Receptor
PDB id Resolution Class Description Source Keywords
5OMY 1.95 Å EC: 2.7.11.1 HIGH-SALT STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT CK2ALPHA) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR 4 HOMO SAPIENS PROTEIN KINASE CK2 CASEIN KINASE 2 INDENOINDOLE-TYPE INHIBTRANSFERASE
Ref.: UNEXPECTED BINDING MODE OF A POTENT INDENO[1,2-B]IN INHIBITOR OF PROTEIN KINASE CK2 REVEALED BY COMPLEX STRUCTURES WITH THE CATALYTIC SUBUNIT CK2 ALPHA AND PARALOG CK2 ALPHA '. PHARMACEUTICALS (BASEL) V. 10 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:403;
A:404;
A:406;
A:402;
A:405;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
9YE A:401;
Valid;
none;
submit data
363.45 C23 H25 N O3 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6SPW 1.6 Å EC: 2.7.11.1 STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT WITH THE C COMPETITIVE BISUBSTRATE INHIBITOR ARC3140 HOMO SAPIENS PROTEIN KINASE CK2 CASEIN KINASE 2 BISUBSTRATE INHIBITOR TR
Ref.: UNEXPECTED CK2 BETA-ANTAGONISTIC FUNCTIONALITY OF BISUBSTRATE INHIBITORS TARGETING PROTEIN KINASE CK2 BIOORG.CHEM. V. 96 03608 2020
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 5OMY - 9YE C23 H25 N O3 CC(C)n1c2c....
2 6SPW ic50 = 4.5 uM DAS ASP ASP ASP ASP ASP LYS A0Z n/a n/a
3 5ONI - 9YE C23 H25 N O3 CC(C)n1c2c....
70% Homology Family (183)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 4FBX - 0TJ GLY ASP ASP ASP ASP ASP n/a n/a
2 6L21 - E3U C16 H12 O6 c1cc(c(c2c....
3 5OUU - AWN C22 H20 Cl N3 c1ccc(cc1)....
4 4RLL - E91 C21 H14 N2 O2 c1ccc2c(c1....
5 5CU4 Kd = 0.32 uM 54S C26 H26 Cl N3 O4 c1ccc(cc1)....
6 6HOT - CIY C10 H10 O3 COc1cc(ccc....
7 5ORJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 3MB6 ic50 = 100 nM 01I C16 H8 O6 c1cc2c(cc(....
9 5M4F - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
10 6A1C - 9NX C17 H15 Br N4 O2 S COc1cc(c(c....
11 6EHU - B5E C25 H24 F3 N3 CCc1ccccc1....
12 5CVH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
13 3BQC ic50 ~ 2 uM EMO C15 H10 O5 Cc1cc2c(c(....
14 6L22 - E3U C16 H12 O6 c1cc(c(c2c....
15 5N9K Ki = 0.46 nM 8QK C20 H13 Cl2 N O4 COc1ccc(cc....
16 5OTQ - AUH C25 H27 N3 O CCc1ccccc1....
17 5CU2 - 54G C8 H8 O3 Cc1ccc(c(c....
18 5MO5 - 4IH C17 H21 Cl N2 O2 S CS(=O)(=O)....
19 5M4I - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
20 5MP8 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 6HOR - GJK C11 H12 O3 CC(=O)/C=C....
22 5MOV - HC4 C9 H8 O3 c1cc(ccc1C....
23 5MOH - YTX C9 H10 O4 COc1cc(ccc....
24 6JWA ic50 = 10.9 uM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
25 6HNW ic50 = 200 nM CUE C15 H8 O5 c1cc2c(cc1....
26 5CSH Kd = 270 uM 54E C13 H12 Cl N c1ccc(cc1)....
27 7A49 ic50 = 3.26 uM QWN C5 H2 Br Cl N4 c1c2c(nc(c....
28 5OTL - AQT C25 H26 Cl N3 O CCc1ccccc1....
29 5ORK Kd = 234 uM A4T C13 H11 Cl F N c1ccc(c(c1....
30 7A4B ic50 = 2.56 uM QXW C5 H2 Br2 N4 c1c2c(nc(c....
31 3OWL ic50 = 0.67 uM 19E C16 H11 Cl N2 O Cc1cnc(c2c....
32 5OYF - B4Q C25 H27 N3 CCc1ccccc1....
33 5H8G Kd = 48.2 pM 5Y4 C23 H29 N9 O CC(=O)Nc1c....
34 5OS7 - A8Q C16 H19 Cl N CC(C)c1ccc....
35 6YPJ - P5W C16 H12 N2 O2 S c1ccc(cc1)....
36 5OTZ Kd = 6.5 uM AUT C15 H15 Cl2 N CCc1ccccc1....
37 6HOQ - FER C10 H10 O4 COc1cc(ccc....
38 5OUM - AVK C18 H18 Cl N3 c1ccc(cc1)....
39 5B0X ic50 = 0.02 uM HCK C18 H14 N2 O4 S COc1ccc(cc....
40 5MO8 Kd = 1.64 uM C98 C26 H26 Cl N3 O4 c1ccc(cc1)....
41 6RCB ic50 = 0.33 uM JYZ C17 H14 N2 O4 COc1cc(ccc....
42 6HME - FXB C21 H21 N O3 CC(C)n1c2c....
43 6HOP - FER C10 H10 O4 COc1cc(ccc....
44 5OTO - AQW C24 H23 Cl2 N3 CCc1ccccc1....
45 3AT4 Kd = 2.26 nM CCK C20 H20 N6 O2 CC(C)Nc1cc....
46 3OWJ Ki = 0.86 uM 1EL C17 H14 N2 O2 Cc1c2c(c(c....
47 6RFF ic50 = 0.37 uM K1B C12 H6 Br N5 O4 S c1cc(c(cc1....
48 6EII - B5W C22 H23 Cl N c1ccc(cc1)....
49 5CU0 - 54R C18 H21 Cl N2 O CC(=O)NCCC....
50 5H8E Kd = 6.33 pM 5Y3 C21 H25 N9 O CC(=O)Nc1c....
51 5OWH - B0K C10 H9 Br4 N3 c1nc2c(n1C....
52 6L1Z - E3U C16 H12 O6 c1cc(c(c2c....
53 3WAR - NIO C6 H5 N O2 c1cc(cnc1)....
54 5MOE Kd = 520 uM OQC C11 H10 Cl N O c1cc(c(cc1....
55 5OUE - AVZ C18 H19 Cl N3 c1ccc(cc1)....
56 5MOD Kd = 300 uM 86L C10 H14 Cl N O CC(C)Oc1cc....
57 6RB1 ic50 = 1.37 uM JWQ C14 H9 F3 N4 O3 S COc1cc(ccc....
58 6TEI - N4N C15 H11 N3 O2 S c1ccnc(c1)....
59 5OWL - B0K C10 H9 Br4 N3 c1nc2c(n1C....
60 6HBN - FXB C21 H21 N O3 CC(C)n1c2c....
61 5CU3 Kd = 0.32 uM 54S C26 H26 Cl N3 O4 c1ccc(cc1)....
62 5OTR - AU8 C13 H12 Cl2 N c1ccc(cc1)....
63 4KWP Ki = 0.04 uM EXX C12 H10 Br4 N2 O3 c1nc2c(n1[....
64 5OSL - A9K C13 H12 Cl N O c1ccc(c(c1....
65 5N9N Ki = 0.41 nM KC5 C20 H15 Cl2 N O4 COc1ccc(cc....
66 5CSP Kd = 58 uM 54G C8 H8 O3 Cc1ccc(c(c....
67 5CTP - 54R C18 H21 Cl N2 O CC(=O)NCCC....
68 5MOW - BR9 C5 H6 Br N3 c1c(cnc(c1....
69 4UB7 Ki = 2.5 nM 3G5 C16 H8 Br2 O5 c1cc(ccc1C....
70 5MMF - JMB C16 H19 Cl N CCC[NH2+]C....
71 5OTH - AQ8 C25 H26 Cl N3 O CCc1ccccc1....
72 1PJK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
73 6YPK - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
74 3NSZ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
75 5OTI - AOK C25 H26 Cl N3 CCc1ccccc1....
76 3AXW - TID C9 H7 N3 O2 S c1cc(ccc1c....
77 5MO6 - KXZ C19 H21 Cl N2 O3 c1ccc(cc1)....
78 2PVR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
79 3C13 - EMO C15 H10 O5 Cc1cc2c(c(....
80 5CS6 Kd = 630 uM K82 C10 H14 Cl N O CCCOc1ccc(....
81 6YPH - N5Q C20 H14 N2 O3 S c1ccc2cc(c....
82 3PE2 Ki = 0.175 nM E1B C20 H12 N4 O2 C#Cc1cccc(....
83 5CT0 - 54P C16 H18 Cl N O c1ccc(cc1)....
84 6RCM ic50 = 0.36 uM K0N C17 H18 N4 O3 S CC(C)(C)c1....
85 5CU6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
86 5M4C - 7EY C16 H14 N2 O2 S2 Cc1ccc(cc1....
87 6SPX ic50 = 44 uM DAS ASP ASP ASP ASP ASP LYS 9AB n/a n/a
88 5MO7 - YRA C16 H17 Cl N2 O c1ccc(cc1)....
89 5N9L Ki = 15 nM 8QH C20 H15 Cl2 N O3 Cc1ccc(cc1....
90 5OT5 - AWK C25 H26 Cl N3 CCc1ccccc1....
91 3OWK ic50 = 1.5 uM 18E C16 H11 Cl N2 O Cc1cnc(c2c....
92 5MMR - H83 C17 H21 Cl N2 c1ccc(cc1)....
93 5MPJ - J2P C15 H17 Cl N CC[NH2+]Cc....
94 5OQU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
95 6GIH - EZN C15 H13 Cl N2 c1cc(c2cc[....
96 6RFE ic50 = 0.28 uM K0Z C13 H9 Br N4 O3 S COc1cc(ccc....
97 6YPG - N5Q C20 H14 N2 O3 S c1ccc2cc(c....
98 5CSV - GAB C7 H7 N O2 c1cc(cc(c1....
99 5MOT - HBD C7 H7 N O2 c1cc(ccc1C....
100 3R0T ic50 = 0.91 nM FU9 C22 H16 F3 N5 O2 c1cc(cc(c1....
101 3PE1 Ki = 0.223 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
102 3JUH - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
103 5CLP - 42J C8 H9 Cl2 N c1cc(c(cc1....
104 5ORH Kd = 41 uM A4N C14 H14 Cl N Cc1ccccc1c....
105 3H30 Ki = 29.2 uM RFZ C12 H12 Cl2 N2 O4 c1c2c(cc(c....
106 2ZJW Ki = 0.02 uM REF C14 H6 O8 c1c2c-3c(c....
107 6HOU - V55 C8 H8 O3 COc1cc(ccc....
108 7A4C ic50 = 3.82 uM QWW C5 H Br3 N4 c12c(c(c(n....
109 6YPN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
110 5OSZ - AHK C24 H25 Cl N3 CCc1ccccc1....
111 4GRB ic50 = 17 nM 0XG C19 H18 N4 O4 S CN(C)C(=O)....
112 5OT6 - AJK C19 H20 Cl N2 c1ccc(cc1)....
113 6EHK - AUW C24 H23 Cl2 N3 CCc1ccccc1....
114 6L24 - E3U C16 H12 O6 c1cc(c(c2c....
115 3MB7 ic50 = 200 nM 14I C16 H8 O6 c1cc2c(cc(....
116 5OS8 - J27 C14 H14 Cl F N Cc1cc(ccc1....
117 5OTY - AUW C24 H23 Cl2 N3 CCc1ccccc1....
118 5OTD - AOW C24 H24 Cl N4 O2 CCc1ccccc1....
119 6GMD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
120 5CVF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
121 6HNY - GHT C19 H19 N O4 CN1CCc2cc(....
122 5CX9 - 551 C20 H23 Cl N2 O3 COC(=O)CC(....
123 5OUL - AWE C13 H11 Cl F N c1cc(cc(c1....
124 6TEW - N5Q C20 H14 N2 O3 S c1ccc2cc(c....
125 5Y9M - NIO C6 H5 N O2 c1cc(cnc1)....
126 7A1B ic50 = 2.36 uM QXW C5 H2 Br2 N4 c1c2c(nc(c....
127 7A2H - QX2 C6 H2 Br3 N3 c1[nH]c2c(....
128 5M56 - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
129 5M4U - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
130 6HMD - GDW C21 H24 N2 O2 CCN(CC)CCn....
131 6HMQ - 4B0 C9 H7 Br4 N3 O C(Cn1c2c(c....
132 5OOI - 9YE C23 H25 N O3 CC(C)n1c2c....
133 7A1Z ic50 = 3.38 uM QWN C5 H2 Br Cl N4 c1c2c(nc(c....
134 6TE2 - N4N C15 H11 N3 O2 S c1ccnc(c1)....
135 6HMB - 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
136 7A22 ic50 = 1.98 uM QWW C5 H Br3 N4 c12c(c(c(n....
137 3OFM - 4B0 C9 H7 Br4 N3 O C(Cn1c2c(c....
138 6HMC - FXB C21 H21 N O3 CC(C)n1c2c....
139 5YF9 - NIO C6 H5 N O2 c1cc(cnc1)....
140 6TGU - N92 C16 H11 Cl N2 O3 S c1cc(ccc1c....
141 2PVH Ki = 0.26 uM P19 C17 H14 N6 c1ccc(cc1)....
142 1M2P - HNA C14 H7 N O6 c1cc2c(c(c....
143 1LPU - BEN C7 H8 N2 [H]/N=C(c1....
144 2QC6 ic50 = 0.1 uM G12 C10 H6 Br2 O3 CC1=C(C(=O....
145 4ANM ic50 = 28 nM WUL C15 H14 Br N3 O3 c1cc2c(cc1....
146 1DAW - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
147 4RLK - E91 C21 H14 N2 O2 c1ccc2c(c1....
148 2OXD - K32 C7 H2 Br4 N2 O c12c(c(c(c....
149 2PVM Ki = 0.36 uM P29 C17 H15 N9 c1ccc(cc1)....
150 1J91 - TBS C6 H Br4 N3 c12c(c(c(c....
151 3FL5 - TXQ C14 H8 O6 c1cc(c(c2c....
152 3PWD Ki = 0.22 uM CZ0 C14 H9 N O5 CC1=CC(=O)....
153 3KXH - K66 C11 H9 Br4 N3 O2 CN(C)c1nc2....
154 4DGM ic50 = 1.2 uM AGI C15 H10 O5 c1cc(ccc1C....
155 3PVG - K68 C9 H4 Br4 N2 O2 c1nc2c(n1C....
156 1ZOG Ki = 0.07 uM K37 C8 H4 Br4 N2 S CSc1[nH]c2....
157 2PVJ Ki = 0.005 uM P44 C19 H21 N7 c1ccc(cc1)....
158 4DGN ic50 = 0.35 uM LU2 C15 H10 O6 c1cc(c(cc1....
159 1M2Q - MNX C13 H7 N O6 c1cc(c2c(c....
160 2OXY - K17 C7 H2 Br4 N2 c1[nH]c2c(....
161 1M2R - MNY C14 H10 N2 O4 c1cc(c2c(c....
162 3KXN - K8X C7 H2 I4 N2 c1[nH]c2c(....
163 6QS5 ic50 = 0.57 uM JGB C10 H8 N2 O3 c1cc(c(cc1....
164 1ZOE Ki = 0.04 uM K25 C9 H7 Br4 N3 CN(C)c1[nH....
165 2PVL Ki = 0.024 uM P55 C18 H20 N8 CCN1CCN(CC....
166 1LP4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
167 2PVN Ki = 0.00035 uM P63 C20 H16 N8 O CC(=O)Nc1c....
168 3KXG - K6X C7 H Br5 N2 c12c(c(c(c....
169 3BE9 Ki = 24 nM P04 C19 H21 N7 O c1cc2cc(c1....
170 2OXX - K22 C7 H2 Br4 N2 S c12c(c(c(c....
171 3KXM - K74 C11 H9 Br4 N3 O S CNC(=O)CSc....
172 1LR4 - BEN C7 H8 N2 [H]/N=C(c1....
173 1OM1 Ki = 0.17 uM IQA C17 H12 N2 O3 c1ccc2c(c1....
174 1ZOH Ki = 0.1 uM K44 C10 H7 Br4 N3 C[N@@]1CCn....
175 2PVK Ki = 0.008 uM P45 C19 H14 Cl N7 c1ccc(cc1)....
176 1DAY - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
177 6KO6 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
178 6K3L Kd = 60.1 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
179 6ISJ - 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
180 5OMY - 9YE C23 H25 N O3 CC(C)n1c2c....
181 6SPW ic50 = 4.5 uM DAS ASP ASP ASP ASP ASP LYS A0Z n/a n/a
182 5ONI - 9YE C23 H25 N O3 CC(C)n1c2c....
183 6XX7 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
50% Homology Family (80)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 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 Kd = 0.3 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 H11 Br N4 O3 S c1cc(ccc1N....
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 = 0.07 uM CK6 C15 H15 N5 O S Cc1c(sc(n1....
19 2R3J ic50 = 10 nM SCJ C18 H14 Br N5 c1ccc(cc1)....
20 6Q3F - HEW C5 H5 Br N2 c1cnc(cc1B....
21 3IG7 ic50 = 9 nM EFP C18 H22 N4 O3 CC(=O)NC1C....
22 2VTS ic50 = 0.03 uM LZC C16 H23 N7 CC(C)Nc1cc....
23 1P2A ic50 = 12 nM 5BN C17 H15 F N4 O c1cc([nH]c....
24 2BHE ic50 = 1 uM BRY C16 H9 Br N2 O2 c1ccc2c(c1....
25 3UNK ic50 = 15 uM 0BY C17 H13 Cl N4 O2 c1ccc(c(c1....
26 2VTQ ic50 = 0.14 uM LZA C16 H17 F2 N5 O2 c1cc(c(c(c....
27 2C68 ic50 = 1.8 uM CT6 C18 H15 Br N5 c1cc(cc(c1....
28 3TIZ - 3TI C17 H13 N O2 c1ccc2c(c1....
29 3PXY ic50 = 5.9 uM JWS C10 H11 N5 O2 COc1ccc(c(....
30 2R3M ic50 = 10 nM SCX C19 H17 F2 N7 CCc1cnn2c1....
31 6HOT - CIY C10 H10 O3 COc1cc(ccc....
32 5ORJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
33 3MB6 ic50 = 100 nM 01I C16 H8 O6 c1cc2c(cc(....
34 5M4F - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
35 6A1C - 9NX C17 H15 Br N4 O2 S COc1cc(c(c....
36 6EHU - B5E C25 H24 F3 N3 CCc1ccccc1....
37 5CVH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
38 3BQC ic50 ~ 2 uM EMO C15 H10 O5 Cc1cc2c(c(....
39 6L22 - E3U C16 H12 O6 c1cc(c(c2c....
40 5N9K Ki = 0.46 nM 8QK C20 H13 Cl2 N O4 COc1ccc(cc....
41 5OTQ - AUH C25 H27 N3 O CCc1ccccc1....
42 5CU2 - 54G C8 H8 O3 Cc1ccc(c(c....
43 5MO5 - 4IH C17 H21 Cl N2 O2 S CS(=O)(=O)....
44 5M4I - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
45 5MP8 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
46 6HOR - GJK C11 H12 O3 CC(=O)/C=C....
47 4UZH ic50 = 9800 nM JVE C15 H13 F N4 O c1ccc(c(c1....
48 6R49 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
49 6R4A - JRT C17 H17 N3 O c1ccc(cc1)....
50 5OS1 Kd = 494 uM A7H C10 H11 N O S CCOc1ccc2c....
51 2C6E - HPM C28 H31 N7 O4 COc1cc2c(c....
52 3H0Y ic50 = 0.006 uM 48B C23 H17 Cl F N5 O2 c1ccc(c(c1....
53 4B0G ic50 = 0.015 uM VEK C19 H21 Br N8 O Cc1cc(no1)....
54 4JBP ic50 = 41 nM YPH C34 H36 N6 O4 c1ccc(cc1)....
55 3H10 - 97B C30 H25 Cl F2 N6 O CN1CCN(CC1....
56 6VPM - MLA C3 H4 O4 C(C(=O)O)C....
57 5Y9M - NIO C6 H5 N O2 c1cc(cnc1)....
58 7A1B ic50 = 2.36 uM QXW C5 H2 Br2 N4 c1c2c(nc(c....
59 7A2H - QX2 C6 H2 Br3 N3 c1[nH]c2c(....
60 1M2P - HNA C14 H7 N O6 c1cc2c(c(c....
61 1LPU - BEN C7 H8 N2 [H]/N=C(c1....
62 2QC6 ic50 = 0.1 uM G12 C10 H6 Br2 O3 CC1=C(C(=O....
63 4ANM ic50 = 28 nM WUL C15 H14 Br N3 O3 c1cc2c(cc1....
64 1DAW - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
65 4RLK - E91 C21 H14 N2 O2 c1ccc2c(c1....
66 2OXD - K32 C7 H2 Br4 N2 O c12c(c(c(c....
67 1JKL - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
68 3F5G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
69 5AUZ ic50 = 98 uM GEN C15 H10 O5 c1cc(ccc1C....
70 4FG9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
71 5L2T - 6ZZ C23 H30 N8 O CN(C)C(=O)....
72 3GC0 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
73 3MFU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
74 3C0H - AMP C10 H14 N5 O7 P c1nc(c2c(n....
75 3C0I - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
76 3MFS - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
77 5OMY - 9YE C23 H25 N O3 CC(C)n1c2c....
78 2YAB - AMP C10 H14 N5 O7 P c1nc(c2c(n....
79 2YAA - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
80 4JR7 - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 9YE; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 9YE 1 1
2 FXB 0.815789 0.923077
Similar Ligands (3D)
Ligand no: 1; Ligand: 9YE; Similar ligands found: 3
No: Ligand Similarity coefficient
1 6A1 0.8743
2 TE7 0.8714
3 PQQ 0.8625
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback