Receptor
PDB id Resolution Class Description Source Keywords
4AU8 1.9 Å EC: 2.7.11.22 CRYSTAL STRUCTURE OF COMPOUND 4A IN COMPLEX WITH CDK5, SHOWING AN UNUSUAL BINDING MODE TO THE HINGE REGION VIA A W ATER MOLECULE HOMO SAPIENS TRANSFERASE CDK2 ALZHEIMER DISEASE
Ref.: SYNTHESIS AND STRUCTURE-ACTIVITY RELATIONSHIP OF 4-BENZOTHIAZOL-2-YL)-THIOPHENE-2-SULFONAMIDES AS CYCL DEPENDENT KINASE 5 (CDK5)/P25 INHIBITORS. BIOORG.MED.CHEM.LETT. V. 22 5919 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:1292;
A:1291;
B:1290;
B:1291;
A:1290;
A:1292;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
Z3R B:1293;
A:1293;
Valid;
Valid;
none;
none;
ic50 = 551 nM
296.388 C11 H8 N2 O2 S3 c1ccc...
IMD B:1294;
Invalid;
none;
submit data
69.085 C3 H5 N2 c1c[n...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AU8 1.9 Å EC: 2.7.11.22 CRYSTAL STRUCTURE OF COMPOUND 4A IN COMPLEX WITH CDK5, SHOWING AN UNUSUAL BINDING MODE TO THE HINGE REGION VIA A W ATER MOLECULE HOMO SAPIENS TRANSFERASE CDK2 ALZHEIMER DISEASE
Ref.: SYNTHESIS AND STRUCTURE-ACTIVITY RELATIONSHIP OF 4-BENZOTHIAZOL-2-YL)-THIOPHENE-2-SULFONAMIDES AS CYCL DEPENDENT KINASE 5 (CDK5)/P25 INHIBITORS. BIOORG.MED.CHEM.LETT. V. 22 5919 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4AU8 ic50 = 551 nM Z3R C11 H8 N2 O2 S3 c1ccc2c(c1....
70% Homology Family (156)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 3PXQ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
2 2R3N ic50 = 70 nM SCZ C21 H19 N5 c1ccc(cc1)....
3 1H0V - UN4 C10 H12 N6 O2 c1[nH]c2c(....
4 4NJ3 Ki = 0.14 uM 2KD C27 H21 Cl N2 O6 COC(=O)[C@....
5 1JSV - U55 C10 H11 N5 O2 S c1cc(ccc1N....
6 1OIQ ic50 = 2.9 uM HDU C14 H13 N5 O Cc1c(n2ccc....
7 2W17 ic50 = 0.002 uM I19 C24 H30 F N7 O Cc1ncc(n1C....
8 2VTP ic50 = 0.003 uM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
9 1JVP ic50 = 1.6 uM LIG C15 H11 N3 c1ccc-2c(c....
10 1FVT - 106 C14 H9 Br N4 O3 S c1cc(ccc1/....
11 4KD1 - 1QK C21 H29 N6 O2 CCc1cnn2c1....
12 3LE6 ic50 = 0.035 uM 2BZ C17 H10 Cl N5 O2 Cc1c-2nc(c....
13 2VTI ic50 = 0.66 uM LZ3 C14 H12 N4 O3 S c1ccc2c(c1....
14 3LFS Ki = 2.5 uM A07 C17 H16 Cl N3 O CCCC(=O)Nc....
15 1PXI - CK1 C8 H5 Cl2 N3 S c1cnc(nc1c....
16 4LYN - 1YG C20 H23 N3 O2 S2 C[C@@H](c1....
17 1YKR ic50 = 0.56 uM 628 C20 H14 Cl2 N4 O3 S c1cc(c(c(c....
18 1PXN Ki ~ 0.32 uM CK6 C15 H15 N5 O S Cc1c(sc(n1....
19 2R3J ic50 = 10 nM SCJ C18 H14 Br N5 c1ccc(cc1)....
20 3IG7 ic50 = 9 nM EFP C18 H22 N4 O3 CC(=O)NC1C....
21 2VTS ic50 = 0.03 uM LZC C16 H23 N7 CC(C)Nc1cc....
22 1P2A ic50 = 12 nM 5BN C17 H15 F N4 O c1cc([nH]c....
23 2BHE ic50 = 1 uM BRY C16 H9 Br N2 O2 c1ccc2c(c1....
24 3UNK ic50 = 15 uM 0BY C17 H13 Cl N4 O2 c1ccc(c(c1....
25 2VTQ ic50 = 0.14 uM LZA C16 H17 F2 N5 O2 c1cc(c(c(c....
26 2C68 ic50 = 1.8 uM CT6 C18 H15 Br N5 c1cc(cc(c1....
27 3TIZ - 3TI C17 H13 N O2 c1ccc2c(c1....
28 3PXY ic50 = 5.9 uM JWS C10 H11 N5 O2 COc1ccc(c(....
29 2R3M ic50 = 10 nM SCX C19 H17 F2 N7 CCc1cnn2c1....
30 5JQ5 Kd = 2341 nM I74 C22 H30 N6 O CC(C)c1cnn....
31 2C6O - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
32 1V1K Ki = 35 uM 3FP C22 H23 F4 N5 O2 CN(C)C[C@H....
33 2VTJ ic50 = 1.9 uM LZ4 C10 H9 Cl N4 O2 S c1cc(ccc1N....
34 3EZV - EZV C25 H25 N7 CN1CCN(CC1....
35 3PXZ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
36 1W0X - OLO C15 H18 N6 O Cn1cnc2c1n....
37 2XMY Ki = 0.11 nM CDK C18 H21 N5 O4 S2 CC1=C(SC(=....
38 2UZO ic50 = 18 uM C62 C14 H10 N2 O5 S2 c1cc(ccc1c....
39 1KE7 ic50 = 8.9 nM LS3 C20 H15 N3 O4 S c1cc2c(cc1....
40 1DM2 - HMD C11 H10 Br N5 O2 C1CNC(=O)C....
41 1DI8 ic50 = 1 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
42 5JQ8 - I73 C22 H30 N6 O CC(C)c1cnn....
43 1GIJ - 2PU C19 H22 N6 O2 c1cc2c(c(c....
44 2R3P ic50 = 900 nM 3SC C19 H12 Cl2 N6 S c1cc(c(c(c....
45 1KE8 ic50 = 1000 nM LS4 C18 H14 N4 O3 S2 c1ccc2c(c1....
46 2C6I ic50 = 11 uM DT1 C18 H22 N6 O3 S c1cc(ccc1N....
47 1PXP Ki ~ 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
48 2UZN ic50 = 0.03 uM C96 C15 H13 N3 O4 S2 [H]/N=C/1N....
49 2B55 ic50 = 96 nM D31 C24 H31 N5 O2 c1cc-2c(c(....
50 5K4J - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
51 3PJ8 - 404 C19 H26 N6 O CC[C@H](CO....
52 3LFQ - A28 C17 H15 F2 N3 O CCCC(=O)Nc....
53 2W05 ic50 = 0.001 uM FRT C20 H26 N6 O3 S Cc1ncc(n1C....
54 2XNB Ki = 149 nM Y8L C19 H22 N6 O S CC1=C(SC(=....
55 1HCK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
56 5IEX - 6AF C17 H21 Br N4 O3 S C[C@H]([C@....
57 2R3H ic50 = 20000 nM SCE C13 H13 N5 Cc1cnc2n1c....
58 3LFN Ki = 3160 nM A27 C23 H21 N3 O2 CCCC(=O)Nc....
59 3PY1 Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
60 2A4L ic50 = 0.4 uM RRC C19 H26 N6 O CC[C@H](CO....
61 1Y8Y ic50 = 2 uM CT7 C13 H11 Cl N4 O2 S CS(=O)(=O)....
62 6GUH Kd = 26 nM FB8 C18 H21 N5 O2 S Cc1ncc(n1C....
63 1OIR ic50 = 0.032 uM HDY C23 H26 N6 O2 Cc1c(n2ccc....
64 1PXJ - CK2 C9 H10 N4 S Cc1c(sc(n1....
65 2VTO ic50 = 0.14 uM LZ8 C17 H13 F N4 O2 c1ccc(cc1)....
66 2BTR ic50 = 95 nM U73 C13 H15 N3 O S CC(C)C1=CN....
67 2VTA ic50 = 185 uM LZ1 C7 H6 N2 c1ccc2c(c1....
68 3EZR - EZR C26 H27 N7 O CN1CCN(CC1....
69 3ULI ic50 = 0.07 uM 1N3 C21 H25 Br N6 O2 COc1ccc(cc....
70 2DS1 ic50 = 6.4 nM 1CD C22 H21 N5 O3 C[C@@H]1C[....
71 5FP5 - 1Y6 C7 H5 F O2 c1cc(ccc1C....
72 2VTH ic50 = 120 uM LZ2 C10 H9 N O3 S c1cc2c(ccc....
73 1KE5 ic50 = 560 nM LS1 C16 H15 N3 O3 S CNS(=O)(=O....
74 3FZ1 - B98 C13 H15 N3 O2 S COc1ccc2c(....
75 1WCC ic50 = 350 uM CIG C4 H4 Cl N3 c1c(nc(cn1....
76 1PXO Ki = 2 nM CK7 C14 H12 N6 O2 S Cc1c(sc(n1....
77 1H00 ic50 = 38 uM FAP C21 H23 F2 N5 O2 CN(C)C[C@@....
78 2R3R - 6SC C18 H14 Br N5 c1ccc(cc1)....
79 1B39 Kd = 0.12 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
80 3PXF Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
81 3TI1 - B49 C22 H27 F N4 O2 CCN(CC)CCN....
82 2R3G ic50 = 800 nM SC9 C18 H14 F N5 c1ccc(c(c1....
83 2C69 ic50 = 26 uM CT8 C17 H14 Br N6 c1cc(cc(c1....
84 2VTM ic50 ~ 1 mM LZM C7 H4 N4 c1cnc2c(cn....
85 4ERW - STU C28 H26 N4 O3 C[C@@]12[C....
86 1E1V Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
87 2VV9 ic50 = 0.017 uM IM9 C23 H29 N7 O2 Cc1ncc(n1C....
88 5IEV - R0N C18 H23 F3 N4 O3 S C[C@H]([C@....
89 4D1X - ESJ C11 H8 N2 O3 S2 c1cc2c(cc1....
90 5MHQ - 8QT C19 H27 N7 O CC[C@@H]([....
91 2BTS ic50 = 20 nM U32 C12 H15 N3 O2 S2 CC(C)c1cnc....
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 2R3Q - 5SC C19 H16 Br N5 O Cc1ccccc1c....
98 1OIT ic50 < 0.003 uM HDT C17 H14 N6 O2 S c1ccn2c(c1....
99 3NS9 ic50 = 0.003 uM NS9 C20 H27 N5 O3 CC(C)c1cnn....
100 1H01 ic50 = 22 uM FAL C21 H23 Cl2 N5 O2 CN(C)C[C@H....
101 2EXM - ZIP C10 H13 N5 CC(=CCNc1c....
102 4BGH ic50 = 4 nM 3I6 C13 H16 Br N5 O3 S C[C@H](CO)....
103 2R3F ic50 = 500 nM SC8 C18 H13 Cl2 N5 c1cc(c(c(c....
104 1GII - 1PU C17 H16 N4 O2 c1ccnc(c1)....
105 2R64 ic50 = 0.03 uM 740 C23 H27 N5 O3 S c1cc(ccc1C....
106 5A14 - LQ5 C24 H26 F3 N7 O2 CN1CCN(CC1....
107 2C6L ic50 = 0.27 uM DT4 C17 H22 N8 O2 S c1cc(ccc1N....
108 2W06 - FRV C18 H20 N6 O2 S Cc1ncc(n1C....
109 4EZ7 - STU C28 H26 N4 O3 C[C@@]12[C....
110 5D1J ic50 = 48 nM 56H C17 H24 N4 O2 S2 CC(C)(C)c1....
111 5IEY - 6AE C14 H19 N5 O3 S C[C@H]([C@....
112 2VTT ic50 = 0.044 uM LZD C16 H17 F2 N5 O2 c1cc(c(c(c....
113 2VU3 ic50 = 0.047 uM LZE C16 H17 Cl2 N5 O2 c1cc(c(c(c....
114 2B54 - D05 C20 H15 Cl3 N4 O3 CCc1c2c(n(....
115 1GZ8 - MBP C10 H13 N5 O2 CC(C)C(=O)....
116 3PY0 ic50 = 0.13 uM SU9 C13 H11 N3 O2 COc1ccc2c(....
117 2VTR ic50 = 1.5 uM LZB C10 H10 Cl N5 CC(C)Nc1cc....
118 1E1X Ki = 1.3 uM NW1 C11 H17 N5 O2 C1CCC(CC1)....
119 3UNJ ic50 = 11 uM 0BX C17 H14 N4 O2 c1ccc(cc1)....
120 2A0C - CK9 C19 H26 N6 O2 CC[C@H](CO....
121 3TIY - TIY C11 H8 O5 c1c2c(c(c(....
122 2R3I ic50 = 1000 nM SCF C18 H14 F N5 c1ccc(c(c1....
123 1VYZ ic50 = 290 nM N5B C13 H13 N3 O c1ccc(cc1)....
124 3WBL ic50 = 23 uM PDY C20 H26 N6 O CCOc1ccc(c....
125 4RJ3 ic50 = 93 nM 3QS C22 H28 N6 O COC1CCN(CC....
126 2VTN ic50 = 0.85 uM LZ7 C12 H11 F N4 O2 CC(=O)Nc1c....
127 1AQ1 - STU C28 H26 N4 O3 C[C@@]12[C....
128 2C6M ic50 = 0.35 uM DT5 C17 H20 N6 O3 S c1cc(ccc1N....
129 2R3L ic50 = 100 nM SCW C18 H14 Br N5 c1ccc(cc1)....
130 1H08 - BYP BWP n/a n/a
131 1B38 Kd = 0.254 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
132 2B52 ic50 = 8 nM D42 C21 H23 N7 O2 S Cc1c(sc(n1....
133 1PXL - CK4 C16 H13 F3 N4 S Cc1c(sc(n1....
134 3S2P ic50 = 0.068 uM PMU C17 H22 N4 O3 CC(C)c1cc(....
135 2R3O ic50 = 600 nM 2SC C19 H17 N5 O c1ccc(cc1)....
136 3IGG ic50 = 95 nM EFQ C16 H19 N3 O3 COc1ccc(cc....
137 1R78 ic50 = 3 nM FMD C20 H20 F N3 O4 C[C@H]([C@....
138 2FVD Ki = 0.003 uM LIA C18 H21 F2 N5 O4 S COc1ccc(c(....
139 2VTL ic50 = 97 uM LZ5 C10 H9 N3 O c1ccc(cc1)....
140 1KE9 ic50 = 660 nM LS5 C16 H15 N5 O3 S c1ccc2c(c1....
141 1PYE ic50 = 0.32 uM PM1 C21 H13 F2 N3 O2 c1ccc(cc1)....
142 4EZ3 - 0S0 C11 H10 N4 O4 S c1cc(ccc1/....
143 1H07 ic50 = 3 uM MFP C24 H27 Br N6 O2 Cc1ccc(c(c....
144 2B53 ic50 = 0.6 uM D23 C19 H19 F3 N4 CC(C)(C)Nc....
145 6GUK Kd = 725 nM FC8 C19 H24 Cl N7 CCn1cnc2c1....
146 2DUV ic50 = 0.087 uM 371 C19 H17 N O7 S Cc1cc2c(c(....
147 4D1Z - WG8 C13 H10 N2 O3 S c1cc2ccc(n....
148 4ACM Ki = 210 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
149 2C5Y ic50 = 0.25 uM MTW C19 H15 N7 O2 c1cc(cc(c1....
150 2R3K ic50 = 100 nM SCQ C18 H14 Br N5 c1ccc(cc1)....
151 2V0D - C53 C9 H7 N3 O S [H]/N=C1/N....
152 2W1H ic50 = 0.052 uM L0F C17 H13 N5 O c1ccc(cc1)....
153 1Y91 ic50 = 0.059 uM CT9 C23 H33 N7 O2 S CC(C)c1cnn....
154 4AU8 ic50 = 551 nM Z3R C11 H8 N2 O2 S3 c1ccc2c(c1....
155 1V0P ic50 = 0.13 uM PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
156 1V0O ic50 = 5.5 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
50% Homology Family (420)
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 2XF0 ic50 = 30 uM 4UB C15 H11 N5 c1ccc(cc1)....
5 2YM6 ic50 = 0.88 uM YM6 C14 H16 N6 O c1cncc2c1c....
6 6FCK ic50 = 0.031 uM D4Z C20 H22 N4 O c1ccc(cc1)....
7 4QYG ic50 = 0.0041 uM 3DW C22 H21 N5 O2 CN1CCN(CC1....
8 3TKH ic50 = 47 nM 07S C23 H27 N7 O2 S c1cc(cnc1)....
9 2XEZ ic50 = 1.5 uM XEZ C12 H9 N7 c1c[nH]nc1....
10 2HXL ic50 = 12 nM 422 C23 H24 N6 c1cc2c(cc1....
11 5OQ7 ic50 = 0.8743 uM A0Q C24 H26 N4 O2 CN1CCN(CC1....
12 5F4N ic50 = 2.2 nM 5UY C17 H19 N7 O3 COC(=O)c1c....
13 2E9N ic50 = 6.2 nM 76A C29 H27 N3 O3 c1cc(ccc1c....
14 2YM3 ic50 = 1.2 uM YM3 C14 H19 N5 O3 CCOC(=O)c1....
15 2YDI - YDI C16 H20 N4 O3 S CN(C)CCOc1....
16 5OP5 ic50 = 0.4964 uM 3FE C17 H15 N5 O c1cc(cc(c1....
17 3NLB ic50 = 35 nM 5BE C21 H28 N6 O Cc1c(c([nH....
18 3JVR Ki = 1.89 uM AGX C16 H13 Cl2 N3 O2 C[C@@H](c1....
19 2WMX ic50 = 0.86 uM ZY6 C17 H19 N5 O c1ccc(cc1)....
20 2C3J Ki = 0.659 uM DBQ C11 H11 N5 O2 c1c[nH]c2c....
21 2YM7 ic50 = 0.13 uM YM7 C15 H18 N8 c1c(ncnc1N....
22 2X8I ic50 = 0.19 uM X8I C17 H13 N3 O2 CC1=CC2=NN....
23 2YDJ ic50 = 0.005 uM YDJ C17 H19 F N4 O2 S c1cc(cc(c1....
24 4QYE ic50 = 1.2 uM 3DL C17 H12 N2 O3 c1cc(cc(c1....
25 5OP7 - A1K C19 H21 Cl N6 O3 CNc1c2c(c[....
26 5OOP - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
27 5OPR ic50 = 5.8506 uM A3E C21 H26 N6 O CC(C)n1cc(....
28 2BRG ic50 = 6.1 uM DFY C21 H19 N3 O2 CN(CCO)c1c....
29 5OQ5 ic50 = 0.052 uM 4K4 C31 H38 N8 O3 CN1CCN(CC1....
30 2CGU ic50 = 13.4 uM 3A3 C17 H13 N O7 c1cc-2c(cc....
31 2WMR ic50 = 52 uM ZYR C10 H10 N2 O S C1CCc2c(c3....
32 3PA5 ic50 = 2 nM C73 C17 H19 Cl N4 O2 S c1cc(ccc1c....
33 2WMV ic50 = 9.2 uM ZYV C10 H14 N6 O c1[nH]c2c(....
34 5OQ8 ic50 = 4.0577 uM A0Q C24 H26 N4 O2 CN1CCN(CC1....
35 2CGX ic50 = 15.6 uM 3D3 C7 H8 N6 O S c1nc(c2c(n....
36 4QYF - 3DV C17 H13 N3 O3 c1cc(cc(c1....
37 5OPS ic50 = 1.9827 uM A3Q C14 H9 N3 O c1cc(cc(c1....
38 3JVS Ki = 0.146 uM AGY C22 H22 N4 O4 CC(C)(C)c1....
39 2WMW ic50 = 0.39 uM ZYW C11 H14 Br N5 O c1c2c(c(cn....
40 2BR1 Ki = 7.2 uM PFP C22 H21 N3 O4 COc1ccc(cc....
41 2C3L Ki = 0.026 uM IDZ C14 H10 N4 c1ccc2c(c1....
42 5OP2 ic50 = 0.5543 uM A0Q C24 H26 N4 O2 CN1CCN(CC1....
43 2X8E ic50 = 0.014 uM X8E C16 H12 N4 O CC1=CC2=NN....
44 2X8D ic50 = 0.8 uM X8D C11 H9 N3 O CC1=CC2=NN....
45 2YEX ic50 = 0.0001 uM YEX C15 H12 N4 O CC1=CC2=NN....
46 2BRM Ki = 1.3 uM DFZ C20 H18 N4 O c1ccc(cc1)....
47 1NVQ Ki = 5.6 nM UCN C28 H26 N4 O4 C[C@@]12[C....
48 5OOR - STU C28 H26 N4 O3 C[C@@]12[C....
49 3PA4 ic50 = 3 nM C72 C19 H19 Cl N4 O S c1cc(ccc1c....
50 4RVK ic50 = 13.5 nM 3XK C19 H13 N5 O CC(=O)Nc1c....
51 2HOG ic50 = 0.3 nM 710 C24 H25 N7 O c1cc2c(cc1....
52 6FC8 ic50 = 0.012 uM D4Q C19 H19 F N4 O S c1cc(cc(c1....
53 3LFN Ki = 3160 nM A27 C23 H21 N3 O2 CCCC(=O)Nc....
54 3PY1 Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
55 2A4L ic50 = 0.4 uM RRC C19 H26 N6 O CC[C@H](CO....
56 1Y8Y ic50 = 2 uM CT7 C13 H11 Cl N4 O2 S CS(=O)(=O)....
57 6GUH Kd = 26 nM FB8 C18 H21 N5 O2 S Cc1ncc(n1C....
58 1OIR ic50 = 0.032 uM HDY C23 H26 N6 O2 Cc1c(n2ccc....
59 1PXJ - CK2 C9 H10 N4 S Cc1c(sc(n1....
60 2VTO ic50 = 0.14 uM LZ8 C17 H13 F N4 O2 c1ccc(cc1)....
61 2BTR ic50 = 95 nM U73 C13 H15 N3 O S CC(C)C1=CN....
62 2VTA ic50 = 185 uM LZ1 C7 H6 N2 c1ccc2c(c1....
63 3EZR - EZR C26 H27 N7 O CN1CCN(CC1....
64 3ULI ic50 = 0.07 uM 1N3 C21 H25 Br N6 O2 COc1ccc(cc....
65 2DS1 ic50 = 6.4 nM 1CD C22 H21 N5 O3 C[C@@H]1C[....
66 5FP5 - 1Y6 C7 H5 F O2 c1cc(ccc1C....
67 2VTH ic50 = 120 uM LZ2 C10 H9 N O3 S c1cc2c(ccc....
68 1KE5 ic50 = 560 nM LS1 C16 H15 N3 O3 S CNS(=O)(=O....
69 3FZ1 - B98 C13 H15 N3 O2 S COc1ccc2c(....
70 1WCC ic50 = 350 uM CIG C4 H4 Cl N3 c1c(nc(cn1....
71 1PXO Ki = 2 nM CK7 C14 H12 N6 O2 S Cc1c(sc(n1....
72 1H00 ic50 = 38 uM FAP C21 H23 F2 N5 O2 CN(C)C[C@@....
73 2R3R - 6SC C18 H14 Br N5 c1ccc(cc1)....
74 1B39 Kd = 0.12 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
75 3PXF Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
76 3TI1 - B49 C22 H27 F N4 O2 CCN(CC)CCN....
77 2R3G ic50 = 800 nM SC9 C18 H14 F N5 c1ccc(c(c1....
78 2C69 ic50 = 26 uM CT8 C17 H14 Br N6 c1cc(cc(c1....
79 2VTM ic50 ~ 1 mM LZM C7 H4 N4 c1cnc2c(cn....
80 4ERW - STU C28 H26 N4 O3 C[C@@]12[C....
81 1E1V Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
82 2VV9 ic50 = 0.017 uM IM9 C23 H29 N7 O2 Cc1ncc(n1C....
83 5IEV - R0N C18 H23 F3 N4 O3 S C[C@H]([C@....
84 4D1X - ESJ C11 H8 N2 O3 S2 c1cc2c(cc1....
85 5MHQ - 8QT C19 H27 N7 O CC[C@@H]([....
86 2BTS ic50 = 20 nM U32 C12 H15 N3 O2 S2 CC(C)c1cnc....
87 1URW ic50 < 0.003 uM I1P C21 H24 N8 O2 S CN(C)CCCNS....
88 5FP6 - MFZ C11 H7 Cl2 N O c1cc(c2c(c....
89 1CKP - PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
90 1KE6 ic50 = 5.7 nM LS2 C17 H15 N5 O3 S2 CNS(=O)(=O....
91 2C6K ic50 = 0.73 uM DT2 C17 H21 N7 O2 S c1cc(ccc1N....
92 2R3Q - 5SC C19 H16 Br N5 O Cc1ccccc1c....
93 1OIT ic50 < 0.003 uM HDT C17 H14 N6 O2 S c1ccn2c(c1....
94 3NS9 ic50 = 0.003 uM NS9 C20 H27 N5 O3 CC(C)c1cnn....
95 1H01 ic50 = 22 uM FAL C21 H23 Cl2 N5 O2 CN(C)C[C@H....
96 2EXM - ZIP C10 H13 N5 CC(=CCNc1c....
97 4BGH ic50 = 4 nM 3I6 C13 H16 Br N5 O3 S C[C@H](CO)....
98 2R3F ic50 = 500 nM SC8 C18 H13 Cl2 N5 c1cc(c(c(c....
99 1GII - 1PU C17 H16 N4 O2 c1ccnc(c1)....
100 2R64 ic50 = 0.03 uM 740 C23 H27 N5 O3 S c1cc(ccc1C....
101 5A14 - LQ5 C24 H26 F3 N7 O2 CN1CCN(CC1....
102 2C6L ic50 = 0.27 uM DT4 C17 H22 N8 O2 S c1cc(ccc1N....
103 2W06 - FRV C18 H20 N6 O2 S Cc1ncc(n1C....
104 4EZ7 - STU C28 H26 N4 O3 C[C@@]12[C....
105 5D1J ic50 = 48 nM 56H C17 H24 N4 O2 S2 CC(C)(C)c1....
106 5IEY - 6AE C14 H19 N5 O3 S C[C@H]([C@....
107 2VTT ic50 = 0.044 uM LZD C16 H17 F2 N5 O2 c1cc(c(c(c....
108 2VU3 ic50 = 0.047 uM LZE C16 H17 Cl2 N5 O2 c1cc(c(c(c....
109 2B54 - D05 C20 H15 Cl3 N4 O3 CCc1c2c(n(....
110 1GZ8 - MBP C10 H13 N5 O2 CC(C)C(=O)....
111 3PY0 ic50 = 0.13 uM SU9 C13 H11 N3 O2 COc1ccc2c(....
112 2VTR ic50 = 1.5 uM LZB C10 H10 Cl N5 CC(C)Nc1cc....
113 1E1X Ki = 1.3 uM NW1 C11 H17 N5 O2 C1CCC(CC1)....
114 3UNJ ic50 = 11 uM 0BX C17 H14 N4 O2 c1ccc(cc1)....
115 2A0C - CK9 C19 H26 N6 O2 CC[C@H](CO....
116 3TIY - TIY C11 H8 O5 c1c2c(c(c(....
117 2R3I ic50 = 1000 nM SCF C18 H14 F N5 c1ccc(c(c1....
118 1VYZ ic50 = 290 nM N5B C13 H13 N3 O c1ccc(cc1)....
119 3WBL ic50 = 23 uM PDY C20 H26 N6 O CCOc1ccc(c....
120 4RJ3 ic50 = 93 nM 3QS C22 H28 N6 O COC1CCN(CC....
121 2VTN ic50 = 0.85 uM LZ7 C12 H11 F N4 O2 CC(=O)Nc1c....
122 1AQ1 - STU C28 H26 N4 O3 C[C@@]12[C....
123 2C6M ic50 = 0.35 uM DT5 C17 H20 N6 O3 S c1cc(ccc1N....
124 2R3L ic50 = 100 nM SCW C18 H14 Br N5 c1ccc(cc1)....
125 1H08 - BYP BWP n/a n/a
126 1B38 Kd = 0.254 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
127 2B52 ic50 = 8 nM D42 C21 H23 N7 O2 S Cc1c(sc(n1....
128 1PXL - CK4 C16 H13 F3 N4 S Cc1c(sc(n1....
129 3S2P ic50 = 0.068 uM PMU C17 H22 N4 O3 CC(C)c1cc(....
130 2R3O ic50 = 600 nM 2SC C19 H17 N5 O c1ccc(cc1)....
131 3IGG ic50 = 95 nM EFQ C16 H19 N3 O3 COc1ccc(cc....
132 1R78 ic50 = 3 nM FMD C20 H20 F N3 O4 C[C@H]([C@....
133 2FVD Ki = 0.003 uM LIA C18 H21 F2 N5 O4 S COc1ccc(c(....
134 2VTL ic50 = 97 uM LZ5 C10 H9 N3 O c1ccc(cc1)....
135 1KE9 ic50 = 660 nM LS5 C16 H15 N5 O3 S c1ccc2c(c1....
136 1PYE ic50 = 0.32 uM PM1 C21 H13 F2 N3 O2 c1ccc(cc1)....
137 4EZ3 - 0S0 C11 H10 N4 O4 S c1cc(ccc1/....
138 1H07 ic50 = 3 uM MFP C24 H27 Br N6 O2 Cc1ccc(c(c....
139 2B53 ic50 = 0.6 uM D23 C19 H19 F3 N4 CC(C)(C)Nc....
140 6GUK Kd = 725 nM FC8 C19 H24 Cl N7 CCn1cnc2c1....
141 2DUV ic50 = 0.087 uM 371 C19 H17 N O7 S Cc1cc2c(c(....
142 4D1Z - WG8 C13 H10 N2 O3 S c1cc2ccc(n....
143 4ACM Ki = 210 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
144 2C5Y ic50 = 0.25 uM MTW C19 H15 N7 O2 c1cc(cc(c1....
145 2R3K ic50 = 100 nM SCQ C18 H14 Br N5 c1ccc(cc1)....
146 2V0D - C53 C9 H7 N3 O S [H]/N=C1/N....
147 2W1H ic50 = 0.052 uM L0F C17 H13 N5 O c1ccc(cc1)....
148 1Y91 ic50 = 0.059 uM CT9 C23 H33 N7 O2 S CC(C)c1cnn....
149 4FII - ARG PRO LYS PRO LEU VAL ASP PRO n/a n/a
150 4NJD ic50 = 0.79 uM NJD C21 H20 N8 O COc1nc(nc(....
151 4JDK - ARG ARG ARG ARG SER TRP TYR n/a n/a
152 5XVG Ki = 0.009 uM 8FX C20 H22 Cl N7 O C[C@@H]1CN....
153 2ZV2 - 609 C19 H10 N2 O3 c1ccc2c(c1....
154 4ONA ic50 = 0.002 uM UW1 C19 H23 N5 O2 CCOc1ccc2c....
155 4JBV ic50 = 0.003 uM V68 C26 H32 N6 O CC(C)COc1c....
156 3NYV - DTQ C16 H15 N3 O3 COc1cc2c(c....
157 3T3U Ki = 0.0025 uM BK6 C22 H24 N6 O COc1ccc2cc....
158 3KU2 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
159 4M84 ic50 = 0.049 uM 21E C17 H19 N5 O CC(C)(C)n1....
160 3HX4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
161 3UPX Ki = 0.0075 uM B6A C20 H22 N4 O c1ccc(cc1)....
162 3SXF Ki = 0.0025 uM BK5 C20 H21 N5 O CCOc1ccc2c....
163 3T3V Ki = 0.003 uM BK4 C19 H19 N5 O CC(C)n1c2c....
164 3I7B ic50 = 0.066 uM BK1 C19 H19 N5 CC(C)n1c2c....
165 3V5P Ki = 0.011 uM C88 C19 H24 N6 O Cc1cc(ccc1....
166 3V51 - I76 C25 H22 Cl N5 O CC(C)n1c2c....
167 3UPZ - B5A C11 H16 N6 c1c2c(ncnc....
168 3I7C ic50 = 0.018 uM BK2 C19 H19 N5 CC(C)(C)n1....
169 3V5T - UW9 C24 H30 N6 O CCOc1ccc2c....
170 3N51 - BK3 C22 H24 N6 c1ccc2c(c1....
171 5OTO - AQW C24 H23 Cl2 N3 CCc1ccccc1....
172 3AT4 Kd = 2.26 nM CCK C20 H20 N6 O2 CC(C)Nc1cc....
173 3OWJ Ki = 0.86 uM 1EL C17 H14 N2 O2 Cc1c2c(c(c....
174 6EII - B5W C22 H23 Cl N c1ccc(cc1)....
175 5CU0 - 54R C18 H21 Cl N2 O CC(=O)NCCC....
176 5H8E ic50 < 0.003 uM 5Y3 C21 H25 N9 O CC(=O)Nc1c....
177 5OWH - B0K C10 H9 Br4 N3 c1nc2c(n1C....
178 3WAR - NIO C6 H5 N O2 c1cc(cnc1)....
179 5MOE Kd = 500 uM OQC C11 H10 Cl N O c1cc(c(cc1....
180 5OUE - AVZ C18 H19 Cl N3 c1ccc(cc1)....
181 5MOD Kd = 300 uM 86L C10 H14 Cl N O CC(C)Oc1cc....
182 5OWL - B0K C10 H9 Br4 N3 c1nc2c(n1C....
183 5CU3 Kd = 0.32 uM 54S C26 H26 Cl N3 O4 c1ccc(cc1)....
184 5OTR - AU8 C13 H12 Cl2 N c1ccc(cc1)....
185 4KWP Ki = 0.04 uM EXX C12 H10 Br4 N2 O3 c1nc2c(n1[....
186 5OSL - A9K C13 H12 Cl N O c1ccc(c(c1....
187 5N9N Ki = 0.4 nM KC5 C20 H15 Cl2 N O4 COc1ccc(cc....
188 5CSP Kd = 58 uM 54G C8 H8 O3 Cc1ccc(c(c....
189 5CTP - 54R C18 H21 Cl N2 O CC(=O)NCCC....
190 5MOW - BR9 C5 H6 Br N3 c1c(cnc(c1....
191 4UB7 Ki = 2.5 nM 3G5 C16 H8 Br2 O5 c1cc(ccc1C....
192 5MMF - JMB C16 H19 Cl N CCC[NH2+]C....
193 5OTH - AQ8 C25 H26 Cl N3 O CCc1ccccc1....
194 1PJK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
195 3NSZ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
196 5OTI - AOK C25 H26 Cl N3 CCc1ccccc1....
197 3AXW - TID C9 H7 N3 O2 S c1cc(ccc1c....
198 5MO6 - KXZ C19 H21 Cl N2 O3 c1ccc(cc1)....
199 2PVR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
200 3C13 - EMO C15 H10 O5 Cc1cc2c(c(....
201 5CS6 Kd = 630 uM K82 C10 H14 Cl N O CCCOc1ccc(....
202 3PE2 Ki = 0.175 nM E1B C20 H12 N4 O2 C#Cc1cccc(....
203 5CT0 - 54P C16 H18 Cl N O c1ccc(cc1)....
204 5CU6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
205 5M4C - 7EY C16 H14 N2 O2 S2 Cc1ccc(cc1....
206 5MO7 - YRA C16 H17 Cl N2 O c1ccc(cc1)....
207 5N9L Ki = 15 nM 8QH C20 H15 Cl2 N O3 Cc1ccc(cc1....
208 5OT5 - AWK C25 H26 Cl N3 CCc1ccccc1....
209 3OWK ic50 = 1.5 uM 18E C16 H11 Cl N2 O Cc1cnc(c2c....
210 5MMR - H83 C17 H21 Cl N2 c1ccc(cc1)....
211 5MPJ - J2P C15 H17 Cl N CC[NH2+]Cc....
212 5OQU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
213 6GIH - EZN C15 H13 Cl N2 c1cc(c2cc[....
214 5CSV - GAB C7 H7 N O2 c1cc(cc(c1....
215 5MOT - HBD C7 H7 N O2 c1cc(ccc1C....
216 3R0T ic50 = 0.91 nM FU9 C22 H16 F3 N5 O2 c1cc(cc(c1....
217 3PE1 Ki = 0.38 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
218 3JUH - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
219 5CLP - 42J C8 H9 Cl2 N c1cc(c(cc1....
220 5ORH Kd = 41 uM A4N C14 H14 Cl N Cc1ccccc1c....
221 3H30 Ki = 29.2 uM RFZ C12 H12 Cl2 N2 O4 c1c2c(cc(c....
222 2ZJW ic50 = 0.04 uM REF C14 H6 O8 c1c2c-3c(c....
223 5OSZ - AHK C24 H25 Cl N3 CCc1ccccc1....
224 4GRB ic50 = 17 nM 0XG C19 H18 N4 O4 S CN(C)C(=O)....
225 5OT6 - AJK C19 H20 Cl N2 c1ccc(cc1)....
226 6EHK - AUW C24 H23 Cl2 N3 CCc1ccccc1....
227 3MB7 ic50 = 200 nM 14I C16 H8 O6 c1cc2c(cc(....
228 5OS8 - J27 C14 H14 Cl F N Cc1cc(ccc1....
229 5OTY - AUW C24 H23 Cl2 N3 CCc1ccccc1....
230 5OTD - AOW C24 H24 Cl N4 O2 CCc1ccccc1....
231 6GMD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
232 5CVF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
233 5CX9 - 551 C20 H23 Cl N2 O3 COC(=O)CC(....
234 5OUL - AWE C13 H11 Cl F N c1cc(cc(c1....
235 3SHE - I85 C24 H22 F3 N5 O2 c1cc(cc(c1....
236 5IZJ - 6J9 C10 H13 N5 c1c[nH]c2c....
237 3AG9 Ki = 9 nM A02 C40 H70 N18 O9 [H]/N=C(N)....
238 5IZF Kd = 1.7 nM 6J9 AZ1 DAR ACA DAR NH2 n/a n/a
239 2VZ6 - FEF C20 H19 N3 O4 c1ccc2c(c1....
240 2Z7R ic50 = 3 nM STU C28 H26 N4 O3 C[C@@]12[C....
241 4J8M ic50 = 48 nM CJ5 C26 H25 F3 N8 O c1cc(cc(c1....
242 5ORO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
243 5OS4 Kd = 1665 uM A8H C14 H15 N O2 c1ccc(cc1)....
244 6HJJ ic50 = 1.7 uM G7T C26 H24 F4 N6 O2 Cc1cc(ccc1....
245 5ORS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
246 5ORL - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
247 5DR9 - 5E2 C16 H9 Br Cl N O2 c1cc(cc(c1....
248 4DEA ic50 = 256 nM NHI C18 H14 N4 O4 c1cc(ccc1C....
249 5DN3 Kd = 3.77 uM 5DN C16 H9 Br F N O2 c1cc(cc(c1....
250 5ORP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
251 4DEE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
252 5OSE Kd = 681 uM A98 C6 H9 N3 O2 S2 CCSc1nnc(s....
253 5DNR - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
254 3UOD Kd = 49 nM 0C3 C18 H13 F3 N4 O2 c1ccc(c(c1....
255 3EFW - AK8 C25 H21 F3 N6 O2 Cc1cc(ccc1....
256 5DT0 - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
257 3UO4 Kd = 299 nM 0C0 C23 H18 N4 O2 c1ccc(cc1)....
258 3UP2 Kd = 40 nM 0C8 C18 H13 F3 N4 O3 c1ccc(c(c1....
259 5ORX ic50 = 308 uM A6H C11 H8 Cl2 N2 O c1cc(c(c(c....
260 5ORN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
261 5OS5 ic50 = 108 uM A8K C12 H10 O2 S c1cc(ccc1O....
262 5DR2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
263 3DJ5 - AK5 C21 H20 Br N5 O3 S COc1ccc(cc....
264 3UOL ic50 = 3.1 nM 0C7 C17 H13 Cl N8 c1ccc(c(c1....
265 3D14 ic50 = 22 nM AK1 C19 H15 F3 N6 O S2 c1cc(cc(c1....
266 5OSD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
267 5OS2 Kd = 1821 uM A7K C13 H21 N2 O c1ccc(c(c1....
268 4BN1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
269 2NP8 ic50 = 42 nM CC3 C21 H18 F3 N5 O c1cc(cc(c1....
270 5ORR ic50 = 899 uM A5Q C9 H6 F3 N3 S c1cc(ccc1c....
271 4JBQ - VX6 C23 H28 N8 O S Cc1cc([nH]....
272 5OS3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
273 5DRD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
274 5DPV - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
275 5ORZ ic50 = 245 uM A6W C10 H9 N O2 S2 COC(=O)c1c....
276 4UYN ic50 = 2 nM Y3M C25 H22 N4 O4 S CCOC(=O)c1....
277 5DT3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
278 2WTV Ki = 1.8 nM ZZL C25 H15 Cl F2 N4 O2 c1cc(c(c(c....
279 6HJK ic50 = 25 nM G7W C25 H20 F4 N6 O2 CC(C)n1c2c....
280 3O50 - LJE C24 H17 F3 N4 O2 Cc1cc(ccc1....
281 2J4Z ic50 = 65 nM 626 C23 H24 N6 O2 S CN1CCN(CC1....
282 3LAU ic50 = 0.044 uM OFI C17 H17 N3 O2 CCCC(=O)Nc....
283 3DAJ ic50 = 2.9 uM FXG C22 H29 N7 O2 CCCCNC(=O)....
284 4JBO ic50 = 24 nM WPH C31 H32 N6 O3 CN(C)CCOc1....
285 5ORW Kd = 796 uM A6E C13 H16 F N O2 S c1cc(ccc1O....
286 2C6D - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
287 5OS0 Kd = 2792 uM A6Z C12 H15 Cl N3 c1cc(cc(c1....
288 3K5U ic50 = 309 nM PFQ C20 H17 N3 O2 c1ccc(cc1)....
289 4KS7 - X4Z C25 H28 N8 O S Cc1nc2ccsc....
290 4DGN ic50 = 0.35 uM LU2 C15 H10 O6 c1cc(c(cc1....
291 1M2Q - MNX C13 H7 N O6 c1cc(c2c(c....
292 2OXY - K17 C7 H2 Br4 N2 c1[nH]c2c(....
293 1M2R - MNY C14 H10 N2 O4 c1cc(c2c(c....
294 3KXN - K8X C7 H2 I4 N2 c1[nH]c2c(....
295 1ZOE Ki = 0.04 uM K25 C9 H7 Br4 N3 CN(C)c1[nH....
296 2PVL Ki = 0.024 uM P55 C18 H20 N8 CCN1CCN(CC....
297 1LP4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
298 2PVN Ki = 0.00035 uM P63 C20 H16 N8 O CC(=O)Nc1c....
299 3KXG - K6X C7 H Br5 N2 c12c(c(c(c....
300 3BE9 Ki = 24 nM P04 C19 H21 N7 O c1cc2cc(c1....
301 2OXX - K22 C7 H2 Br4 N2 S c12c(c(c(c....
302 3KXM - K74 C11 H9 Br4 N3 O S CNC(=O)CSc....
303 1LR4 - BEN C7 H8 N2 [H]/N=C(c1....
304 1OM1 Ki = 0.17 uM IQA C17 H12 N2 O3 c1ccc2c(c1....
305 1ZOH Ki = 0.1 uM K44 C10 H7 Br4 N3 C[N@@]1CCn....
306 2PVK Ki = 0.008 uM P45 C19 H14 Cl N7 c1ccc(cc1)....
307 1DAY - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
308 3EH9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
309 1IG1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
310 5AUW ic50 = 8.9 uM QUE C15 H10 O7 c1cc(c(cc1....
311 5AV2 - KMP C15 H10 O6 c1cc(ccc1C....
312 5AUU ic50 = 21 uM LU2 C15 H10 O6 c1cc(c(cc1....
313 3EHA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
314 5AV3 - KMP C15 H10 O6 c1cc(ccc1C....
315 5AUT Kd = 6.7 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
316 5AV0 ic50 = 280 uM 47X C15 H10 O5 c1cc(c(cc1....
317 1JKK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
318 3F5U - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
319 5AV4 - GEN C15 H10 O5 c1cc(ccc1C....
320 5AUX ic50 = 10 uM KMP C15 H10 O6 c1cc(ccc1C....
321 5AUV ic50 = 31 uM AGI C15 H10 O5 c1cc(ccc1C....
322 2XK6 - EQH C18 H21 N3 O2 S c1csc(c1C2....
323 2W5A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
324 5M55 ic50 = 0.24 uM 7GG C17 H20 N6 CCN(CC)/C=....
325 2XNM ic50 = 0.16 uM WGZ C27 H27 F3 N4 O3 S C[C@H](c1c....
326 2XKF ic50 = 0.87 uM BX1 C19 H24 N4 O5 COc1cc(cc(....
327 2JAV ic50 ~ 8 uM 5Z5 C17 H16 Cl N3 O2 Cc1c([nH]c....
328 5M53 ic50 = 0.62 uM 7GJ C21 H26 N6 O2 CN(C)C(=O)....
329 2XK8 ic50 = 2.4 uM 5R1 C21 H21 N3 O6 COc1cc(ccc....
330 2WQO - VGK C21 H20 N2 O5 COc1cc(cc(....
331 2XKE ic50 = 4.2 uM WI2 C17 H20 N4 O3 COc1cccc(c....
332 2XNN - 430 C21 H16 F3 N3 O2 S C[C@H](c1c....
333 2XK7 ic50 = 1.5 uM 30E C21 H28 N4 O5 CC[C@H]1C[....
334 1Z5M ic50 = 30 nM LI8 C23 H31 Br N8 O3 CC(C)(C(=O....
335 5HKM ic50 = 0.013 uM 61Y C16 H15 N7 CCc1cc(nc(....
336 3QD0 ic50 = 0.00000001 M 3Q4 C24 H26 N8 O C[C@@H]1CC....
337 3ORZ - BI4 C27 H26 N4 O2 C[N@]1CCC[....
338 5LVN Kd = 20 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
339 2XCH ic50 = 374 nM CKG C22 H25 N7 O c1c2c(nc(n....
340 4AW0 - MJF C18 H15 Cl O5 c1ccc(cc1)....
341 3OTU - BI4 C27 H26 N4 O2 C[N@]1CCC[....
342 3QCX ic50 = 0.00000001 M 3Q2 C16 H19 N7 O C[C@@H]1CO....
343 1UU3 ic50 = 0.75 uM LY4 C28 H28 N4 O3 CN(C)C[C@@....
344 5LVL Kd = 1.25 uM 537 C14 H8 N2 O c1ccc2c(c1....
345 3QC4 ic50 = 0.002 uM MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
346 3QCY ic50 = 0.00000001 M 3Q3 C22 H22 N8 O2 c1ccc(cc1)....
347 1UU8 ic50 = 9 uM BI1 C25 H24 N4 O2 CN(C)CCCn1....
348 4CT1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
349 4A07 - AZ7 C17 H13 Cl3 N2 O2 c1cc(ccc1[....
350 2X39 ic50 = 30 nM X39 C19 H21 Cl N6 O c1cc(ccc1C....
351 3E87 - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
352 4QNA ic50 = 0.023 uM X11 C9 H9 N5 O c1ccc(c(c1....
353 4QMO ic50 = 0.019 uM 34L C13 H8 N4 O S c1cc2c(c3c....
354 4QMW ic50 = 0.086 uM KS1 C17 H17 N7 c1c[nH]c2c....
355 3A7H - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
356 4QML - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
357 4QO9 ic50 = 0.16 uM 627 C26 H30 N6 O3 CN1CCN(CC1....
358 4QMQ ic50 = 0.26 uM 34U C24 H27 N5 O2 COCCOc1ccc....
359 4EL9 - AFE C21 H20 O10 C[C@H]1[C@....
360 5D9L ic50 = 0.024 uM 583 C15 H12 N2 O2 c1cc(ccc1c....
361 2XK9 ic50 = 0.03 nM XK9 C18 H17 N7 O4 C/C(=NNC(=....
362 2YCS ic50 = 1.36 nM NXP C18 H18 N6 O C/C(=NNC(=....
363 2WTI ic50 = 0.092 uM WTI C18 H15 N3 O3 S c1cc(ccc1c....
364 2YIR ic50 = 0.17 nM YIR C20 H19 N7 O3 [H]/N=C(N)....
365 2XBJ ic50 = 0.86 uM XBJ C23 H27 F N4 O4 CC(C)([C@@....
366 2XM9 ic50 = 0.009 uM LWH C21 H20 N6 O c1ccc2c(c1....
367 2YIQ ic50 = 12.67 nM YIQ C20 H19 N7 O C/C(=NNC(=....
368 2CN5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
369 3HZT - J60 C22 H27 Cl N4 O2 CCN(CC)CCN....
370 4FG8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
371 5L2S - 6ZV C27 H32 F2 N8 CCN1CCN(CC....
372 4AUA ic50 = 7.2 uM 4AU C12 H9 N3 O c1ccc2c(c1....
373 5K00 ic50 = 7.1 nM 6PV C32 H34 N6 O4 COc1cccc(c....
374 5MAG - 7KC C25 H30 N8 O S Cc1nc2ccsc....
375 5IHC ic50 = 0.013 uM 6BB C20 H21 F N4 O c1ccc(c(c1....
376 6BUU - GLY ARG PRO ARG THR THR ZXW PHE ALA GLU n/a n/a
377 3QKM ic50 = 0.038 uM SM9 C31 H43 N5 O4 S CCOCCN(C[C....
378 3CQU ic50 = 151 nM CQU C15 H13 N7 Cc1[nH]c(n....
379 2WEI ic50 = 3.4 nM VGG C17 H21 N5 Cc1cccc(c1....
380 3C0G - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
381 3MFR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
382 4OTI ic50 = 43 nM MI1 C16 H20 N6 O C[C@@H]1CC....
383 3OFM - 4B0 C9 H7 Br4 N3 O C(Cn1c2c(c....
384 5YF9 - NIO C6 H5 N O2 c1cc(cnc1)....
385 5ONI - 9YE C23 H25 N O3 CC(C)n1c2c....
386 3WF7 ic50 = 206 nM FS9 C18 H17 F3 N6 O c1cc(cc(c1....
387 4L3J - 5FI C19 H21 F3 N6 CCc1cncnc1....
388 3WF6 ic50 = 33 nM FZ9 C18 H16 N6 c1ccc2c(c1....
389 4AU8 ic50 = 551 nM Z3R C11 H8 N2 O2 S3 c1ccc2c(c1....
390 6B16 Ki = 32 nM C7Y C19 H20 N8 C[C@@H](c1....
391 5DFP Ki = 22 nM 59U C28 H32 Cl N7 O CCN1c2c(cn....
392 3FXZ ic50 = 130 nM FLL C30 H18 Cl F N5 O4 Ru c1ccc(cc1)....
393 5IME Ki = 4.6 nM 6BZ C22 H22 Cl N7 O2 CC1=NC=CN(....
394 4ZY6 Ki = 5 nM 4T6 C18 H17 Cl N8 c1cc2c(c(c....
395 3Q53 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
396 4EQC ic50 = 0.008 uM XR1 C29 H28 Cl N7 O S CCN1c2c(cn....
397 5JZJ - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
398 5AX9 ic50 = 8 nM 4KT C24 H24 N4 O3 COc1ccc(cc....
399 2J7T - 274 C28 H30 Cl N5 O4 S Cc1c([nH]c....
400 4JQE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
401 4MWH - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
402 4LFI - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
403 3GGF - GVD C22 H19 N7 c1ccc2c(c1....
404 4U44 ic50 = 0.008 uM 3D9 C17 H13 N5 c1ccc(cc1)....
405 3DAK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
406 1QL6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
407 1PHK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
408 3M2W ic50 < 0.003 uM L8I C23 H21 F N4 O CN1CC2(C1)....
409 3BHY - 7CP C18 H18 Cl2 N4 O Cn1c2c(ccc....
410 2J90 - IZA C18 H16 F N3 O CC(C)(C)c1....
411 5VJA - DUK C14 H12 Cl N5 O2 S C[C@H](C(=....
412 5A6N ic50 = 2.1 uM U7E C7 H7 N5 O2 S c1cc(cc(c1....
413 6CMJ ic50 = 5 nM F6J C24 H22 N2 O2 CC(C)Cc1cc....
414 2VN9 - GVD C22 H19 N7 c1ccc2c(c1....
415 4EJN ic50 = 0.005 uM 0R4 C33 H26 F N7 O2 CC(=O)Nc1c....
416 4WNO ic50 = 160 nM 3RF C20 H19 N7 c1ccc2c(c1....
417 4WNP ic50 = 8 nM 3RJ C22 H20 N8 c1ccc2c(c1....
418 5CI7 ic50 = 120 nM 51W C18 H24 I N7 O c1cc(cc(c1....
419 2V7O - DRN C25 H23 N5 O2 S [H]/N=C(/N....
420 3AQV - TAK C24 H25 N5 O c1cc(ccc1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: Z3R; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 Z3R 1 1
2 EVF 0.45283 0.938776
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AU8; Ligand: Z3R; Similar sites found with APoc: 13
This union binding pocket(no: 1) in the query (biounit: 4au8.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1VJY 460 31.0811
2 3LXK MI1 31.4189
3 4EUU BX7 32.0946
4 5WO4 B7V 32.7703
5 2GU8 796 34.7973
6 3TKI S25 34.7973
7 1OPK P16 35.8108
8 6E2O S0L 37.2881
9 4TWP AXI 39.4834
10 4AG8 AXI 42.2297
11 1XJD STU 44.5946
12 5N87 N66 45.2703
13 4NW6 2NS 47.6351
Pocket No.: 2; Query (leader) PDB : 4AU8; Ligand: Z3R; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4au8.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4AU8; Ligand: Z3R; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4au8.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4AU8; Ligand: Z3R; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4au8.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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