.1 nM 6PV C32 H34 N6 O4 COc1cccc(c....
409 5MAG - 7KC C25 H30 N8 O S Cc1nc2ccsc....
410 5IHC ic50 = 0.013 uM 6BB C20 H21 F N4 O c1ccc(c(c1....
411 2F57 - 23D C19 H24 Cl N7 CCn1cnc2c1....
412 5L2S - 6ZV C27 H32 F2 N8 CCN1CCN(CC....
413 4AUA ic50 = 7.2 uM 4AU C12 H9 N3 O c1ccc2c(c1....
414 6BUU - GLY ARG PRO ARG THR THR ZXW PHE ALA GLU n/a n/a
415 3QKM ic50 = 0.038 uM SM9 C31 H43 N5 O4 S CCOCCN(C[C....
416 3CQU ic50 = 151 nM CQU C15 H13 N7 Cc1[nH]c(n....
417 2WEI ic50 = 3.4 nM VGG C17 H21 N5 Cc1cccc(c1....
418 3C0G - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
419 3MFR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
420 4OTI ic50 = 43 nM MI1 C16 H20 N6 O C[C@@H]1CC....
421 6QF4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
422 6HMB - 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
423 3OFM - 4B0 C9 H7 Br4 N3 O C(Cn1c2c(c....
424 6HMC - FXB C21 H21 N O3 CC(C)n1c2c....
425 5YF9 - NIO C6 H5 N O2 c1cc(cnc1)....
426 5ONI - 9YE C23 H25 N O3 CC(C)n1c2c....
427 3WF7 ic50 = 206 nM FS9 C18 H17 F3 N6 O c1cc(cc(c1....
428 4L3J - 5FI C19 H21 F3 N6 CCc1cncnc1....
429 3WF6 ic50 = 33 nM FZ9 C18 H16 N6 c1ccc2c(c1....
430 4AU8 ic50 = 551 nM Z3R C11 H8 N2 O2 S3 c1ccc2c(c1....
431 6B16 Ki = 32 nM C7Y C19 H20 N8 C[C@@H](c1....
432 5DFP Ki = 22 nM 59U C28 H32 Cl N7 O CCN1c2c(cn....
433 3FXZ ic50 = 130 nM FLL C30 H18 Cl F N5 O4 Ru c1ccc(cc1)....
434 5IME Ki = 4.6 nM 6BZ C22 H22 Cl N7 O2 CC1=NC=CN(....
435 4ZY6 Ki = 5 nM 4T6 C18 H17 Cl N8 c1cc2c(c(c....
436 3Q53 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
437 4EQC ic50 = 0.008 uM XR1 C29 H28 Cl N7 O S CCN1c2c(cn....
438 4ZJJ Kd = 9.9 nM 4OR C24 H29 Cl F N5 O CCN1c2ccc(....
439 5KBR ic50 = 260 nM IPW C22 H20 Cl N5 O c1cc(ccc1C....
440 4ZLO ic50 = 54 uM 4PV C18 H18 F2 N4 CN1CCN(CC1....
441 4ZJI Kd = 340 nM 4OQ C20 H22 Cl F N4 CCN1c2ccc(....
442 5DEY Ki = 3.7 nM 59T C25 H25 Cl N6 O3 Cc1cccc(n1....
443 3Q4Z - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
444 4ZY5 Ki = 26 nM 4T5 C17 H25 N7 c1cnc(nc1N....
445 5JZJ - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
446 3SLS - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
447 5AX9 ic50 = 8 nM 4KT C24 H24 N4 O3 COc1ccc(cc....
448 2J7T - 274 C28 H30 Cl N5 O4 S Cc1c([nH]c....
449 4JQE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
450 4MWH - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
451 4LFI - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
452 3GGF - GVD C22 H19 N7 c1ccc2c(c1....
453 4U44 ic50 = 0.008 uM 3D9 C17 H13 N5 c1ccc(cc1)....
454 4RVT ic50 = 1.9 uM 3XM C17 H19 N O4 CCCCCC(=O)....
455 4OBO ic50 = 0.077 uM 2QV C14 H10 Cl N3 c1cc(cc(c1....
456 3DAK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
457 3EQC - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
458 3EQI - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
459 1QL6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
460 1PHK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
461 3M2W ic50 < 0.003 uM L8I C23 H21 F N4 O CN1CC2(C1)....
462 3BHY - 7CP C18 H18 Cl2 N4 O Cn1c2c(ccc....
463 2J90 - IZA C18 H16 F N3 O CC(C)(C)c1....
464 5VJA - DUK C14 H12 Cl N5 O2 S C[C@H](C(=....
465 5A6N ic50 = 2.1 uM U7E C7 H7 N5 O2 S c1cc(cc(c1....
466 6CMJ ic50 = 5 nM F6J C24 H22 N2 O2 CC(C)Cc1cc....
467 2VN9 - GVD C22 H19 N7 c1ccc2c(c1....
468 4EJN ic50 = 0.005 uM 0R4 C33 H26 F N7 O2 CC(=O)Nc1c....
469 4WNO ic50 = 160 nM 3RF C20 H19 N7 c1ccc2c(c1....
470 4WNP ic50 = 8 nM 3RJ C22 H20 N8 c1ccc2c(c1....
471 6QAS - 34W C23 H25 F3 N6 O2 CC(=O)NCC(....
472 6MNH - JVD C12 H16 N4 O C[C@H](C(C....
473 5CI7 ic50 = 120 nM 51W C18 H24 I N7 O c1cc(cc(c1....
474 2V7O - DRN C25 H23 N5 O2 S [H]/N=C(/N....
475 2UV2 - GVD C22 H19 N7 c1ccc2c(c1....
476 2JFL - DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
477 3AQV - TAK C24 H25 N5 O c1cc(ccc1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KMP; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 KMP 1 1
2 QUE 0.678571 0.967742
3 MYC 0.642857 0.967742
4 MRI 0.603448 1
5 IRH 0.59375 0.909091
6 CC6 0.532258 1
7 AFE 0.48 0.857143
8 AGI 0.444444 0.933333
9 GEN 0.4375 0.935484
10 J8G 0.426471 0.852941
11 SL0 0.418605 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YAK; Ligand: OSV; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 2yak.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 6A1G 9OL 36.4912
2 6FYV 3NG 45.614
3 2GU8 796 47.3684
4 2BPM 529 49.8246
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