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Receptor
PDB id Resolution Class Description Source Keywords
5XKM 2.16 Å EC: 3.1.4.17 CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX W METHYL-N-(1-(4-(TRIFLUOROMETHOXY)PHENYL)PROPYL)PYRAZOLO[1,5A ]PYRIMIDINE-3-CARBOXAMIDE HOMO SAPIENS HYDROLASE HYDROLASE INHIBITOR PDE2A
Ref.: DISCOVERY OF AN ORALLY BIOAVAILABLE, BRAIN-PENETRAT VIVO ACTIVE PHOSPHODIESTERASE 2A INHIBITOR LEAD SER THE TREATMENT OF COGNITIVE DISORDERS. J. MED. CHEM. V. 60 7658 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
87R B:2003;
F:2003;
C:2003;
E:2003;
A:2004;
D:2004;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
ic50 = 24 nM
378.348 C18 H17 F3 N4 O2 CC[C@...
MG C:2001;
A:2003;
D:2003;
E:2001;
F:2001;
B:2001;
D:2001;
A:2001;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
ZN E:2002;
C:2002;
B:2002;
F:2002;
D:2002;
A:2002;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6C7D 1.79 Å EC: 3.1.4.17 CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A WITH N-(1-AD 1-(2-CHLOROPHENYL)-4-METHYL-[1,2,4]TRIAZOLO[4,3-A]QUINOXALIC ARBOXAMIDE HOMO SAPIENS PHOSPHODIESTERASE HYDROLASE
Ref.: MATHEMATICAL AND STRUCTURAL CHARACTERIZATION OF STR NONADDITIVE STRUCTURE-ACTIVITY RELATIONSHIP CAUSED PROTEIN CONFORMATIONAL CHANGES. J. MED. CHEM. V. 61 7754 2018
Members (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 5U7K ic50 = 7.1 nM 7Y1 C20 H22 N6 O CCCOc1cncc....
2 6CYD ic50 = 2 nM FKG C16 H15 F3 N4 O2 CC1=Nc2c(c....
3 5TZA ic50 = 0.001 uM 7OG C22 H21 N5 O Cc1cc(n2c(....
4 6C7G ic50 = 0.00000001 M EOY C31 H34 Cl N5 O2 Cc1c2nnc(n....
5 5VP0 ic50 = 0.61 nM 9GJ C19 H18 F4 N4 O5 COC[C@H](c....
6 5U00 Kd = 0.002 uM 7OV C18 H15 F3 I N5 O Cc1cc(n2c(....
7 5U7I ic50 = 66.6 nM 7XS C20 H25 N5 O2 CC(C)Cc1c2....
8 5U7J ic50 = 389.6 nM 7XV C18 H22 N4 O2 CC(C)Cc1nn....
9 5XKM ic50 = 24 nM 87R C18 H17 F3 N4 O2 CC[C@H](c1....
10 6B98 Ki = 22.4 uM D07 C7 H8 Cl N5 CNc1c2cnn(....
11 6B96 Ki = 14.3 nM CZV C15 H11 Cl F3 N5 c1cc(ccc1C....
12 5U7D ic50 = 0.5 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
13 5TZX ic50 = 0.052 uM 7OY C18 H15 Cl F3 N5 O Cc1cc(n2c(....
14 6C7I ic50 = 0.00000001 M EP7 C22 H22 Cl N5 O2 Cc1c2nnc(n....
15 6CYB ic50 = 0.96 nM FKV C16 H12 F6 N4 O2 C[C@@H](c1....
16 6B97 Ki = 0.237 uM CZY C15 H13 Cl F3 N5 C[C@H](c1c....
17 5TZZ ic50 = 0.008 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
18 5VP1 ic50 = 51 nM 9GA C22 H22 F3 N7 O3 Cc1cn2c(c(....
19 4HTX ic50 = 4.7 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
20 6EZF - C6Z C11 H8 Cl2 N2 S c1cc(c(cc1....
21 5TZ3 ic50 = 0.14 uM 7OM C22 H22 N6 O Cc1cc(n2c(....
22 5TZH ic50 = 0.679 uM 7OP C18 H16 F3 N5 O Cc1cc(n2c(....
23 5TZC ic50 = 0.008 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
24 3ITU ic50 = 40 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
25 6C7F ic50 = 0.00000001 M EOS C22 H22 Cl N5 O2 Cc1c2nnc(n....
26 6C7E ic50 = 0.00000001 M EOG C18 H14 Cl N5 O Cc1c2nnc(n....
27 6C7J ic50 = 0.00000001 M EPV C25 H28 Cl N5 O2 Cc1c2nnc(n....
28 4JIB ic50 = 45 nM 1L6 C23 H28 N6 O2 CCC(C)(C)c....
29 5U7L ic50 = 4.9 nM 7Y4 C24 H30 N8 CCc1ccc(cc....
30 4D09 ic50 = 1.7 nM 788 C24 H19 N5 O Cc1c2nnc(n....
31 6C7D ic50 = 0.00000001 M EOJ C27 H26 Cl N5 O Cc1c2nnc(n....
32 5TZW ic50 = 0.987 uM 7P4 C18 H15 F4 N5 O Cc1cc(n2c(....
33 6CYC ic50 = 14 nM FKJ C15 H13 F3 N4 O3 C[C@@H](c1....
34 4D08 ic50 = 10 nM Q2T C24 H28 N6 O2 CCCCOc1cc(....
70% Homology Family (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 5U7K ic50 = 7.1 nM 7Y1 C20 H22 N6 O CCCOc1cncc....
2 6CYD ic50 = 2 nM FKG C16 H15 F3 N4 O2 CC1=Nc2c(c....
3 5TZA ic50 = 0.001 uM 7OG C22 H21 N5 O Cc1cc(n2c(....
4 6C7G ic50 = 0.00000001 M EOY C31 H34 Cl N5 O2 Cc1c2nnc(n....
5 5VP0 ic50 = 0.61 nM 9GJ C19 H18 F4 N4 O5 COC[C@H](c....
6 5U00 Kd = 0.002 uM 7OV C18 H15 F3 I N5 O Cc1cc(n2c(....
7 5U7I ic50 = 66.6 nM 7XS C20 H25 N5 O2 CC(C)Cc1c2....
8 5U7J ic50 = 389.6 nM 7XV C18 H22 N4 O2 CC(C)Cc1nn....
9 5XKM ic50 = 24 nM 87R C18 H17 F3 N4 O2 CC[C@H](c1....
10 6B98 Ki = 22.4 uM D07 C7 H8 Cl N5 CNc1c2cnn(....
11 6B96 Ki = 14.3 nM CZV C15 H11 Cl F3 N5 c1cc(ccc1C....
12 5U7D ic50 = 0.5 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
13 5TZX ic50 = 0.052 uM 7OY C18 H15 Cl F3 N5 O Cc1cc(n2c(....
14 6C7I ic50 = 0.00000001 M EP7 C22 H22 Cl N5 O2 Cc1c2nnc(n....
15 6CYB ic50 = 0.96 nM FKV C16 H12 F6 N4 O2 C[C@@H](c1....
16 6B97 Ki = 0.237 uM CZY C15 H13 Cl F3 N5 C[C@H](c1c....
17 5TZZ ic50 = 0.008 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
18 5VP1 ic50 = 51 nM 9GA C22 H22 F3 N7 O3 Cc1cn2c(c(....
19 4HTX ic50 = 4.7 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
20 6EZF - C6Z C11 H8 Cl2 N2 S c1cc(c(cc1....
21 5TZ3 ic50 = 0.14 uM 7OM C22 H22 N6 O Cc1cc(n2c(....
22 5TZH ic50 = 0.679 uM 7OP C18 H16 F3 N5 O Cc1cc(n2c(....
23 5TZC ic50 = 0.008 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
24 3ITU ic50 = 40 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
25 6C7F ic50 = 0.00000001 M EOS C22 H22 Cl N5 O2 Cc1c2nnc(n....
26 6C7E ic50 = 0.00000001 M EOG C18 H14 Cl N5 O Cc1c2nnc(n....
27 6C7J ic50 = 0.00000001 M EPV C25 H28 Cl N5 O2 Cc1c2nnc(n....
28 4JIB ic50 = 45 nM 1L6 C23 H28 N6 O2 CCC(C)(C)c....
29 5U7L ic50 = 4.9 nM 7Y4 C24 H30 N8 CCc1ccc(cc....
30 4D09 ic50 = 1.7 nM 788 C24 H19 N5 O Cc1c2nnc(n....
31 6C7D ic50 = 0.00000001 M EOJ C27 H26 Cl N5 O Cc1c2nnc(n....
32 5TZW ic50 = 0.987 uM 7P4 C18 H15 F4 N5 O Cc1cc(n2c(....
33 6CYC ic50 = 14 nM FKJ C15 H13 F3 N4 O3 C[C@@H](c1....
34 4D08 ic50 = 10 nM Q2T C24 H28 N6 O2 CCCCOc1cc(....
50% Homology Family (205)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2CHM ic50 = 5.5 nM 3P4 C23 H29 N6 O3 CCc1c2c([n....
2 3TGG - 0H3 C23 H31 N5 O4 CCCOCCN1c2....
3 3HDZ ic50 = 51 nM PD6 C18 H19 N3 O CCCCN1C=CC....
4 3TGE ic50 = 0.07 nM TGE C24 H32 N6 O4 CCCOCCN1c2....
5 3B2R - VDN C23 H32 N6 O4 S CCCc1nc(c2....
6 2H44 ic50 = 1.7 uM 7CA C27 H32 O10 C[C@H]1[C@....
7 2H42 ic50 = 2.4 nM VIA C22 H30 N6 O4 S CCCc1c2c(n....
8 1T9S - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
9 4MD6 ic50 = 17 nM 24E C22 H15 N O3 S c1ccc2c(c1....
10 1UHO Kd ~ 0.6 nM VDN C23 H32 N6 O4 S CCCc1nc(c2....
11 1UDT Kd ~ 0.5 nM VIA C22 H30 N6 O4 S CCCc1c2c(n....
12 1RKP - IBM C10 H14 N4 O2 CC(C)CN1c2....
13 4IA0 ic50 = 77 nM 5BB C25 H37 Br N4 O4 S CCCCCCCCC1....
14 3SIE ic50 = 13.3 nM 5BO C20 H27 Br N4 O4 S CCCOc1ccc(....
15 3HC8 ic50 = 2.9 nM PD4 C24 H32 N6 O4 CCCOCCN1c2....
16 1XP0 ic50 = 0.001 uM VDN C23 H32 N6 O4 S CCCc1nc(c2....
17 1XOZ ic50 = 0.0012 uM CIA C22 H19 N3 O4 CN1CC(=O)N....
18 4I9Z ic50 = 18.2 nM 5BA C23 H31 Br N4 O3 CCCOc1ccc(....
19 1TBF - VIA C22 H30 N6 O4 S CCCc1c2c(n....
20 4OEX Kd = 0.00000145 M 5EO C20 H28 N4 O4 S CCCOc1ccc(....
21 4G2Y ic50 = 1.6 nM NI5 C21 H28 N4 O4 S CCCOc1ccc(....
22 4OEW Kd = 0.00000145 M 5IO C20 H27 I N4 O4 S CCCOc1ccc(....
23 1Y2B ic50 = 82 uM DEE C8 H12 N2 O2 CCOC(=O)c1....
24 1TBB - ROL C16 H21 N O3 COc1ccc(cc....
25 4W1O - 3GJ C19 H17 Cl2 N3 O4 CCc1cc(on1....
26 5LBO - 6M5 C33 H40 N6 O4 COc1ccc(cc....
27 1ZKN - IBM C10 H14 N4 O2 CC(C)CN1c2....
28 3SL4 ic50 = 0.027 uM JN4 C21 H21 N3 O4 S C=CNC(=O)N....
29 1XOQ ic50 = 0.68 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
30 1Y2E ic50 = 0.16 uM 5DE C14 H17 N3 O2 CCOC(=O)c1....
31 1PTW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
32 5WQA ic50 = 0.011 uM J20 C36 H26 O5 COc1ccc(cc....
33 1Y2D ic50 = 2 uM 4DE C15 H18 N2 O3 CCOC(=O)c1....
34 6F8W ic50 = 23 uM D0E C22 H29 N3 O4 COc1ccc(cc....
35 1XON ic50 = 0.021 nM PIL C18 H18 Cl2 N2 O3 COc1ccc(cc....
36 1TB7 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
37 6FDC ic50 = 2.3 uM DD5 C22 H29 F2 N3 O4 c1cc(c(cc1....
38 1XOR ic50 = 0.39 uM ZAR C12 H10 F2 N2 O3 COc1cc(ccc....
39 3G4K ic50 = 288 nM ROL C16 H21 N O3 COc1ccc(cc....
40 1Y2C ic50 = 0.27 uM 3DE C14 H17 N2 O2 CCOC(=O)c1....
41 2FM0 ic50 = 0.4 nM M98 C23 H18 F8 N2 O4 S c1cc(c[n+]....
42 6F8T ic50 = 7 uM CZT C22 H34 N2 O5 C[C@@H]1CN....
43 1Y2K ic50 = 0.021 uM 7DE C14 H15 N3 O4 CCOC(=O)c1....
44 1XOM ic50 = 0.011 uM CIO C20 H25 N O4 COc1ccc(cc....
45 2PW3 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
46 1Q9M ic50 = 0.33 uM ROL C16 H21 N O3 COc1ccc(cc....
47 4WCU ic50 = 3 nM 3KQ C24 H22 Cl2 N2 O5 COc1ccc(c(....
48 6F8U ic50 = 0.8 uM CZQ C21 H28 F2 N2 O5 C[C@@H]1CN....
49 2FM5 ic50 = 43 nM M99 C23 H18 F8 N2 O4 S c1cc(c[n+]....
50 3G4I - D71 C19 H13 N5 O4 c1cc(cc(c1....
51 6F6U ic50 = 16 uM CV8 C21 H30 N2 O5 C[C@@H]1CN....
52 6F8V ic50 = 16 uM D0B C24 H33 N3 O4 C[C@@H]1CN....
53 3G4L ic50 = 5.8 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
54 4G2J ic50 = 14 nM 0WF C21 H25 N5 O2 C[C@H](C1=....
55 3K3H - BYE C15 H12 Cl F3 N4 O C[C@@H](CC....
56 3DY8 - IBM C10 H14 N4 O2 CC(C)CN1c2....
57 3DYN - PCG C10 H12 N5 O7 P c1nc2c(n1[....
58 3DYQ - PCG C10 H12 N5 O7 P c1nc2c(n1[....
59 3JSW ic50 = 66 nM JAR C20 H25 N5 O C[C@@H]1C[....
60 3DYS - IBM C10 H14 N4 O2 CC(C)CN1c2....
61 4E90 ic50 = 8 nM 7RG C20 H25 N7 O2 C[C@@H]1C[....
62 5U7K ic50 = 7.1 nM 7Y1 C20 H22 N6 O CCCOc1cncc....
63 6CYD ic50 = 2 nM FKG C16 H15 F3 N4 O2 CC1=Nc2c(c....
64 5TZA ic50 = 0.001 uM 7OG C22 H21 N5 O Cc1cc(n2c(....
65 6C7G ic50 = 0.00000001 M EOY C31 H34 Cl N5 O2 Cc1c2nnc(n....
66 5VP0 ic50 = 0.61 nM 9GJ C19 H18 F4 N4 O5 COC[C@H](c....
67 5U00 Kd = 0.002 uM 7OV C18 H15 F3 I N5 O Cc1cc(n2c(....
68 5U7I ic50 = 66.6 nM 7XS C20 H25 N5 O2 CC(C)Cc1c2....
69 5U7J ic50 = 389.6 nM 7XV C18 H22 N4 O2 CC(C)Cc1nn....
70 5XKM ic50 = 24 nM 87R C18 H17 F3 N4 O2 CC[C@H](c1....
71 6B98 Ki = 22.4 uM D07 C7 H8 Cl N5 CNc1c2cnn(....
72 6B96 Ki = 14.3 nM CZV C15 H11 Cl F3 N5 c1cc(ccc1C....
73 5U7D ic50 = 0.5 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
74 5TZX ic50 = 0.052 uM 7OY C18 H15 Cl F3 N5 O Cc1cc(n2c(....
75 6C7I ic50 = 0.00000001 M EP7 C22 H22 Cl N5 O2 Cc1c2nnc(n....
76 6CYB ic50 = 0.96 nM FKV C16 H12 F6 N4 O2 C[C@@H](c1....
77 6B97 Ki = 0.237 uM CZY C15 H13 Cl F3 N5 C[C@H](c1c....
78 5TZZ ic50 = 0.008 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
79 5VP1 ic50 = 51 nM 9GA C22 H22 F3 N7 O3 Cc1cn2c(c(....
80 4HTX ic50 = 4.7 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
81 6EZF - C6Z C11 H8 Cl2 N2 S c1cc(c(cc1....
82 5TZ3 ic50 = 0.14 uM 7OM C22 H22 N6 O Cc1cc(n2c(....
83 5TZH ic50 = 0.679 uM 7OP C18 H16 F3 N5 O Cc1cc(n2c(....
84 5TZC ic50 = 0.008 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
85 3ITU ic50 = 40 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
86 6C7F ic50 = 0.00000001 M EOS C22 H22 Cl N5 O2 Cc1c2nnc(n....
87 6C7E ic50 = 0.00000001 M EOG C18 H14 Cl N5 O Cc1c2nnc(n....
88 6C7J ic50 = 0.00000001 M EPV C25 H28 Cl N5 O2 Cc1c2nnc(n....
89 4JIB ic50 = 45 nM 1L6 C23 H28 N6 O2 CCC(C)(C)c....
90 5U7L ic50 = 4.9 nM 7Y4 C24 H30 N8 CCc1ccc(cc....
91 4D09 ic50 = 1.7 nM 788 C24 H19 N5 O Cc1c2nnc(n....
92 6C7D ic50 = 0.00000001 M EOJ C27 H26 Cl N5 O Cc1c2nnc(n....
93 5TZW ic50 = 0.987 uM 7P4 C18 H15 F4 N5 O Cc1cc(n2c(....
94 6CYC ic50 = 14 nM FKJ C15 H13 F3 N4 O3 C[C@@H](c1....
95 4D08 ic50 = 10 nM Q2T C24 H28 N6 O2 CCCCOc1cc(....
96 5I2R ic50 = 0.019 uM 67A C20 H13 F3 N4 O2 c1ccc(cc1)....
97 4FCB ic50 = 2.9 nM 0T7 C25 H24 N4 O CCCc1nc(c2....
98 4LM3 Ki = 1200 uM 9ZE C10 H10 O3 CC(=O)c1cc....
99 5C29 Ki = 880 nM 4XY C11 H16 Cl N3 CCCNc1c(c(....
100 4MSC Ki = 1.1 uM 2ZT C19 H14 N2 O c1ccc2c(c1....
101 2OUQ - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
102 4MRW Ki = 500 uM MRW C9 H6 Cl N O c1cc2c(ccn....
103 5C2E Ki = 590 nM 4Y1 C18 H20 Cl N5 O S Cc1c(nc(nc....
104 4LKQ Ki = 450 uM 1XM C5 H5 N5 S c1c2c([nH]....
105 3LXG ic50 = 7.28 nM Z73 C15 H18 N4 O CCCc1nc(c2....
106 5AXP ic50 = 0.94 nM 4LK C23 H18 F N5 O4 COC1=CN(N=....
107 4ZO5 Ki = 0.15 nM 4Q0 C28 H25 N3 O5 CC(C)Oc1cc....
108 5C1W Ki = 8.7 uM 4XS C8 H8 Cl2 N2 Cc1c(nc(nc....
109 3UI7 Ki = 1 nM C1L C18 H22 N4 O2 Cc1cc(cc2c....
110 2OUY - CMP C10 H12 N5 O6 P c1nc(c2c(n....
111 3SNL ic50 = 0.7 nM 548 C19 H14 Cl F3 N4 Cc1cnccc1c....
112 4LM4 Ki = 910 uM JPZ C8 H6 N2 O c1ccc2c(c1....
113 2OUN - AMP C10 H14 N5 O7 P c1nc(c2c(n....
114 5EDI ic50 = 0.3 nM 5M9 C17 H22 Cl N7 Cc1cc(c(n2....
115 2OUR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
116 2Y0J ic50 = 12 nM AXC C18 H14 N6 S Cc1nc2c3cc....
117 4FCD ic50 = 0.28 nM 0T6 C18 H15 Cl N4 O2 Cc1c2nnc3c....
118 5B4L ic50 = 0.76 nM 6DW C28 H27 N7 O2 c1ccc(cc1)....
119 5C2H Ki = 0.0082 nM 4XU C23 H24 Cl N5 O S Cc1c(nc(nc....
120 4YS7 ic50 = 0.001 uM 4GK C20 H19 N7 Cc1cnc(c2n....
121 5EDH - 5MF C17 H24 N8 CCc1cnc(n2....
122 4PHW ic50 = 0.1 nM 2W1 C24 H21 N3 O3 c1ccc2c(c1....
123 4BBX ic50 = 60 nM LKF C18 H24 N6 O2 Cc1c(n2ccn....
124 5DH5 Ki = 0.23 nM 5AY C20 H21 N7 O Cn1cc(cn1)....
125 4P1R ic50 = 4.1 nM 2KR C19 H17 N5 O Cc1ccc(nc1....
126 4LLP Ki = 450 uM 4ZE C7 H9 N O Cc1cc(ccc1....
127 5UWF ic50 = 0.059 uM 8Q7 C22 H19 F2 N5 O3 S COc1ccc(cc....
128 4MSH Ki = 210 uM 2D0 C7 H5 Cl N2 S c1cc2c(c(c....
129 5AXQ ic50 = 0.08 uM 4LP C28 H26 F N5 O3 CC1(c2c(cc....
130 4LM2 Ki = 940 uM 8ZE C9 H10 O3 c1cc2c(cc1....
131 4YQH ic50 = 0.009 uM 4F7 C19 H16 N4 c1ccc(cc1)....
132 5C2A Ki = 4.8 nM 4Y2 C14 H17 Cl N4 S Cc1c(nc(nc....
133 4DDL ic50 = 4.9 nM 0JQ C24 H30 N4 O3 Cc1cc(cnc1....
134 4P0N ic50 = 3.4 nM 1IR C18 H17 N5 O S COc1nc2ccc....
135 5EDG - 5MG C20 H12 Cl F3 N4 O2 c1ccc(cc1)....
136 4LLX Ki = 1300 uM 5ZE C6 H9 N3 Cc1cc(nc(n....
137 5C28 Ki = 2.2 uM 4XV C8 H10 Cl N3 Cc1c(nc(nc....
138 2OUU - 35G C10 H12 N5 O7 P c1nc2c(n1[....
139 4MVH ic50 = 4.5 nM 2F5 C22 H19 N5 O3 c1ccc2c(c1....
140 4HEU ic50 = 0.097 nM 15J C24 H25 N5 O2 c1ccc2c(c1....
141 4LLJ Ki = 380 uM 1XN C8 H9 N3 c1ccc2c(c1....
142 3SNI ic50 = 11 nM 546 C18 H17 N5 O Cc1ccncc1c....
143 4HF4 ic50 = 2.4 nM 15H C24 H25 N5 O2 S C[C@@H](C1....
144 3SN7 ic50 = 0.7 nM 540 C19 H17 F N4 O Cc1cnccc1c....
145 4AEL ic50 = 12 nM 4HN C23 H17 N3 O2 CCOc1ccccc....
146 4LLK Ki = 990 uM MEW C9 H8 N2 O CC1=Nc2ccc....
147 4MSA Ki = 500 uM 2ZM C7 H5 N3 O2 c1cc2c(cc1....
148 4MS0 Ki = 410 uM 2ZX C4 H5 Cl N4 c1c(nc(nc1....
149 4LM0 Ki = 560 uM 5NI C7 H5 N3 O2 c1cc2c(cc1....
150 4DFF Ki = 35 nM 0JP C16 H15 N3 O2 S COc1cc2c(c....
151 3WI2 ic50 = 601 nM P98 C26 H23 N3 O CC(C)c1nc2....
152 4MRZ Ki = 300 uM 2ZV C6 H7 N3 O2 Cc1ccnc(c1....
153 4LM1 Ki = 590 uM 7ZE C9 H6 N2 O2 c1cc2c(ccc....
154 5DH4 Ki = 58 nM 5AV C12 H12 Cl N5 S Cc1c(sc(n1....
155 5XUJ - 8G6 C13 H10 Cl N3 Cc1cc2nccc....
156 3UUO Ki = 11 nM 0CV C17 H21 N5 O Cc1cc(cc2c....
157 4MSN Ki = 94 uM 2ZQ C9 H6 N2 O2 c1cc2cccnc....
158 4XY2 ic50 = 8 nM 490 C25 H23 N5 O2 Cn1cc(c(n1....
159 5LAQ Ki = 0.63 nM 6M5 C33 H40 N6 O4 COc1ccc(cc....
160 3SHZ ic50 = 35.9 nM 5CO C20 H27 Cl N4 O4 S CCCOc1ccc(....
161 4G2W ic50 > 1000 nM NI0 C22 H32 N4 O4 S CCCOc1ccc(....
162 3QI4 ic50 = 117.2 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
163 4QGE ic50 = 0.6 nM 35O C20 H24 N6 O3 C[C@H](C(=....
164 3QI3 - PDB C15 H12 Cl F3 N4 O C[C@H](CC1....
165 4Y86 ic50 = 58 nM 49E C18 H20 Cl N5 O CC(c1ccc(c....
166 3ECN ic50 = 700 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
167 3HQW ic50 = 51 nM PF4 C21 H18 N2 O2 S COc1ccc(cc....
168 3QPO ic50 = 247 nM PFR C27 H28 N4 O2 COc1cc2c(c....
169 2OVV Kd = 12 nM PFH C24 H23 N3 O3 COc1cc2c(c....
170 3HR1 ic50 = 0.37 nM PF9 C25 H20 N4 O Cn1cc(c(n1....
171 3QPN ic50 = 17 nM PFK C20 H17 N3 O2 COc1cc2cnc....
172 3HQZ ic50 = 0.42 nM PF8 C24 H18 N4 O c1ccc2c(c1....
173 2O8H Ki = 25 nM 227 C24 H29 N5 O4 S CN1CCN(CC1....
174 3HQY ic50 = 11.5 nM PF6 C25 H20 N4 O c1ccc2c(c1....
175 2OVY Ki = 4 nM PFJ C22 H21 N5 O3 COc1cc2c(c....
176 3QPP ic50 = 12 nM PFW C31 H30 N4 O2 COc1cc2c(c....
177 2QYK ic50 = 3.3 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
178 3GWT ic50 = 7.94 pM 066 C27 H26 N4 O5 S Cc1cc(cc2c....
179 3WD9 ic50 = 8.3 nM QPC C24 H27 N5 O2 CC(C)(C)CN....
180 4KP6 ic50 = 0.87 nM 1S1 C12 H17 N9 CCC(CC)(C#....
181 4NW7 ic50 = 237 nM 2O5 C20 H17 Cl N4 O2 c1cc(cc(c1....
182 3FRG ic50 = 4 nM SK4 C18 H17 N3 O4 S COc1cccc(c....
183 1RO9 - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
184 1XOT ic50 = 3.8 uM VDN C23 H32 N6 O4 S CCCc1nc(c2....
185 1XLX ic50 = 0.025 uM CIO C20 H25 N O4 COc1ccc(cc....
186 3O57 ic50 = 79.4 pM ZG2 C29 H34 N6 O3 CCn1c2c(cn....
187 3HMV - HBT C17 H17 N3 O4 S C[C@H]1CCc....
188 3O56 ic50 = 794 pM ZG1 C21 H27 N7 O3 CCn1c2c(cn....
189 1XLZ ic50 = 0.96 uM FIL C15 H20 N2 O4 C/C(=NOC(=....
190 1XN0 ic50 = 0.57 uM ROL C16 H21 N O3 COc1ccc(cc....
191 1TB5 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
192 3D3P ic50 = 3.1 nM 20A C21 H25 N5 O2 CCn1c2c(cn....
193 3W5E ic50 = 11 nM NVW C25 H28 N4 O3 S CC(C)(C)NC....
194 4MYQ ic50 = 32 nM 19T C19 H18 Cl N3 O2 S CCc1c(nc(n....
195 2QYL ic50 = 0.65 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
196 1XOS ic50 = 20 uM VIA C22 H30 N6 O4 S CCCc1c2c(n....
197 1XM6 ic50 = 0.42 uM 5RM C14 H19 N O4 CCCOc1cc(c....
198 1RO6 Ki ~ 375 nM ROL C16 H21 N O3 COc1ccc(cc....
199 1Y2H ic50 = 0.056 uM 6DE C14 H15 Cl N2 O2 CCOC(=O)c1....
200 1ROR - AMP C10 H14 N5 O7 P c1nc(c2c(n....
201 5UOY ic50 = 0.027 uM 8HM C24 H27 N5 O3 S COc1ccc(cc....
202 5W6E ic50 = 21 nM 0NY C17 H21 N5 O2 Cc1cc([nH]....
203 5B25 Kd = 0.058 nM 4QJ C29 H26 F N7 O CN1C(=O)c2....
204 5UP0 ic50 = 0.46 uM 8HP C18 H15 Cl N4 O S c1cc(ccc1C....
205 3G4G ic50 = 19 nM D71 C19 H13 N5 O4 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 87R; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 87R 1 1
2 9GA 0.419048 0.797297
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6C7D; Ligand: EOJ; Similar sites found with APoc: 123
This union binding pocket(no: 1) in the query (biounit: 6c7d.bio2) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 5NNT DPV None
3 5TVI MYR None
4 1L0I PSR None
5 4PL9 ADP 1.63934
6 1AUA BOG 1.68919
7 4U6D 3DY 1.75439
8 1ZPD CIT 1.75439
9 2UW1 GVM 1.77515
10 1NF8 BOG 1.93237
11 2BCG GER 1.94175
12 4OB6 S2T 2.05279
13 2HFK E4H 2.19436
14 3O01 DXC 2.27273
15 4DE3 DN8 2.28137
16 6CGN DA 2.33918
17 6BR9 6OU 2.33918
18 6BR9 PGV 2.33918
19 2O0J ADP 2.33918
20 2REG CHT 2.34899
21 4XCP PLM 2.35294
22 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.38095
23 6CB2 OLC 2.38908
24 4WGF HX2 2.43902
25 5X80 SAL 2.5
26 1DKU ABM 2.52366
27 3TDC 0EU 2.63158
28 4G8R 96P 2.63158
29 5OLK DTP 2.63158
30 5WIU AQD 2.63158
31 1R6N 434 2.8436
32 3X01 AMP 2.92398
33 2WPW ACO 2.94985
34 3OUM TOF 3.01724
35 5I8F ML1 3.0303
36 1ZED PNP 3.21637
37 5JH2 A2P 3.22581
38 1W3R PYR 3.24074
39 3CHT 4NB 3.27381
40 5DQW ADP 3.31754
41 1BWO LPC 3.33333
42 3RV5 DXC 3.37079
43 3V1S 0LH 3.72671
44 2JC9 ADN 3.80117
45 5OPM DTP 3.80117
46 3VSV XYP 3.80117
47 1OW4 2AN 3.87597
48 2BHW NEX 3.87931
49 6FS8 E4Z 3.90244
50 1XZ3 ICF 4.02299
51 3B9Z CO2 4.09357
52 1SQL GUN 4.10959
53 1H8G CHT 4.21053
54 1GEG GLC 4.29688
55 2CIX CEJ 4.34783
56 2HHP FLC 4.38596
57 1K7L 544 4.51389
58 2Q4X HMH 4.52489
59 5LX9 OLB 4.56026
60 3F8C HT1 4.7619
61 5M36 9SZ 4.80349
62 3AQT RCO 4.89796
63 3KO0 TFP 4.9505
64 3RLF MAL 4.97076
65 4ARE FLC 4.97076
66 4MG8 27J 5.09804
67 3T6E UQ9 5.12821
68 3W54 RNB 5.16717
69 4TV1 36M 5.17928
70 5ICK FEZ 5.24017
71 1Q7L GLY 5.68182
72 4WQ2 3SU 5.78035
73 5N17 8FK 5.7971
74 5FQK 6NT 5.94796
75 2WOR 2AN 6
76 1KAP GLY SER ASN SER 6.14035
77 5V4R MGT 6.17284
78 3P9T TCL 6.39269
79 1TV5 N8E 6.43275
80 1J78 VDY 6.43275
81 4OPC PGT 6.43275
82 4OPC FDA 6.43275
83 4RYV ZEA 6.45161
84 5DZ2 212 6.50888
85 5CHR 4NC 6.56934
86 4F4S EFO 6.57895
87 3GN8 DEX 6.82731
88 5EY0 GTP 6.93431
89 1M2Z BOG 7.00389
90 4IA6 EIC 7.01754
91 6HQD SRT 7.30994
92 5IM3 DTP 7.30994
93 2VDY HCY 7.30994
94 4V2O CLQ 7.31707
95 3KP6 SAL 7.94702
96 5C1M 4VO 8
97 5C1M OLC 8
98 5C1M CLR 8
99 4ZGM 32M 8.19672
100 1TIQ COA 8.33333
101 5Y79 3PG 9.72644
102 5MWE TCE 9.87654
103 6BR8 PGV 9.92064
104 5KAU RHQ 10.303
105 4OGQ 2WD 10.6977
106 5NM7 GLY 11.2782
107 6AYI C3G 11.5578
108 1JAY F42 11.7925
109 2XRH NIO 12
110 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 12.1339
111 5W7B MYR 13.4503
112 5Y02 HBX 14.9533
113 2Y69 CHD 15
114 5ZQ4 AMP 16.6667
115 3NJQ NJQ 18.6528
116 4OR7 25U 18.7879
117 5Z84 CHD 22.449
118 5ZCO CHD 22.449
119 5W97 CHD 22.449
120 3N7S 3N7 22.6087
121 3PMA SCR 31.0345
122 5G57 6M5 39.4737
123 5OHJ 9VE 42.9825
Pocket No.: 2; Query (leader) PDB : 6C7D; Ligand: EOJ; Similar sites found with APoc: 16
This union binding pocket(no: 2) in the query (biounit: 6c7d.bio4) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3KPE TM3 None
2 2IMP LAC 1.46199
3 5UC4 83S 2.27273
4 6G47 SIA 2.39234
5 4K90 MLA 2.7907
6 6BMM OLB 3.07167
7 6BMS POV 3.51906
8 3G4Q MCH 4.10959
9 5AAV GW5 5.15873
10 1IQ7 NAG 5.55556
11 1T0S BML 6.72515
12 3IT1 TLA 8.77193
13 2FDW D3G 9.94152
14 5ODQ 9SB 10.5263
15 5C9J DAO 13.1313
16 1HBK COA 15.7303
Pocket No.: 3; Query (leader) PDB : 6C7D; Ligand: EOJ; Similar sites found with APoc: 15
This union binding pocket(no: 3) in the query (biounit: 6c7d.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 5TVI O8N None
3 4DO1 ANN 1.46199
4 2GBB CIT 1.92308
5 4L9Z OXL 2.94985
6 2V95 HCY 3.21637
7 4MGD 27N 5.09804
8 5YVK 0HZ 5.33333
9 6AYH C3G 6.46766
10 4LSJ LSJ 6.97674
11 5UGW GSH 7.42857
12 4RJD TFP 7.57576
13 2GWH PCI 9.39597
14 1LNX URI 9.87654
15 4O4Z N2O 16.8831
Pocket No.: 4; Query (leader) PDB : 6C7D; Ligand: EOJ; Similar sites found with APoc: 19
This union binding pocket(no: 4) in the query (biounit: 6c7d.bio3) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 4OKE AMP 1.19048
2 5DT6 GLU 1.49813
3 2PFC PLM 2.18579
4 5L2R MLA 2.33918
5 5NTP 98E 2.52101
6 5AZC PGT 2.63158
7 1F4F TP3 3.0303
8 1VBR XYS XYP 3.04878
9 2GJ5 VD3 3.7037
10 3SP6 IL2 4.5614
11 5M37 9SZ 4.78261
12 2NPA MMB 4.81482
13 5H9Y BGC BGC BGC BGC BGC 4.97076
14 4TUZ 36J 5.09804
15 5AIP 4HP 8.90411
16 1N8V BDD 10.7143
17 6CS9 PIO 12.1951
18 6C0B PAM 17.9487
19 1MT1 AG2 18.5841
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