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Receptor
PDB id Resolution Class Description Source Keywords
3QPP 1.8 Å EC: 3.1.4.35 STRUCTURE OF PDE10-INHIBITOR COMPLEX RATTUS NORVEGICUS PHOSPHODIESTERASE INHIBITORS STRUCTURE-BASED DRUG DESIGN HHYDROLASE INHIBITOR COMPLEX
Ref.: USE OF STRUCTURE-BASED DESIGN TO DISCOVER A POTENT, SELECTIVE, IN VIVO ACTIVE PHOSPHODIESTERASE 10A INH LEAD SERIES FOR THE TREATMENT OF SCHIZOPHRENIA. J.MED.CHEM. V. 54 4536 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS A:900;
A:901;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
MG A:2;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
PFW A:999;
Valid;
none;
ic50 = 12 nM
490.596 C31 H30 N4 O2 COc1c...
SO4 A:997;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
ZN A:1;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HR1 1.53 Å EC: 3.1.4.35 DISCOVERY OF NOVEL INHIBITORS OF PDE10A RATTUS NORVEGICUS PHOSPHODIESTERASE 10A PDE 10A PDE10 INHIBITORS ALLOSTERICENZYME ALTERNATIVE SPLICING CAMP CAMP-BINDING CGMP CGMP-BINDING CYTOPLASM HYDROLASE MAGNESIUM METAL- BINDING NUCLEOTIDE-BINDING ZINC HYDROLASE/HYDROLASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF A NOVEL CLASS OF PHOSPHODIESTERASE 10A INHIBITORS AND IDENTIFICATION OF CLINICAL CANDIDATE 2-[4-(1-METHYL-4-PYRIDIN-4-YL-1H-PYRAZOL-3-YL)-PHENOXYMETHYL]-QUINOLINE (PF-2545920) FOR THE TREATMENT OF SCHIZOPHRENIA J.MED.CHEM.
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3HQW ic50 = 51 nM PF4 C21 H18 N2 O2 S COc1ccc(cc....
2 3QPO ic50 = 247 nM PFR C27 H28 N4 O2 COc1cc2c(c....
3 2OVV Kd = 12 nM PFH C24 H23 N3 O3 COc1cc2c(c....
4 3HR1 ic50 = 0.37 nM PF9 C25 H20 N4 O Cn1cc(c(n1....
5 3QPN ic50 = 17 nM PFK C20 H17 N3 O2 COc1cc2cnc....
6 3HQZ ic50 = 0.42 nM PF8 C24 H18 N4 O c1ccc2c(c1....
7 2O8H Ki = 25 nM 227 C24 H29 N5 O4 S CN1CCN(CC1....
8 3HQY ic50 = 11.5 nM PF6 C25 H20 N4 O c1ccc2c(c1....
9 2OVY Ki = 4 nM PFJ C22 H21 N5 O3 COc1cc2c(c....
10 3QPP ic50 = 12 nM PFW C31 H30 N4 O2 COc1cc2c(c....
70% Homology Family (73)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 5I2R ic50 = 0.019 uM 67A C20 H13 F3 N4 O2 c1ccc(cc1)....
2 4FCB ic50 = 2.9 nM 0T7 C25 H24 N4 O CCCc1nc(c2....
3 4LM3 Ki = 1200 uM 9ZE C10 H10 O3 CC(=O)c1cc....
4 5C29 Ki = 880 nM 4XY C11 H16 Cl N3 CCCNc1c(c(....
5 4MSC Ki = 1.1 uM 2ZT C19 H14 N2 O c1ccc2c(c1....
6 2OUQ - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
7 4MRW Ki = 500 uM MRW C9 H6 Cl N O c1cc2c(ccn....
8 5C2E Ki = 590 nM 4Y1 C18 H20 Cl N5 O S Cc1c(nc(nc....
9 4LKQ Ki = 450 uM 1XM C5 H5 N5 S c1c2c([nH]....
10 3LXG ic50 = 7.28 nM Z73 C15 H18 N4 O CCCc1nc(c2....
11 5AXP ic50 = 0.94 nM 4LK C23 H18 F N5 O4 COC1=CN(N=....
12 4ZO5 Ki = 0.15 nM 4Q0 C28 H25 N3 O5 CC(C)Oc1cc....
13 5C1W Ki = 8.7 uM 4XS C8 H8 Cl2 N2 Cc1c(nc(nc....
14 3UI7 Ki = 1 nM C1L C18 H22 N4 O2 Cc1cc(cc2c....
15 2OUY - CMP C10 H12 N5 O6 P c1nc(c2c(n....
16 3SNL ic50 = 0.7 nM 548 C19 H14 Cl F3 N4 Cc1cnccc1c....
17 4LM4 Ki = 910 uM JPZ C8 H6 N2 O c1ccc2c(c1....
18 2OUN - AMP C10 H14 N5 O7 P c1nc(c2c(n....
19 5EDI ic50 = 0.3 nM 5M9 C17 H22 Cl N7 Cc1cc(c(n2....
20 2OUR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
21 2Y0J ic50 = 12 nM AXC C18 H14 N6 S Cc1nc2c3cc....
22 4FCD ic50 = 0.28 nM 0T6 C18 H15 Cl N4 O2 Cc1c2nnc3c....
23 5B4L ic50 = 0.76 nM 6DW C28 H27 N7 O2 c1ccc(cc1)....
24 5C2H Ki = 0.0082 nM 4XU C23 H24 Cl N5 O S Cc1c(nc(nc....
25 4YS7 ic50 = 0.001 uM 4GK C20 H19 N7 Cc1cnc(c2n....
26 5EDH - 5MF C17 H24 N8 CCc1cnc(n2....
27 4PHW ic50 = 0.1 nM 2W1 C24 H21 N3 O3 c1ccc2c(c1....
28 4BBX ic50 = 60 nM LKF C18 H24 N6 O2 Cc1c(n2ccn....
29 5DH5 Ki = 0.23 nM 5AY C20 H21 N7 O Cn1cc(cn1)....
30 4P1R ic50 = 4.1 nM 2KR C19 H17 N5 O Cc1ccc(nc1....
31 4LLP Ki = 450 uM 4ZE C7 H9 N O Cc1cc(ccc1....
32 5UWF ic50 = 0.059 uM 8Q7 C22 H19 F2 N5 O3 S COc1ccc(cc....
33 4MSH Ki = 210 uM 2D0 C7 H5 Cl N2 S c1cc2c(c(c....
34 5AXQ ic50 = 0.08 uM 4LP C28 H26 F N5 O3 CC1(c2c(cc....
35 4LM2 Ki = 940 uM 8ZE C9 H10 O3 c1cc2c(cc1....
36 4YQH ic50 = 0.009 uM 4F7 C19 H16 N4 c1ccc(cc1)....
37 5C2A Ki = 4.8 nM 4Y2 C14 H17 Cl N4 S Cc1c(nc(nc....
38 4DDL ic50 = 4.9 nM 0JQ C24 H30 N4 O3 Cc1cc(cnc1....
39 4P0N ic50 = 3.4 nM 1IR C18 H17 N5 O S COc1nc2ccc....
40 5EDG - 5MG C20 H12 Cl F3 N4 O2 c1ccc(cc1)....
41 4LLX Ki = 1300 uM 5ZE C6 H9 N3 Cc1cc(nc(n....
42 5C28 Ki = 2.2 uM 4XV C8 H10 Cl N3 Cc1c(nc(nc....
43 2OUU - 35G C10 H12 N5 O7 P c1nc2c(n1[....
44 4MVH ic50 = 4.5 nM 2F5 C22 H19 N5 O3 c1ccc2c(c1....
45 4HEU ic50 = 0.097 nM 15J C24 H25 N5 O2 c1ccc2c(c1....
46 4LLJ Ki = 380 uM 1XN C8 H9 N3 c1ccc2c(c1....
47 3SNI ic50 = 11 nM 546 C18 H17 N5 O Cc1ccncc1c....
48 4HF4 ic50 = 2.4 nM 15H C24 H25 N5 O2 S C[C@@H](C1....
49 3SN7 ic50 = 0.7 nM 540 C19 H17 F N4 O Cc1cnccc1c....
50 4AEL ic50 = 12 nM 4HN C23 H17 N3 O2 CCOc1ccccc....
51 4LLK Ki = 990 uM MEW C9 H8 N2 O CC1=Nc2ccc....
52 4MSA Ki = 500 uM 2ZM C7 H5 N3 O2 c1cc2c(cc1....
53 4MS0 Ki = 410 uM 2ZX C4 H5 Cl N4 c1c(nc(nc1....
54 4LM0 Ki = 560 uM 5NI C7 H5 N3 O2 c1cc2c(cc1....
55 4DFF Ki = 35 nM 0JP C16 H15 N3 O2 S COc1cc2c(c....
56 3WI2 ic50 = 601 nM P98 C26 H23 N3 O CC(C)c1nc2....
57 4MRZ Ki = 300 uM 2ZV C6 H7 N3 O2 Cc1ccnc(c1....
58 4LM1 Ki = 590 uM 7ZE C9 H6 N2 O2 c1cc2c(ccc....
59 5DH4 Ki = 58 nM 5AV C12 H12 Cl N5 S Cc1c(sc(n1....
60 5XUJ - 8G6 C13 H10 Cl N3 Cc1cc2nccc....
61 3UUO Ki = 11 nM 0CV C17 H21 N5 O Cc1cc(cc2c....
62 4MSN Ki = 94 uM 2ZQ C9 H6 N2 O2 c1cc2cccnc....
63 4XY2 ic50 = 8 nM 490 C25 H23 N5 O2 Cn1cc(c(n1....
64 3HQW ic50 = 51 nM PF4 C21 H18 N2 O2 S COc1ccc(cc....
65 3QPO ic50 = 247 nM PFR C27 H28 N4 O2 COc1cc2c(c....
66 2OVV Kd = 12 nM PFH C24 H23 N3 O3 COc1cc2c(c....
67 3HR1 ic50 = 0.37 nM PF9 C25 H20 N4 O Cn1cc(c(n1....
68 3QPN ic50 = 17 nM PFK C20 H17 N3 O2 COc1cc2cnc....
69 3HQZ ic50 = 0.42 nM PF8 C24 H18 N4 O c1ccc2c(c1....
70 2O8H Ki = 25 nM 227 C24 H29 N5 O4 S CN1CCN(CC1....
71 3HQY ic50 = 11.5 nM PF6 C25 H20 N4 O c1ccc2c(c1....
72 2OVY Ki = 4 nM PFJ C22 H21 N5 O3 COc1cc2c(c....
73 3QPP ic50 = 12 nM PFW C31 H30 N4 O2 COc1cc2c(c....
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: PFW; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 PFW 1 1
2 PFR 0.708738 1
3 PFK 0.458716 0.716981
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HR1; Ligand: PF9; Similar sites found with APoc: 130
This union binding pocket(no: 1) in the query (biounit: 3hr1.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4F4S EFO None
2 4RJD TFP None
3 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 1.25523
4 2HHP FLC 1.31579
5 5VRH OLB 1.31579
6 6BMS POV 1.46628
7 3VRV YSD 1.47601
8 5OLK DTP 1.84211
9 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.04082
10 3B6C SDN 2.13675
11 5AZC PGT 2.33333
12 4TV1 36M 2.39044
13 1GXO ADA ADA ADA 2.40964
14 3LN0 52B 2.63158
15 1I0B PEL 2.71084
16 2AX9 BHM 2.73438
17 6DIO CIT 2.89474
18 4OKD GLC GLC GLC 2.89474
19 5LX9 OLB 2.9316
20 1T27 PCW 2.95203
21 2WOR 2AN 3
22 2CIX CEJ 3.01003
23 2O1V ADP 3.15789
24 2UW1 GVM 3.25444
25 1NF8 BOG 3.38164
26 6CB2 OLC 3.41297
27 1TV5 N8E 3.42105
28 2HZL PYR 3.42105
29 3B9Z CO2 3.42105
30 5V3Y 5V8 3.4965
31 1M2Z BOG 3.50195
32 5KGS 6SR 3.68421
33 3HYW DCQ 3.72093
34 2GBB CIT 3.84615
35 5OPJ AHR 3.94737
36 3F8C HT1 3.96825
37 3NGU ADP 3.97351
38 3L9R L9R 4.08163
39 3L9R L9Q 4.08163
40 6AP8 BNY 4.08922
41 5LWY OLB 4.21053
42 4QO5 NAG 4.21053
43 1ZPD CIT 4.21053
44 5V4R MGT 4.47368
45 6B21 C9V 4.47368
46 3B96 MYA 4.73684
47 1JA9 PYQ 4.74453
48 4DE3 DN8 4.94297
49 4DE2 DN3 4.94297
50 5W7B MYR 4.96454
51 1SR7 MOF 5.01931
52 4MNS 2AX 5.03145
53 3MBG FAD 5.03597
54 3E85 BSU 5.06329
55 2Q2Y ADP 5.17711
56 2Q2Y MKR 5.17711
57 3O01 DXC 5.19481
58 5B4B LP5 5.24194
59 4F7E 0SH 5.30035
60 2GWH PCI 5.36913
61 5XJ7 87O 5.47264
62 5EEH P9P 5.52632
63 3O55 FAD 5.6
64 1R6N 434 5.6872
65 1M13 HYF 5.6962
66 5UGW GSH 5.71429
67 5IM3 DTP 5.78947
68 3WYJ H78 5.92885
69 4DW4 U5P 5.98802
70 3G08 FEE 6.06061
71 3SCM LGN 6.06061
72 5IXK 6EW 6.14035
73 2E2R 2OH 6.14754
74 5OCA 9QZ 6.34921
75 4RYV ZEA 6.45161
76 5UC4 83S 6.57895
77 3SFI 3SF 6.77966
78 1GNI OLA 7.10526
79 2HJ3 FAD 7.2
80 2E3N 6CM 7.45098
81 1DTL BEP 8.07453
82 2HFP NSI 8.15603
83 2RH1 CLR 8.1579
84 1XVB 3BR 8.23529
85 1YC4 43P 8.33333
86 4G86 BNT 8.4507
87 1NU4 MLA 9.27835
88 3KP6 SAL 9.47368
89 4WO4 JLS 10
90 5WL1 CUY 10.101
91 5WL1 D3D 10.101
92 3HUJ AGH 10.101
93 5C9J DAO 10.101
94 3L1N PLM 10.3093
95 1OQC FAD 10.4
96 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 10.7843
97 3QUZ QUV 11.2033
98 3RUG DB6 11.2033
99 1HBK MYR 11.236
100 1T0S BML 11.6279
101 3B99 U51 11.8421
102 6BR9 6OU 12.5348
103 4V1F BQ1 12.7907
104 3KO0 TFP 12.8713
105 4MGA 27L 13.1579
106 5M36 9SZ 14.8472
107 6BR8 PGV 16.6667
108 6BR8 6OU 16.6667
109 2BCG GER 17.9612
110 5AAV GW5 20.2381
111 2BYC FMN 20.438
112 2Y69 CHD 22.973
113 4OGQ 7PH 23.5294
114 4OGQ UMQ 23.5294
115 1SO2 666 27.3684
116 5Z84 CHD 29.7872
117 5ZCO CHD 29.7872
118 5Z84 PEK 29.7872
119 5W97 CHD 29.7872
120 2DYR PEK 29.7872
121 5ZCO PEK 29.7872
122 4Y2B EPK 34.4737
123 3G58 988 36.0526
124 5OHJ 9VE 36.5789
125 5G57 6M5 38.6111
126 2R8Q IBM 39.2758
127 3G3N TC8 41.195
128 1XMU ROF 44.2105
129 1XM4 PIL 44.2105
130 1XMY ROL 44.2105
APoc FAQ
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