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Receptor
PDB id Resolution Class Description Source Keywords
2QC6 1.85 Å EC: 2.7.11.1 PROTEIN KINASE CK2 IN COMPLEX WITH DBC ZEA MAYS CK2 DBC KINASE INHIBITORS COUMARINS TRANSFERASE
Ref.: COUMARIN AS ATTRACTIVE CASEIN KINASE 2 (CK2) INHIBITOR SCAFFOLD: AN INTEGRATE APPROACH TO ELUCIDATE THE PUTATIVE BINDING MOTIF AND EXPLAIN STRUCTURE-ACTIVITY RELATIONSHIPS. J.MED.CHEM. V. 51 752 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G12 A:1;
Valid;
none;
ic50 = 0.1 uM
333.961 C10 H6 Br2 O3 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PVN 2 Å EC: 2.7.11.1 STRUCTURE-BASED DESIGN OF PYRAZOLO[1,5-A][1,3,5]TRIAZINE DERIVATIVES AS POTENT INHIBITORS OF PROTEIN KINASE CK2 ZEA MAYS STRUCTURE-BASED DRUG DESIGN ENZYME-INHIBITOR COMPLEX CASEIN KINASE II PROTEIN KINASE CK2 TRANSFERASE
Ref.: STRUCTURE-BASED DESIGN, SYNTHESIS, AND STUDY OF PYRAZOLO[1,5-A][1,3,5]TRIAZINE DERIVATIVES AS POTENT INHIBITORS OF PROTEIN KINASE CK2. BIOORG.MED.CHEM.LETT. V. 17 4191 2007
Members (35)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 117 families.
1 2PVH Ki = 0.26 uM P19 C17 H14 N6 c1ccc(cc1)....
2 1M2P - HNA C14 H7 N O6 c1cc2c(c(c....
3 1LPU - BEN C7 H8 N2 [H]/N=C(c1....
4 2QC6 ic50 = 0.1 uM G12 C10 H6 Br2 O3 CC1=C(C(=O....
5 4ANM ic50 = 28 nM WUL C15 H14 Br N3 O3 c1cc2c(cc1....
6 1DAW - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
7 4RLK - E91 C21 H14 N2 O2 c1ccc2c(c1....
8 2OXD - K32 C7 H2 Br4 N2 O c12c(c(c(c....
9 2PVM Ki = 0.36 uM P29 C17 H15 N9 c1ccc(cc1)....
10 1J91 - TBS C6 H Br4 N3 c12c(c(c(c....
11 3FL5 - TXQ C14 H8 O6 c1cc(c(c2c....
12 3PWD ic50 = 0.22 uM CZ0 C14 H9 N O5 CC1=CC(=O)....
13 3KXH - K66 C11 H9 Br4 N3 O2 CN(C)c1nc2....
14 4DGM ic50 = 1.2 uM AGI C15 H10 O5 c1cc(ccc1C....
15 3PVG - K68 C9 H4 Br4 N2 O2 c1nc2c(n1C....
16 1ZOG Ki = 0.07 uM K37 C8 H4 Br4 N2 S CSc1[nH]c2....
17 2PVJ Ki = 0.005 uM P44 C19 H21 N7 c1ccc(cc1)....
18 4DGN ic50 = 0.35 uM LU2 C15 H10 O6 c1cc(c(cc1....
19 1M2Q - MNX C13 H7 N O6 c1cc(c2c(c....
20 2OXY - K17 C7 H2 Br4 N2 c1[nH]c2c(....
21 1M2R - MNY C14 H10 N2 O4 c1cc(c2c(c....
22 3KXN - K8X C7 H2 I4 N2 c1[nH]c2c(....
23 1ZOE Ki = 0.04 uM K25 C9 H7 Br4 N3 CN(C)c1[nH....
24 2PVL Ki = 0.024 uM P55 C18 H20 N8 CCN1CCN(CC....
25 1LP4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
26 2PVN Ki = 0.00035 uM P63 C20 H16 N8 O CC(=O)Nc1c....
27 3KXG - K6X C7 H Br5 N2 c12c(c(c(c....
28 3BE9 Ki = 24 nM P04 C19 H21 N7 O c1cc2cc(c1....
29 2OXX - K22 C7 H2 Br4 N2 S c12c(c(c(c....
30 3KXM - K74 C11 H9 Br4 N3 O S CNC(=O)CSc....
31 1LR4 - BEN C7 H8 N2 [H]/N=C(c1....
32 1OM1 Ki = 0.17 uM IQA C17 H12 N2 O3 c1ccc2c(c1....
33 1ZOH Ki = 0.1 uM K44 C10 H7 Br4 N3 C[N@@]1CCn....
34 2PVK Ki = 0.008 uM P45 C19 H14 Cl N7 c1ccc(cc1)....
35 1DAY - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
70% Homology Family (136)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 91 families.
1 4FBX - 0TJ GLY ASP ASP ASP ASP ASP n/a n/a
2 5OUU - AWN C22 H20 Cl N3 c1ccc(cc1)....
3 4RLL - E91 C21 H14 N2 O2 c1ccc2c(c1....
4 5CU4 Kd = 0.32 uM 54S C26 H26 Cl N3 O4 c1ccc(cc1)....
5 5ORJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 3MB6 ic50 = 100 nM 01I C16 H8 O6 c1cc2c(cc(....
7 5M4F - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
8 6EHU - B5E C25 H24 F3 N3 CCc1ccccc1....
9 5CVH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
10 3BQC ic50 ~ 2 uM EMO C15 H10 O5 Cc1cc2c(c(....
11 5N9K Ki = 0.4 nM 8QK C20 H13 Cl2 N O4 COc1ccc(cc....
12 5OTQ - AUH C25 H27 N3 O CCc1ccccc1....
13 5CU2 - 54G C8 H8 O3 Cc1ccc(c(c....
14 5MO5 - 4IH C17 H21 Cl N2 O2 S CS(=O)(=O)....
15 5M4I - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
16 5MP8 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
17 5MOV - HC4 C9 H8 O3 c1cc(ccc1C....
18 5MOH - YTX C9 H10 O4 COc1cc(ccc....
19 5CSH Kd = 270 uM 54E C13 H12 Cl N c1ccc(cc1)....
20 5OTL - AQT C25 H26 Cl N3 O CCc1ccccc1....
21 5ORK Kd = 234 uM A4T C13 H11 Cl F N c1ccc(c(c1....
22 3OWL ic50 = 0.67 uM 19E C16 H11 Cl N2 O Cc1cnc(c2c....
23 5OYF - B4Q C25 H27 N3 CCc1ccccc1....
24 5H8G ic50 < 0.003 uM 5Y4 C23 H29 N9 O CC(=O)Nc1c....
25 5OS7 - A8Q C16 H19 Cl N CC(C)c1ccc....
26 5OTZ Kd = 6.5 uM AUT C15 H15 Cl2 N CCc1ccccc1....
27 5OUM - AVK C18 H18 Cl N3 c1ccc(cc1)....
28 5B0X ic50 = 0.02 uM HCK C18 H14 N2 O4 S COc1ccc(cc....
29 5MO8 Kd = 1.64 uM C98 C26 H26 Cl N3 O4 c1ccc(cc1)....
30 5OTO - AQW C24 H23 Cl2 N3 CCc1ccccc1....
31 3AT4 Kd = 2.26 nM CCK C20 H20 N6 O2 CC(C)Nc1cc....
32 3OWJ Ki = 0.86 uM 1EL C17 H14 N2 O2 Cc1c2c(c(c....
33 6EII - B5W C22 H23 Cl N c1ccc(cc1)....
34 5CU0 - 54R C18 H21 Cl N2 O CC(=O)NCCC....
35 5H8E ic50 < 0.003 uM 5Y3 C21 H25 N9 O CC(=O)Nc1c....
36 5OWH - B0K C10 H9 Br4 N3 c1nc2c(n1C....
37 3WAR - NIO C6 H5 N O2 c1cc(cnc1)....
38 5MOE Kd = 500 uM OQC C11 H10 Cl N O c1cc(c(cc1....
39 5OUE - AVZ C18 H19 Cl N3 c1ccc(cc1)....
40 5MOD Kd = 300 uM 86L C10 H14 Cl N O CC(C)Oc1cc....
41 5OWL - B0K C10 H9 Br4 N3 c1nc2c(n1C....
42 5CU3 Kd = 0.32 uM 54S C26 H26 Cl N3 O4 c1ccc(cc1)....
43 5OTR - AU8 C13 H12 Cl2 N c1ccc(cc1)....
44 4KWP Ki = 0.04 uM EXX C12 H10 Br4 N2 O3 c1nc2c(n1[....
45 5OSL - A9K C13 H12 Cl N O c1ccc(c(c1....
46 5N9N Ki = 0.4 nM KC5 C20 H15 Cl2 N O4 COc1ccc(cc....
47 5CSP Kd = 58 uM 54G C8 H8 O3 Cc1ccc(c(c....
48 5CTP - 54R C18 H21 Cl N2 O CC(=O)NCCC....
49 5MOW - BR9 C5 H6 Br N3 c1c(cnc(c1....
50 4UB7 Ki = 2.5 nM 3G5 C16 H8 Br2 O5 c1cc(ccc1C....
51 5MMF - JMB C16 H19 Cl N CCC[NH2+]C....
52 5OTH - AQ8 C25 H26 Cl N3 O CCc1ccccc1....
53 1PJK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
54 3NSZ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
55 5OTI - AOK C25 H26 Cl N3 CCc1ccccc1....
56 3AXW - TID C9 H7 N3 O2 S c1cc(ccc1c....
57 5MO6 - KXZ C19 H21 Cl N2 O3 c1ccc(cc1)....
58 2PVR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
59 3C13 - EMO C15 H10 O5 Cc1cc2c(c(....
60 5CS6 Kd = 630 uM K82 C10 H14 Cl N O CCCOc1ccc(....
61 3PE2 Ki = 0.175 nM E1B C20 H12 N4 O2 C#Cc1cccc(....
62 5CT0 - 54P C16 H18 Cl N O c1ccc(cc1)....
63 5CU6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
64 5M4C - 7EY C16 H14 N2 O2 S2 Cc1ccc(cc1....
65 5MO7 - YRA C16 H17 Cl N2 O c1ccc(cc1)....
66 5N9L Ki = 15 nM 8QH C20 H15 Cl2 N O3 Cc1ccc(cc1....
67 5OT5 - AWK C25 H26 Cl N3 CCc1ccccc1....
68 3OWK ic50 = 1.5 uM 18E C16 H11 Cl N2 O Cc1cnc(c2c....
69 5MMR - H83 C17 H21 Cl N2 c1ccc(cc1)....
70 5MPJ - J2P C15 H17 Cl N CC[NH2+]Cc....
71 5OQU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
72 6GIH - EZN C15 H13 Cl N2 c1cc(c2cc[....
73 5CSV - GAB C7 H7 N O2 c1cc(cc(c1....
74 5MOT - HBD C7 H7 N O2 c1cc(ccc1C....
75 3R0T ic50 = 0.91 nM FU9 C22 H16 F3 N5 O2 c1cc(cc(c1....
76 3PE1 Ki = 0.38 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
77 3JUH - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
78 5CLP - 42J C8 H9 Cl2 N c1cc(c(cc1....
79 5ORH Kd = 41 uM A4N C14 H14 Cl N Cc1ccccc1c....
80 3H30 Ki = 29.2 uM RFZ C12 H12 Cl2 N2 O4 c1c2c(cc(c....
81 2ZJW ic50 = 0.04 uM REF C14 H6 O8 c1c2c-3c(c....
82 5OSZ - AHK C24 H25 Cl N3 CCc1ccccc1....
83 4GRB ic50 = 17 nM 0XG C19 H18 N4 O4 S CN(C)C(=O)....
84 5OT6 - AJK C19 H20 Cl N2 c1ccc(cc1)....
85 6EHK - AUW C24 H23 Cl2 N3 CCc1ccccc1....
86 3MB7 ic50 = 200 nM 14I C16 H8 O6 c1cc2c(cc(....
87 5OS8 - J27 C14 H14 Cl F N Cc1cc(ccc1....
88 5OTY - AUW C24 H23 Cl2 N3 CCc1ccccc1....
89 5OTD - AOW C24 H24 Cl N4 O2 CCc1ccccc1....
90 6GMD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
91 5CVF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
92 5CX9 - 551 C20 H23 Cl N2 O3 COC(=O)CC(....
93 5OUL - AWE C13 H11 Cl F N c1cc(cc(c1....
94 2PVH Ki = 0.26 uM P19 C17 H14 N6 c1ccc(cc1)....
95 1M2P - HNA C14 H7 N O6 c1cc2c(c(c....
96 1LPU - BEN C7 H8 N2 [H]/N=C(c1....
97 2QC6 ic50 = 0.1 uM G12 C10 H6 Br2 O3 CC1=C(C(=O....
98 4ANM ic50 = 28 nM WUL C15 H14 Br N3 O3 c1cc2c(cc1....
99 1DAW - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
100 4RLK - E91 C21 H14 N2 O2 c1ccc2c(c1....
101 2OXD - K32 C7 H2 Br4 N2 O c12c(c(c(c....
102 2PVM Ki = 0.36 uM P29 C17 H15 N9 c1ccc(cc1)....
103 1J91 - TBS C6 H Br4 N3 c12c(c(c(c....
104 3FL5 - TXQ C14 H8 O6 c1cc(c(c2c....
105 3PWD ic50 = 0.22 uM CZ0 C14 H9 N O5 CC1=CC(=O)....
106 3KXH - K66 C11 H9 Br4 N3 O2 CN(C)c1nc2....
107 4DGM ic50 = 1.2 uM AGI C15 H10 O5 c1cc(ccc1C....
108 3PVG - K68 C9 H4 Br4 N2 O2 c1nc2c(n1C....
109 1ZOG Ki = 0.07 uM K37 C8 H4 Br4 N2 S CSc1[nH]c2....
110 2PVJ Ki = 0.005 uM P44 C19 H21 N7 c1ccc(cc1)....
111 4DGN ic50 = 0.35 uM LU2 C15 H10 O6 c1cc(c(cc1....
112 1M2Q - MNX C13 H7 N O6 c1cc(c2c(c....
113 2OXY - K17 C7 H2 Br4 N2 c1[nH]c2c(....
114 1M2R - MNY C14 H10 N2 O4 c1cc(c2c(c....
115 3KXN - K8X C7 H2 I4 N2 c1[nH]c2c(....
116 1ZOE Ki = 0.04 uM K25 C9 H7 Br4 N3 CN(C)c1[nH....
117 2PVL Ki = 0.024 uM P55 C18 H20 N8 CCN1CCN(CC....
118 1LP4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
119 2PVN Ki = 0.00035 uM P63 C20 H16 N8 O CC(=O)Nc1c....
120 3KXG - K6X C7 H Br5 N2 c12c(c(c(c....
121 3BE9 Ki = 24 nM P04 C19 H21 N7 O c1cc2cc(c1....
122 2OXX - K22 C7 H2 Br4 N2 S c12c(c(c(c....
123 3KXM - K74 C11 H9 Br4 N3 O S CNC(=O)CSc....
124 1LR4 - BEN C7 H8 N2 [H]/N=C(c1....
125 1OM1 Ki = 0.17 uM IQA C17 H12 N2 O3 c1ccc2c(c1....
126 1ZOH Ki = 0.1 uM K44 C10 H7 Br4 N3 C[N@@]1CCn....
127 2PVK Ki = 0.008 uM P45 C19 H14 Cl N7 c1ccc(cc1)....
128 1DAY - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
129 5Y9M - NIO C6 H5 N O2 c1cc(cnc1)....
130 5M56 - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
131 5M4U - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
132 5OOI - 9YE C23 H25 N O3 CC(C)n1c2c....
133 3OFM - 4B0 C9 H7 Br4 N3 O C(Cn1c2c(c....
134 5YF9 - NIO C6 H5 N O2 c1cc(cnc1)....
135 5OMY - 9YE C23 H25 N O3 CC(C)n1c2c....
136 5ONI - 9YE C23 H25 N O3 CC(C)n1c2c....
50% Homology Family (81)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 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 5ORJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
31 3MB6 ic50 = 100 nM 01I C16 H8 O6 c1cc2c(cc(....
32 5M4F - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
33 6EHU - B5E C25 H24 F3 N3 CCc1ccccc1....
34 5CVH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 3BQC ic50 ~ 2 uM EMO C15 H10 O5 Cc1cc2c(c(....
36 5N9K Ki = 0.4 nM 8QK C20 H13 Cl2 N O4 COc1ccc(cc....
37 5OTQ - AUH C25 H27 N3 O CCc1ccccc1....
38 5CU2 - 54G C8 H8 O3 Cc1ccc(c(c....
39 5MO5 - 4IH C17 H21 Cl N2 O2 S CS(=O)(=O)....
40 5M4I - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
41 5MP8 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
42 5MOV - HC4 C9 H8 O3 c1cc(ccc1C....
43 5MOH - YTX C9 H10 O4 COc1cc(ccc....
44 5CSH Kd = 270 uM 54E C13 H12 Cl N c1ccc(cc1)....
45 5OTL - AQT C25 H26 Cl N3 O CCc1ccccc1....
46 5ORK Kd = 234 uM A4T C13 H11 Cl F N c1ccc(c(c1....
47 4UZH ic50 = 9800 nM JVE C15 H13 F N4 O c1ccc(c(c1....
48 5OS1 ic50 = 1105 uM A7H C10 H11 N O S CCOc1ccc2c....
49 2C6E - HPM C28 H31 N7 O4 COc1cc2c(c....
50 3H0Y ic50 = 0.006 uM 48B C23 H17 Cl F N5 O2 c1ccc(c(c1....
51 4B0G ic50 = 0.015 uM VEK C19 H21 Br N8 O Cc1cc(no1)....
52 4JBP ic50 = 41 nM YPH C34 H36 N6 O4 c1ccc(cc1)....
53 3H10 - 97B C30 H25 Cl F2 N6 O CN1CCN(CC1....
54 1M2P - HNA C14 H7 N O6 c1cc2c(c(c....
55 1LPU - BEN C7 H8 N2 [H]/N=C(c1....
56 2QC6 ic50 = 0.1 uM G12 C10 H6 Br2 O3 CC1=C(C(=O....
57 4ANM ic50 = 28 nM WUL C15 H14 Br N3 O3 c1cc2c(cc1....
58 1DAW - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
59 4RLK - E91 C21 H14 N2 O2 c1ccc2c(c1....
60 2OXD - K32 C7 H2 Br4 N2 O c12c(c(c(c....
61 2PVM Ki = 0.36 uM P29 C17 H15 N9 c1ccc(cc1)....
62 1J91 - TBS C6 H Br4 N3 c12c(c(c(c....
63 3FL5 - TXQ C14 H8 O6 c1cc(c(c2c....
64 3PWD ic50 = 0.22 uM CZ0 C14 H9 N O5 CC1=CC(=O)....
65 1JKL - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
66 3F5G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
67 5AUZ ic50 = 98 uM GEN C15 H10 O5 c1cc(ccc1C....
68 4FG9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
69 5L2T - 6ZZ C23 H30 N8 O CN(C)C(=O)....
70 3GC0 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
71 3MFU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
72 3C0H - AMP C10 H14 N5 O7 P c1nc(c2c(n....
73 3C0I - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
74 3MFS - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
75 5Y9M - NIO C6 H5 N O2 c1cc(cnc1)....
76 5M56 - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
77 5M4U - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
78 5OMY - 9YE C23 H25 N O3 CC(C)n1c2c....
79 2YAB - AMP C10 H14 N5 O7 P c1nc(c2c(n....
80 2YAA - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
81 4JR7 - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: G12; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 G12 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PVN; Ligand: P63; Similar sites found with APoc: 485
This union binding pocket(no: 1) in the query (biounit: 2pvn.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 5GZ9 ANP 1.31148
2 1W6P NDG GAL 1.49254
3 2WBV SIA 1.5873
4 1OKE BOG 1.70455
5 3ETH ATP 1.70455
6 4N6H EJ4 1.70455
7 3B8Y ADA ADA ADA ADA 1.74419
8 1TZD ADP 1.81818
9 1W2D ADP 1.88679
10 5F90 GLA GAL 1.92308
11 5F90 GLA GAL BGC 5VQ 1.92308
12 5OES ADP 1.98864
13 5IM3 DTP 1.98864
14 4P25 FUC GAL NAG FUC 1.98864
15 3TTM PUT 2.02312
16 2Q7D ANP 2.02312
17 5KO1 6UY 2.12014
18 2J0B UDP 2.14286
19 1M0W ANP 2.27273
20 2QK4 ATP 2.27273
21 4RDL FUC GAL NDG FUC 2.27273
22 4PZ6 GMP 2.27273
23 6AM8 TRP 2.27273
24 2X3J ATP 2.27273
25 3WXL ADP 2.27273
26 1SWG BTN 2.34375
27 6E8I PTR 2.36686
28 4CLI 5P8 2.44648
29 2YLN CYS 2.4735
30 3VPC ADP 2.48227
31 4CC6 L5Y 2.51572
32 4NFE BEN 2.53165
33 3ORQ ADP 2.55682
34 1RV1 IMZ 2.55682
35 3B99 U51 2.55682
36 5WBF LAC 2.59259
37 1A99 PUT 2.61628
38 1VKF CIT 2.65957
39 4IRX INS 2.7027
40 4XMF HSM 2.71739
41 1Z2P ACP 2.77778
42 1Z2P I3S 2.77778
43 4LH7 1X8 2.78638
44 5Y02 HBX 2.80374
45 1FUT 2GP 2.83019
46 2CFM AMP 2.84091
47 6FL8 ADP 2.84091
48 6FL8 TIY 2.84091
49 6F6D AKG 2.84091
50 3SUC ATP 2.84091
51 3V4S ATP 2.84238
52 1SDW IYT 2.86624
53 4CSD MFU 2.94118
54 4GLW 0XT 2.95082
55 2GQS C2R 2.95359
56 2GQR ADP 2.95359
57 2GQS ADP 2.95359
58 5ZCT ANP 3.125
59 4U98 ACP 3.125
60 6EZ6 C5Z 3.125
61 5AE9 OKO 3.125
62 5DXT 5H5 3.125
63 1F52 ADP 3.125
64 2VQD AP2 3.125
65 5FQK 6NT 3.125
66 3MKK GLC BGC 3.125
67 3VPD ANP 3.20285
68 5HV0 AKG 3.22581
69 5T7I LAT NAG GAL 3.22581
70 5C1P ADP 3.26797
71 3RDO BTN 3.26797
72 3PUR 2HG 3.40909
73 1GPM AMP 3.40909
74 3N9P OGA 3.40909
75 4JIE BMA 3.40909
76 3N9Q OGA 3.40909
77 4XZ3 ACP 3.44828
78 4D4U FUC GAL NAG 3.49206
79 4D52 GIV 3.49206
80 4D52 GXL 3.49206
81 3WW2 SF9 3.51562
82 2H92 C5P 3.65297
83 2IO8 ADP 3.69318
84 3K5I ADP 3.69318
85 6GNO XDI 3.7037
86 4IAW LIZ 3.7234
87 3HW5 AMP 3.83142
88 6CGD GNP 3.93443
89 6CGD AKN 3.93443
90 3X01 AMP 3.97727
91 1KC7 PPR 3.97727
92 2XZ9 PYR 3.97727
93 2VFT SOR 3.97727
94 2YRX AMP 3.97727
95 1NWW HPN 4.02685
96 3PN1 IVH 4.08805
97 1GSA ADP 4.11392
98 5YRI GLC GLC 4.22535
99 3WVR AMP 4.26136
100 1PK8 ATP 4.26136
101 1VBH PEP 4.26136
102 3DRW AMP 4.26136
103 3T1A 5MA 4.26136
104 4X5S AZM 4.31034
105 3R51 MMA 4.375
106 2QX0 PH2 4.40252
107 4BS0 6NT 4.40252
108 2FB3 MET 4.41176
109 4OIT MAN 4.42478
110 3I0O ADP 4.42478
111 1S9D AFB 4.4335
112 2P7Q GG6 4.51128
113 1I7L ATP 4.53074
114 2PUL ACP 4.54545
115 3PNA CMP 4.54545
116 4UWH JXM 4.54545
117 1M3U KPL 4.54545
118 4YVN EBS 4.54545
119 5OD2 GLC 4.54545
120 5FI4 5XV 4.54545
121 2FUE M1P 4.58015
122 3PAK MAN 4.72973
123 3SJK LYS PRO VAL LEU ARG THR ALA 4.73684
124 1U6R ADP 4.73684
125 5L9B AKG 4.7619
126 5BTX CMP 4.79452
127 1AUX AGS 4.82315
128 5DZT AMP 4.82955
129 5I35 ANP 4.82955
130 2YW2 ATP 4.82955
131 5OLK DTP 4.82955
132 2ZSC BTN 4.96454
133 1SBR VIB 5
134 2HJ9 AI2 5.01475
135 1ONI BEZ 5.07246
136 3QX9 ATP 5.07246
137 2HGS ADP 5.11364
138 4RF7 ARG 5.11364
139 3WO0 ADP 5.11364
140 3WO0 ALA 5.11364
141 4OUJ LBT 5.21173
142 1E4E ADP 5.39773
143 5K8P 6R8 5.39773
144 1RYD GLC 5.39773
145 1I7Q PYR 5.39773
146 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 5.44747
147 4NZN ANP 5.45455
148 4NZN 2OU 5.45455
149 5V3D FCN 5.51724
150 1OBD ATP 5.55556
151 5VX9 FUC GAL NAG GAL BGC 5.59006
152 6BOX SAH 5.61056
153 1SGJ OAA 5.6338
154 5LDQ NAP 5.64972
155 3UDZ ADP 5.68182
156 4OAV ACP 5.68182
157 2BKK ADP 5.68182
158 3TII ANP 5.68182
159 3KAL ADP 5.68182
160 4IMO PWZ 5.68182
161 3KAL HGS 5.68182
162 5FS0 5JC 5.6872
163 3TM0 ANP 5.70342
164 3TM0 B31 5.70342
165 1XDN ATP 5.77617
166 1NBU PH2 5.88235
167 3WUD GLC GAL 5.88235
168 6F5U CQN 5.95238
169 5IH1 GDP 5.96026
170 5IH1 6BQ 5.96026
171 4O1P ANP 5.96591
172 5MRH Q9Z 5.96591
173 2FN8 RIP 5.96591
174 2V58 LZJ 5.96591
175 5IGI ZIT 5.98007
176 5IGI GMP 5.98007
177 1LDN OXM 6.01266
178 2OVD DAO 6.04396
179 1CKM GTP 6.06061
180 3U6W KIV 6.08899
181 1WBI BTN 6.20155
182 4OCJ NDG 6.25
183 4OCV ANP 6.25
184 5COU ATP 6.25
185 1T36 ADP 6.25
186 1CBK ROI 6.25
187 4ARE FLC 6.25
188 4MA6 28E 6.36943
189 1TQP ATP 6.38298
190 4JGP PYR 6.45161
191 5YK1 ANP 6.53409
192 2IF8 ADP 6.53409
193 5TDF ADP 6.53409
194 3TY5 ATP 6.53409
195 3TY5 ADP 6.53409
196 3ZJX BOG 6.53409
197 4C2C ALA ALA ALA 6.53409
198 5YBL AKG 6.6879
199 1OPB RET 6.71642
200 4PU5 ANP 6.81818
201 4GYI ADP 6.81818
202 6C1S EFV 6.81818
203 3RET PYR 6.93069
204 3RET SAL 6.93069
205 5EXK 5AD 6.94864
206 2UYN 2KT 6.97674
207 2VPQ ANP 7.10227
208 5KJW 53C 7.10227
209 1RZX ACE VAL LYS GLU SER LEU VAL 7.14286
210 4ZGP ADP 7.16724
211 1Y7P RIP 7.17489
212 4JLS 3ZE 7.23684
213 6MJ7 ARG 7.27273
214 6F5W KG1 7.31707
215 5MW8 ATP 7.38636
216 2PYW ADP 7.38636
217 5VLQ ANP 7.38636
218 3CF6 SP1 7.38636
219 2IOY RIP 7.42049
220 1P6O HPY 7.45342
221 4WW7 AMP 7.48663
222 3KIF GDL 7.54717
223 1RDS GPC 7.61905
224 5VZ0 ADP 7.67045
225 4ZS4 ATP 7.67045
226 3PDT ADP 7.67045
227 5G48 1FL 7.67045
228 5LXT ACP 7.69231
229 6F7X MFU 7.77778
230 2BS5 BGC GAL FUC 7.77778
231 1BWO LPC 7.77778
232 3VY6 BGC BGC 7.80142
233 2RIF AMP 7.80142
234 5LPZ ADP 7.83133
235 1C5C TK4 7.90698
236 5W11 CTR 7.95455
237 1OFZ FUC 8.01282
238 1OFZ FUL 8.01282
239 6CZI 38E 8.03571
240 4XYM A12 8.26087
241 2AQX ATP 8.3045
242 5EO8 TFU 8.36013
243 3SAO NKN 8.75
244 2GOO NDG 8.77193
245 4DOO DAO 8.78049
246 5LPB ADP 8.78378
247 3BXO UPP 8.78661
248 6EOM ALA LYS 8.80682
249 3RGA LSB 8.83392
250 5EQY 5RA 9.09091
251 2HZQ STR 9.1954
252 3DNT ATP 9.375
253 1EHI ADP 9.375
254 5TT6 ATP 9.39086
255 3W0O ADP 9.45559
256 3W0O HY0 9.45559
257 1BHX ASP PHE GLU GLU ILE 9.52381
258 2RDE C2E 9.56175
259 5LJB RTL 9.62963
260 5EJL C2E 9.67742
261 2QL9 CIT 9.82659
262 3T2W BTN 9.83607
263 4XJ6 GH3 9.94318
264 3QH2 3NM 9.95475
265 3AB4 THR 10.1124
266 4FE2 AIR 10.1961
267 4FE2 ADP 10.1961
268 3BP1 GUN 10.3448
269 5CKW ANP 10.5114
270 6E2B PT7 10.5263
271 4B5W PYR 10.5469
272 5AEW BNL 10.6383
273 3TTN SPD 10.7955
274 1ZTH ADP 10.8527
275 1ZP9 ATP 10.8527
276 1IGJ DGX 10.9589
277 5BV6 35G 11.1842
278 1A78 TDG 11.194
279 5C03 AGS 11.4035
280 1OGX EQU 11.4504
281 4Q5H ANP 11.4943
282 3ZW2 GAL FUC 11.4943
283 3ZW2 NAG GAL FUC 11.4943
284 1YFS ALA 11.6477
285 4DFU QUE 11.8012
286 4WVW SLT 11.8056
287 6DW2 HD4 11.8143
288 4YRD 3IT 11.9318
289 1S68 AMP 12.0482
290 3SCH TB6 12.1212
291 3HAV ATP 12.2159
292 4WOV 3SM 12.3028
293 1IA9 ANP 12.5
294 1RGE 2GP 12.5
295 3TDV GDP 12.7451
296 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 13.1579
297 3VHE 42Q 13.3523
298 4AZW ATP 13.6364
299 4IX4 ADP 13.7143
300 5USZ SKE 13.8408
301 3VPB ADP 14.2857
302 6HDT BTN 14.2857
303 3UIM ANP 14.4172
304 4K33 ACP 14.7692
305 2X2M X2M 14.9682
306 4CYI ATP 15.0568
307 5C4L 4XR 15.2648
308 5C4L SIS 15.2648
309 2QLU ADE 15.6051
310 3GQI ACP 15.6442
311 4O4F IHP 15.7258
312 4O4F ATP 15.7258
313 5UR1 YY9 16.3987
314 5HZX 2GE 16.4773
315 5DBX ANP 16.7683
316 5K2M ADP 16.9811
317 1H2K OGA 17.0732
318 4Y85 499 17.1687
319 5FII PHE 17.6471
320 5VC5 96M 18.4659
321 4B1M FRU FRU 18.9189
322 3RI1 3RH 19.4888
323 5WNL STU 19.5906
324 3SRV S19 19.6023
325 4F4P 0SB 19.6023
326 5JKG 6LF 19.6141
327 2A19 ANP 19.7183
328 3O94 NCA 19.9052
329 3VOT ADP 20.1705
330 3H0L ADP 20.2128
331 4PNI KQQ 20.4545
332 4L9I 8PR 20.4545
333 3LQV ADE 20.5128
334 6ES0 BW8 20.8202
335 3ZO7 K6H 21.2766
336 4XH0 ADP 22.1591
337 2CSN CKI 23.2323
338 4BTK DTQ 23.4421
339 4E93 GUI 23.8636
340 4WNK 453 24.4318
341 5T8O 76Z 24.4318
342 4IDT T28 24.4318
343 4KBA 1QM 24.4318
344 4OTH DRN 24.7159
345 3KMW ATP 24.7232
346 6GQM F8H 25
347 2OO8 RAJ 25
348 1VJY 460 25.2841
349 5JGA 6KC 25.2841
350 4Y93 746 25.2841
351 5QIN J2V 25.2841
352 4YZC STU 25.679
353 5JFS 6K0 25.8523
354 5FBN 5WF 25.8523
355 3SXS PP2 25.8523
356 4BHN BH9 26.0479
357 5CEO 50D 26.1364
358 4AG8 AXI 26.1364
359 3PP0 03Q 26.1364
360 4ASE AV9 26.1364
361 3C1X CKK 26.1364
362 1U59 STU 26.4205
363 4UXL 5P8 26.4205
364 4FF8 14S 26.4205
365 5WO4 B7V 26.7045
366 3H9R TAK 26.7045
367 6GWR FEW 26.7045
368 3LXK MI1 26.9886
369 4GJ3 0XP 26.9886
370 6C7Y ADP 26.9886
371 4R78 AMP 27.2727
372 5HCY 60D 27.2727
373 2HK5 1BM 27.2727
374 5U6C 7YS 27.2727
375 5NKB 8ZT 27.8409
376 4EWH T77 27.8409
377 3PVW QRX 28.125
378 2H8H H8H 28.125
379 5UKL SIX 28.125
380 1Y57 MPZ 28.125
381 3G5D 1N1 28.125
382 1U5R ATP 28.1609
383 3GNI ATP 28.4091
384 3FC2 IBI 28.4091
385 5TA6 79D 28.4091
386 3KRL KRL 28.4091
387 4WB7 ATP 28.6932
388 4FL3 ANP 28.6932
389 4U0I 0LI 28.6932
390 5HES 032 28.6932
391 4YMJ 4EJ 28.6932
392 2F57 23D 29.0221
393 3TXO 07U 29.2614
394 6C0T EE4 29.2614
395 4QMN DB8 29.2614
396 3VRY B43 29.2614
397 1BYG STU 29.4964
398 4WB6 ATP 29.5455
399 2F2U M77 29.5455
400 4E1Z 0MX 29.5455
401 1XJD STU 29.5455
402 1K3A ACP 29.7659
403 2QCS ANP 30.1136
404 5LI9 ACP 30.1136
405 4I6H 1C8 30.1136
406 4DC2 ADE 30.1136
407 1JPA ANP 30.1282
408 3LXN MI1 30.1887
409 6GIN IR2 30.5648
410 2GU8 796 30.6818
411 3FHI ANP 30.6818
412 1RE8 BD2 30.6818
413 3IDB ANP 30.6818
414 1OPK P16 30.6818
415 3BU5 ATP 30.719
416 1IR3 ANP 30.719
417 4RFM 3P6 30.8271
418 3EKK GS2 30.9446
419 3NW7 LGV 30.9446
420 2OFV 242 31.0469
421 5OKT 9XK 31.2102
422 5LI1 ANP 31.25
423 6E2O S0L 31.25
424 4CSV STI 31.2727
425 4AT3 LTI 31.4381
426 3PLS ANP 31.8792
427 4TWP AXI 32.1033
428 1ZY5 ANP 33.2386
429 5MJA 7O3 33.5227
430 4P5Z Q7M 33.5227
431 2PVF ACP 33.5227
432 6A1G 9OL 34.9432
433 2Y6O 1N1 34.9432
434 3SLS ANP 35.2273
435 2XVD AS6 35.2273
436 3BZ3 YAM 35.8696
437 3E8N ATP 36.3636
438 3E8N VRA 36.3636
439 5TO8 7FM 36.5248
440 5EH0 5NW 36.9318
441 5N87 N66 36.9318
442 5EOB 5QQ 36.9906
443 3ALN ANP 37.5
444 5H2U 1N1 37.8277
445 6CZ3 FLJ 38.2576
446 2WEL K88 40.0612
447 5MY8 RXZ 41.4773
448 4UX9 ANP 41.7614
449 4IZY 1J2 42.0455
450 2B9H ADP 42.6136
451 3TTI KBI 42.6136
452 3HMO STU 42.6136
453 2B9I ADP 42.6136
454 2B9F ADP 42.6136
455 2B9J ADP 42.6136
456 3E7O 35F 42.6136
457 3PTG 932 42.6136
458 4WHZ 3NL 42.6136
459 5ZTN CUR 42.8977
460 2WU6 DKI 43.4659
461 4CRL C1I 43.75
462 1O9U ADZ 44.0341
463 5Y86 HRM 44.0341
464 4H3Q ANP 44.8864
465 3F7Z 34O 44.8864
466 6FYV 3NG 45.4545
467 4H3P ANP 45.4545
468 5BVE 4VG 45.7386
469 4LOO SB4 45.7386
470 6FYL 3NG 46.3068
471 5X8I SQZ 46.3068
472 3GC8 B45 46.3068
473 6G33 5ID 46.3068
474 1V0O INR 46.5278
475 4NST ADP 46.5909
476 4NST AF3 46.5909
477 3GC0 AMP 46.8085
478 5EFQ ADP 46.875
479 3ZRM ZRM 47.1591
480 4QTB 38Z 47.4432
481 2JLD AG1 47.7273
482 4NM5 ADP 47.7273
483 1CM8 ANP 48.2955
484 5AWM ANP 48.5795
485 1OUK 084 49.1477
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