Receptor
PDB id Resolution Class Description Source Keywords
4MVH 2.5 Å EC: 3.1.4.17 CRYSTAL STRUCTURE OF PDE10A WITH NOVEL KETO-BENZIMIDAZOLE IN HOMO SAPIENS PDE10A PHOSPHODIESTERASE 10A INHIBITORS KETO-BENZIMIDAZOLHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: DESIGN, OPTIMIZATION, AND BIOLOGICAL EVALUATION OF KETO-BENZIMIDAZOLES AS POTENT AND SELECTIVE INHIBIT PHOSPHODIESTERASE 10A (PDE10A). J.MED.CHEM. V. 56 8781 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN B:801;
A:1001;
A:1002;
B:802;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
SO4 A:1005;
B:806;
B:803;
B:807;
B:804;
B:805;
A:1004;
A:1003;
A:1006;
A:1009;
A:1008;
A:1007;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
2F5 B:808;
A:1010;
Valid;
Valid;
none;
none;
ic50 = 4.5 nM
401.418 C22 H19 N5 O3 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5C2H 2.09 Å EC: 3.1.4.17 PDE10 COMPLEXED WITH 6-CHLORO-N-[(2,4-DIMETHYLTHIAZOL-5-YL)M METHYL-2-[3-(2-QUINOLYL)PROPOXY]PYRIMIDIN-4-AMINE HOMO SAPIENS PHOSPHODIESTERASE INHIBITOR COMPLEX HYDROLASE-HYDROLASE ICOMPLEX
Ref.: DISCOVERY AND OPTIMIZATION OF A SERIES OF PYRIMIDIN PHOSPHODIESTERASE 10A (PDE10A) INHIBITORS THROUGH F SCREENING, STRUCTURE-BASED DESIGN, AND PARALLEL SYN J.MED.CHEM. V. 58 7888 2015
Members (67)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 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 6MSC ic50 = 21 nM JY7 C17 H14 F N5 O Cc1cnccc1c....
9 5C2E Ki = 590 nM 4Y1 C18 H20 Cl N5 O S Cc1c(nc(nc....
10 4LKQ Ki = 450 uM 1XM C5 H5 N5 S c1c2c([nH]....
11 3LXG ic50 = 7.28 nM Z73 C15 H18 N4 O CCCc1nc(c2....
12 5AXP ic50 = 0.94 nM 4LK C23 H18 F N5 O4 COC1=CN(N=....
13 4ZO5 Ki = 0.15 nM 4Q0 C28 H25 N3 O5 CC(C)Oc1cc....
14 5C1W Ki = 8.7 uM 4XS C8 H8 Cl2 N2 Cc1c(nc(nc....
15 3UI7 Ki = 1 nM C1L C18 H22 N4 O2 Cc1cc(cc2c....
16 2OUY - CMP C10 H12 N5 O6 P c1nc(c2c(n....
17 3SNL ic50 = 0.7 nM 548 C19 H14 Cl F3 N4 Cc1cnccc1c....
18 4LM4 Ki = 910 uM JPZ C8 H6 N2 O c1ccc2c(c1....
19 2OUN - AMP C10 H14 N5 O7 P c1nc(c2c(n....
20 6MSA ic50 = 5 nM JY4 C12 H12 N4 O2 Cc1c2c3cc(....
21 5EDI ic50 = 0.3 nM 5M9 C17 H22 Cl N7 Cc1cc(c(n2....
22 2OUR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
23 2Y0J ic50 = 12 nM AXC C18 H14 N6 S Cc1nc2c3cc....
24 4FCD ic50 = 0.28 nM 0T6 C18 H15 Cl N4 O2 Cc1c2nnc3c....
25 5B4L ic50 = 0.76 nM 6DW C28 H27 N7 O2 c1ccc(cc1)....
26 5C2H Ki = 0.0082 nM 4XU C23 H24 Cl N5 O S Cc1c(nc(nc....
27 4YS7 ic50 = 0.001 uM 4GK C20 H19 N7 Cc1cnc(c2n....
28 5EDH - 5MF C17 H24 N8 CCc1cnc(n2....
29 4PHW ic50 = 0.1 nM 2W1 C24 H21 N3 O3 c1ccc2c(c1....
30 4BBX ic50 = 60 nM LKF C18 H24 N6 O2 Cc1c(n2ccn....
31 5DH5 Ki = 0.23 nM 5AY C20 H21 N7 O Cn1cc(cn1)....
32 4P1R ic50 = 4.1 nM 2KR C19 H17 N5 O Cc1ccc(nc1....
33 6KDX ic50 = 294 nM D6X C18 H18 N6 Cc1cc(n2c(....
34 4LLP Ki = 450 uM 4ZE C7 H9 N O Cc1cc(ccc1....
35 5UWF ic50 = 0.059 uM 8Q7 C22 H19 F2 N5 O3 S COc1ccc(cc....
36 4MSH Ki = 210 uM 2D0 C7 H5 Cl N2 S c1cc2c(c(c....
37 5AXQ ic50 = 0.08 uM 4LP C28 H26 F N5 O3 CC1(c2c(cc....
38 4LM2 Ki = 940 uM 8ZE C9 H10 O3 c1cc2c(cc1....
39 4YQH ic50 = 0.009 uM 4F7 C19 H16 N4 c1ccc(cc1)....
40 5C2A Ki = 4.8 nM 4Y2 C14 H17 Cl N4 S Cc1c(nc(nc....
41 4DDL ic50 = 4.9 nM 0JQ C24 H30 N4 O3 Cc1cc(cnc1....
42 4P0N ic50 = 3.4 nM 1IR C18 H17 N5 O S COc1nc2ccc....
43 5EDG - 5MG C20 H12 Cl F3 N4 O2 c1ccc(cc1)....
44 6K9U - D4L C25 H29 N7 O Cc1ccc2c(c....
45 4LLX Ki = 1300 uM 5ZE C6 H9 N3 Cc1cc(nc(n....
46 5C28 Ki = 2.2 uM 4XV C8 H10 Cl N3 Cc1c(nc(nc....
47 2OUU - 35G C10 H12 N5 O7 P c1nc2c(n1[....
48 4MVH ic50 = 4.5 nM 2F5 C22 H19 N5 O3 c1ccc2c(c1....
49 4HEU ic50 = 0.097 nM 15J C24 H25 N5 O2 c1ccc2c(c1....
50 4LLJ Ki = 380 uM 1XN C8 H9 N3 c1ccc2c(c1....
51 3SNI ic50 = 11 nM 546 C18 H17 N5 O Cc1ccncc1c....
52 4HF4 ic50 = 2.4 nM 15H C24 H25 N5 O2 S C[C@@H](C1....
53 3SN7 ic50 = 0.7 nM 540 C19 H17 F N4 O Cc1cnccc1c....
54 4AEL ic50 = 12 nM 4HN C23 H17 N3 O2 CCOc1ccccc....
55 4LLK Ki = 990 uM MEW C9 H8 N2 O CC1=Nc2ccc....
56 4MSA Ki = 500 uM 2ZM C7 H5 N3 O2 c1cc2c(cc1....
57 4MS0 Ki = 410 uM 2ZX C4 H5 Cl N4 c1c(nc(nc1....
58 4LM0 Ki = 560 uM 5NI C7 H5 N3 O2 c1cc2c(cc1....
59 4DFF Ki = 35 nM 0JP C16 H15 N3 O2 S COc1cc2c(c....
60 3WI2 ic50 = 601 nM P98 C26 H23 N3 O CC(C)c1nc2....
61 4MRZ Ki = 300 uM 2ZV C6 H7 N3 O2 Cc1ccnc(c1....
62 4LM1 Ki = 590 uM 7ZE C9 H6 N2 O2 c1cc2c(ccc....
63 5DH4 Ki = 58 nM 5AV C12 H12 Cl N5 S Cc1c(sc(n1....
64 5XUJ - 8G6 C13 H10 Cl N3 Cc1cc2nccc....
65 3UUO Ki = 11 nM 0CV C17 H21 N5 O Cc1cc(cc2c....
66 4MSN Ki = 94 uM 2ZQ C9 H6 N2 O2 c1cc2cccnc....
67 4XY2 ic50 = 8 nM 490 C25 H23 N5 O2 Cn1cc(c(n1....
70% Homology Family (77)
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 6MSC ic50 = 21 nM JY7 C17 H14 F N5 O Cc1cnccc1c....
9 5C2E Ki = 590 nM 4Y1 C18 H20 Cl N5 O S Cc1c(nc(nc....
10 4LKQ Ki = 450 uM 1XM C5 H5 N5 S c1c2c([nH]....
11 3LXG ic50 = 7.28 nM Z73 C15 H18 N4 O CCCc1nc(c2....
12 5AXP ic50 = 0.94 nM 4LK C23 H18 F N5 O4 COC1=CN(N=....
13 4ZO5 Ki = 0.15 nM 4Q0 C28 H25 N3 O5 CC(C)Oc1cc....
14 5C1W Ki = 8.7 uM 4XS C8 H8 Cl2 N2 Cc1c(nc(nc....
15 3UI7 Ki = 1 nM C1L C18 H22 N4 O2 Cc1cc(cc2c....
16 2OUY - CMP C10 H12 N5 O6 P c1nc(c2c(n....
17 3SNL ic50 = 0.7 nM 548 C19 H14 Cl F3 N4 Cc1cnccc1c....
18 4LM4 Ki = 910 uM JPZ C8 H6 N2 O c1ccc2c(c1....
19 2OUN - AMP C10 H14 N5 O7 P c1nc(c2c(n....
20 6MSA ic50 = 5 nM JY4 C12 H12 N4 O2 Cc1c2c3cc(....
21 5EDI ic50 = 0.3 nM 5M9 C17 H22 Cl N7 Cc1cc(c(n2....
22 2OUR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
23 2Y0J ic50 = 12 nM AXC C18 H14 N6 S Cc1nc2c3cc....
24 4FCD ic50 = 0.28 nM 0T6 C18 H15 Cl N4 O2 Cc1c2nnc3c....
25 5B4L ic50 = 0.76 nM 6DW C28 H27 N7 O2 c1ccc(cc1)....
26 5C2H Ki = 0.0082 nM 4XU C23 H24 Cl N5 O S Cc1c(nc(nc....
27 4YS7 ic50 = 0.001 uM 4GK C20 H19 N7 Cc1cnc(c2n....
28 5EDH - 5MF C17 H24 N8 CCc1cnc(n2....
29 4PHW ic50 = 0.1 nM 2W1 C24 H21 N3 O3 c1ccc2c(c1....
30 4BBX ic50 = 60 nM LKF C18 H24 N6 O2 Cc1c(n2ccn....
31 5DH5 Ki = 0.23 nM 5AY C20 H21 N7 O Cn1cc(cn1)....
32 4P1R ic50 = 4.1 nM 2KR C19 H17 N5 O Cc1ccc(nc1....
33 6KDX ic50 = 294 nM D6X C18 H18 N6 Cc1cc(n2c(....
34 4LLP Ki = 450 uM 4ZE C7 H9 N O Cc1cc(ccc1....
35 5UWF ic50 = 0.059 uM 8Q7 C22 H19 F2 N5 O3 S COc1ccc(cc....
36 4MSH Ki = 210 uM 2D0 C7 H5 Cl N2 S c1cc2c(c(c....
37 5AXQ ic50 = 0.08 uM 4LP C28 H26 F N5 O3 CC1(c2c(cc....
38 4LM2 Ki = 940 uM 8ZE C9 H10 O3 c1cc2c(cc1....
39 4YQH ic50 = 0.009 uM 4F7 C19 H16 N4 c1ccc(cc1)....
40 5C2A Ki = 4.8 nM 4Y2 C14 H17 Cl N4 S Cc1c(nc(nc....
41 4DDL ic50 = 4.9 nM 0JQ C24 H30 N4 O3 Cc1cc(cnc1....
42 4P0N ic50 = 3.4 nM 1IR C18 H17 N5 O S COc1nc2ccc....
43 5EDG - 5MG C20 H12 Cl F3 N4 O2 c1ccc(cc1)....
44 6K9U - D4L C25 H29 N7 O Cc1ccc2c(c....
45 4LLX Ki = 1300 uM 5ZE C6 H9 N3 Cc1cc(nc(n....
46 5C28 Ki = 2.2 uM 4XV C8 H10 Cl N3 Cc1c(nc(nc....
47 2OUU - 35G C10 H12 N5 O7 P c1nc2c(n1[....
48 4MVH ic50 = 4.5 nM 2F5 C22 H19 N5 O3 c1ccc2c(c1....
49 4HEU ic50 = 0.097 nM 15J C24 H25 N5 O2 c1ccc2c(c1....
50 4LLJ Ki = 380 uM 1XN C8 H9 N3 c1ccc2c(c1....
51 3SNI ic50 = 11 nM 546 C18 H17 N5 O Cc1ccncc1c....
52 4HF4 ic50 = 2.4 nM 15H C24 H25 N5 O2 S C[C@@H](C1....
53 3SN7 ic50 = 0.7 nM 540 C19 H17 F N4 O Cc1cnccc1c....
54 4AEL ic50 = 12 nM 4HN C23 H17 N3 O2 CCOc1ccccc....
55 4LLK Ki = 990 uM MEW C9 H8 N2 O CC1=Nc2ccc....
56 4MSA Ki = 500 uM 2ZM C7 H5 N3 O2 c1cc2c(cc1....
57 4MS0 Ki = 410 uM 2ZX C4 H5 Cl N4 c1c(nc(nc1....
58 4LM0 Ki = 560 uM 5NI C7 H5 N3 O2 c1cc2c(cc1....
59 4DFF Ki = 35 nM 0JP C16 H15 N3 O2 S COc1cc2c(c....
60 3WI2 ic50 = 601 nM P98 C26 H23 N3 O CC(C)c1nc2....
61 4MRZ Ki = 300 uM 2ZV C6 H7 N3 O2 Cc1ccnc(c1....
62 4LM1 Ki = 590 uM 7ZE C9 H6 N2 O2 c1cc2c(ccc....
63 5DH4 Ki = 58 nM 5AV C12 H12 Cl N5 S Cc1c(sc(n1....
64 5XUJ - 8G6 C13 H10 Cl N3 Cc1cc2nccc....
65 3UUO Ki = 11 nM 0CV C17 H21 N5 O Cc1cc(cc2c....
66 4MSN Ki = 94 uM 2ZQ C9 H6 N2 O2 c1cc2cccnc....
67 4XY2 ic50 = 8 nM 490 C25 H23 N5 O2 Cn1cc(c(n1....
68 3HQW ic50 = 51 nM PF4 C21 H18 N2 O2 S COc1ccc(cc....
69 3QPO ic50 = 247 nM PFR C27 H28 N4 O2 COc1cc2c(c....
70 2OVV Kd = 12 nM PFH C24 H23 N3 O3 COc1cc2c(c....
71 3HR1 ic50 = 0.37 nM PF9 C25 H20 N4 O Cn1cc(c(n1....
72 3QPN ic50 = 17 nM PFK C20 H17 N3 O2 COc1cc2cnc....
73 3HQZ ic50 = 0.42 nM PF8 C24 H18 N4 O c1ccc2c(c1....
74 2O8H Ki = 25 nM 227 C24 H29 N5 O4 S CN1CCN(CC1....
75 3HQY ic50 = 11.5 nM PF6 C25 H20 N4 O c1ccc2c(c1....
76 2OVY Ki = 4 nM PFJ C22 H21 N5 O3 COc1cc2c(c....
77 3QPP ic50 = 12 nM PFW C31 H30 N4 O2 COc1cc2c(c....
50% Homology Family (224)
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 6IMD ic50 = 58.5 uM AH9 C12 H15 N O3 COc1cc2c(c....
25 1TBB - ROL C16 H21 N O3 COc1ccc(cc....
26 4W1O - 3GJ C19 H17 Cl2 N3 O4 CCc1cc(on1....
27 5LBO - 6M5 C33 H40 N6 O4 COc1ccc(cc....
28 6IMT ic50 = 0.25 uM AK0 C22 H23 F N2 O3 COc1cc2c(c....
29 6RCW - JX2 C30 H33 N3 O4 COc1ccc(cc....
30 6HWO Ki = 0.00000079 M FFZ C28 H29 N3 O3 CC(C)N1C(=....
31 6IMI ic50 = 26.1 uM AH6 C13 H17 N O3 CCOc1cc2c(....
32 6IMB ic50 = 58.5 uM AH9 C12 H15 N O3 COc1cc2c(c....
33 1ZKN - IBM C10 H14 N4 O2 CC(C)CN1c2....
34 6NJJ - KR7 C21 H15 Cl F3 N O2 c1cc(cc(c1....
35 3SL4 ic50 = 0.027 uM JN4 C21 H21 N3 O4 S C=CNC(=O)N....
36 1XOQ ic50 = 0.68 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
37 1Y2E ic50 = 0.16 uM 5DE C14 H17 N3 O2 CCOC(=O)c1....
38 1PTW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
39 6FTW - E6Z C25 H29 N3 O3 COc1ccc(cc....
40 5WQA ic50 = 0.011 uM J20 C36 H26 O5 COc1ccc(cc....
41 1Y2D ic50 = 2 uM 4DE C15 H18 N2 O3 CCOC(=O)c1....
42 6F8W ic50 = 23 uM D0E C22 H29 N3 O4 COc1ccc(cc....
43 1XON ic50 = 0.021 nM PIL C18 H18 Cl2 N2 O3 COc1ccc(cc....
44 6NJH - KRD C19 H18 Cl N5 O CCc1nc(nc(....
45 1TB7 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
46 6FDC ic50 = 2.3 uM DD5 C22 H29 F2 N3 O4 c1cc(c(cc1....
47 6IND ic50 = 0.24 uM AKO C23 H26 N2 O3 Cc1ccc2c(c....
48 6INK ic50 = 0.27 uM AKU C22 H24 N2 O3 COc1cc2c(c....
49 6IMR ic50 = 4.3 uM AJX C23 H26 N2 O3 COc1cc2c(c....
50 1XOR ic50 = 0.39 uM ZAR C12 H10 F2 N2 O3 COc1cc(ccc....
51 3G4K ic50 = 288 nM ROL C16 H21 N O3 COc1ccc(cc....
52 1Y2C ic50 = 0.27 uM 3DE C14 H17 N2 O2 CCOC(=O)c1....
53 2FM0 ic50 = 0.4 nM M98 C23 H18 F8 N2 O4 S c1cc(c[n+]....
54 6F8T ic50 = 7 uM CZT C22 H34 N2 O5 C[C@@H]1CN....
55 1Y2K ic50 = 0.021 uM 7DE C14 H15 N3 O4 CCOC(=O)c1....
56 1XOM ic50 = 0.011 uM CIO C20 H25 N O4 COc1ccc(cc....
57 2PW3 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
58 6IM6 ic50 = 20.7 uM AH3 C13 H17 N O3 CCOc1cc2c(....
59 1Q9M ic50 = 0.33 uM ROL C16 H21 N O3 COc1ccc(cc....
60 4WCU ic50 = 3 nM 3KQ C24 H22 Cl2 N2 O5 COc1ccc(c(....
61 6F8U ic50 = 0.8 uM CZQ C21 H28 F2 N2 O5 C[C@@H]1CN....
62 6INM ic50 = 0.51 uM AKU C22 H24 N2 O3 COc1cc2c(c....
63 2FM5 ic50 = 43 nM M99 C23 H18 F8 N2 O4 S c1cc(c[n+]....
64 3G4I - D71 C19 H13 N5 O4 c1cc(cc(c1....
65 6F6U ic50 = 16 uM CV8 C21 H30 N2 O5 C[C@@H]1CN....
66 6F8V ic50 = 16 uM D0B C24 H33 N3 O4 C[C@@H]1CN....
67 6IMO ic50 = 0.65 uM AJL C21 H22 N2 O3 COc1cc2c(c....
68 3G4L ic50 = 5.8 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
69 4G2J ic50 = 14 nM 0WF C21 H25 N5 O2 C[C@H](C1=....
70 3K3H - BYE C15 H12 Cl F3 N4 O C[C@@H](CC....
71 3DY8 - IBM C10 H14 N4 O2 CC(C)CN1c2....
72 3DYN - PCG C10 H12 N5 O7 P c1nc2c(n1[....
73 3DYQ - PCG C10 H12 N5 O7 P c1nc2c(n1[....
74 3JSW ic50 = 66 nM JAR C20 H25 N5 O C[C@@H]1C[....
75 3DYS - IBM C10 H14 N4 O2 CC(C)CN1c2....
76 4E90 ic50 = 8 nM 7RG C20 H25 N7 O2 C[C@@H]1C[....
77 5U7K ic50 = 7.1 nM 7Y1 C20 H22 N6 O CCCOc1cncc....
78 6CYD ic50 = 2 nM FKG C16 H15 F3 N4 O2 CC1=Nc2c(c....
79 5TZA ic50 = 0.001 uM 7OG C22 H21 N5 O Cc1cc(n2c(....
80 6C7G ic50 = 0.00000001 M EOY C31 H34 Cl N5 O2 Cc1c2nnc(n....
81 5VP0 ic50 = 0.61 nM 9GJ C19 H18 F4 N4 O5 COC[C@H](c....
82 5U00 Kd = 0.002 uM 7OV C18 H15 F3 I N5 O Cc1cc(n2c(....
83 5U7I ic50 = 66.6 nM 7XS C20 H25 N5 O2 CC(C)Cc1c2....
84 5U7J ic50 = 389.6 nM 7XV C18 H22 N4 O2 CC(C)Cc1nn....
85 5XKM ic50 = 24 nM 87R C18 H17 F3 N4 O2 CC[C@H](c1....
86 6B98 Ki = 22.4 uM D07 C7 H8 Cl N5 CNc1c2cnn(....
87 6B96 Ki = 14.3 nM CZV C15 H11 Cl F3 N5 c1cc(ccc1C....
88 5U7D ic50 = 0.5 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
89 5TZX ic50 = 0.052 uM 7OY C18 H15 Cl F3 N5 O Cc1cc(n2c(....
90 6C7I ic50 = 0.00000001 M EP7 C22 H22 Cl N5 O2 Cc1c2nnc(n....
91 6CYB ic50 = 0.96 nM FKV C16 H12 F6 N4 O2 C[C@@H](c1....
92 6B97 Ki = 0.237 uM CZY C15 H13 Cl F3 N5 C[C@H](c1c....
93 5TZZ ic50 = 0.008 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
94 5VP1 ic50 = 51 nM 9GA C22 H22 F3 N7 O3 Cc1cn2c(c(....
95 4HTX ic50 = 4.7 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
96 6EZF - C6Z C11 H8 Cl2 N2 S c1cc(c(cc1....
97 5TZ3 ic50 = 0.14 uM 7OM C22 H22 N6 O Cc1cc(n2c(....
98 5TZH ic50 = 0.679 uM 7OP C18 H16 F3 N5 O Cc1cc(n2c(....
99 5TZC ic50 = 0.008 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
100 3ITU ic50 = 40 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
101 6C7F ic50 = 0.00000001 M EOS C22 H22 Cl N5 O2 Cc1c2nnc(n....
102 6C7E ic50 = 0.00000001 M EOG C18 H14 Cl N5 O Cc1c2nnc(n....
103 6C7J ic50 = 0.00000001 M EPV C25 H28 Cl N5 O2 Cc1c2nnc(n....
104 4JIB ic50 = 45 nM 1L6 C23 H28 N6 O2 CCC(C)(C)c....
105 5U7L ic50 = 4.9 nM 7Y4 C24 H30 N8 CCc1ccc(cc....
106 4D09 ic50 = 1.7 nM 788 C24 H19 N5 O Cc1c2nnc(n....
107 6C7D ic50 = 0.00000001 M EOJ C27 H26 Cl N5 O Cc1c2nnc(n....
108 5TZW ic50 = 0.987 uM 7P4 C18 H15 F4 N5 O Cc1cc(n2c(....
109 6CYC ic50 = 14 nM FKJ C15 H13 F3 N4 O3 C[C@@H](c1....
110 4D08 ic50 = 10 nM Q2T C24 H28 N6 O2 CCCCOc1cc(....
111 5I2R ic50 = 0.019 uM 67A C20 H13 F3 N4 O2 c1ccc(cc1)....
112 4FCB ic50 = 2.9 nM 0T7 C25 H24 N4 O CCCc1nc(c2....
113 4LM3 Ki = 1200 uM 9ZE C10 H10 O3 CC(=O)c1cc....
114 5C29 Ki = 880 nM 4XY C11 H16 Cl N3 CCCNc1c(c(....
115 4MSC Ki = 1.1 uM 2ZT C19 H14 N2 O c1ccc2c(c1....
116 2OUQ - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
117 4MRW Ki = 500 uM MRW C9 H6 Cl N O c1cc2c(ccn....
118 6MSC ic50 = 21 nM JY7 C17 H14 F N5 O Cc1cnccc1c....
119 5C2E Ki = 590 nM 4Y1 C18 H20 Cl N5 O S Cc1c(nc(nc....
120 4LKQ Ki = 450 uM 1XM C5 H5 N5 S c1c2c([nH]....
121 3LXG ic50 = 7.28 nM Z73 C15 H18 N4 O CCCc1nc(c2....
122 5AXP ic50 = 0.94 nM 4LK C23 H18 F N5 O4 COC1=CN(N=....
123 4ZO5 Ki = 0.15 nM 4Q0 C28 H25 N3 O5 CC(C)Oc1cc....
124 5C1W Ki = 8.7 uM 4XS C8 H8 Cl2 N2 Cc1c(nc(nc....
125 3UI7 Ki = 1 nM C1L C18 H22 N4 O2 Cc1cc(cc2c....
126 2OUY - CMP C10 H12 N5 O6 P c1nc(c2c(n....
127 3SNL ic50 = 0.7 nM 548 C19 H14 Cl F3 N4 Cc1cnccc1c....
128 4LM4 Ki = 910 uM JPZ C8 H6 N2 O c1ccc2c(c1....
129 2OUN - AMP C10 H14 N5 O7 P c1nc(c2c(n....
130 6MSA ic50 = 5 nM JY4 C12 H12 N4 O2 Cc1c2c3cc(....
131 5EDI ic50 = 0.3 nM 5M9 C17 H22 Cl N7 Cc1cc(c(n2....
132 2OUR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
133 2Y0J ic50 = 12 nM AXC C18 H14 N6 S Cc1nc2c3cc....
134 4FCD ic50 = 0.28 nM 0T6 C18 H15 Cl N4 O2 Cc1c2nnc3c....
135 5B4L ic50 = 0.76 nM 6DW C28 H27 N7 O2 c1ccc(cc1)....
136 5C2H Ki = 0.0082 nM 4XU C23 H24 Cl N5 O S Cc1c(nc(nc....
137 4YS7 ic50 = 0.001 uM 4GK C20 H19 N7 Cc1cnc(c2n....
138 5EDH - 5MF C17 H24 N8 CCc1cnc(n2....
139 4PHW ic50 = 0.1 nM 2W1 C24 H21 N3 O3 c1ccc2c(c1....
140 4BBX ic50 = 60 nM LKF C18 H24 N6 O2 Cc1c(n2ccn....
141 5DH5 Ki = 0.23 nM 5AY C20 H21 N7 O Cn1cc(cn1)....
142 4P1R ic50 = 4.1 nM 2KR C19 H17 N5 O Cc1ccc(nc1....
143 6KDX ic50 = 294 nM D6X C18 H18 N6 Cc1cc(n2c(....
144 4LLP Ki = 450 uM 4ZE C7 H9 N O Cc1cc(ccc1....
145 5UWF ic50 = 0.059 uM 8Q7 C22 H19 F2 N5 O3 S COc1ccc(cc....
146 4MSH Ki = 210 uM 2D0 C7 H5 Cl N2 S c1cc2c(c(c....
147 5AXQ ic50 = 0.08 uM 4LP C28 H26 F N5 O3 CC1(c2c(cc....
148 4LM2 Ki = 940 uM 8ZE C9 H10 O3 c1cc2c(cc1....
149 4YQH ic50 = 0.009 uM 4F7 C19 H16 N4 c1ccc(cc1)....
150 5C2A Ki = 4.8 nM 4Y2 C14 H17 Cl N4 S Cc1c(nc(nc....
151 4DDL ic50 = 4.9 nM 0JQ C24 H30 N4 O3 Cc1cc(cnc1....
152 4P0N ic50 = 3.4 nM 1IR C18 H17 N5 O S COc1nc2ccc....
153 5EDG - 5MG C20 H12 Cl F3 N4 O2 c1ccc(cc1)....
154 6K9U - D4L C25 H29 N7 O Cc1ccc2c(c....
155 4LLX Ki = 1300 uM 5ZE C6 H9 N3 Cc1cc(nc(n....
156 5C28 Ki = 2.2 uM 4XV C8 H10 Cl N3 Cc1c(nc(nc....
157 2OUU - 35G C10 H12 N5 O7 P c1nc2c(n1[....
158 4MVH ic50 = 4.5 nM 2F5 C22 H19 N5 O3 c1ccc2c(c1....
159 4HEU ic50 = 0.097 nM 15J C24 H25 N5 O2 c1ccc2c(c1....
160 4LLJ Ki = 380 uM 1XN C8 H9 N3 c1ccc2c(c1....
161 3SNI ic50 = 11 nM 546 C18 H17 N5 O Cc1ccncc1c....
162 4HF4 ic50 = 2.4 nM 15H C24 H25 N5 O2 S C[C@@H](C1....
163 3SN7 ic50 = 0.7 nM 540 C19 H17 F N4 O Cc1cnccc1c....
164 4AEL ic50 = 12 nM 4HN C23 H17 N3 O2 CCOc1ccccc....
165 4LLK Ki = 990 uM MEW C9 H8 N2 O CC1=Nc2ccc....
166 4MSA Ki = 500 uM 2ZM C7 H5 N3 O2 c1cc2c(cc1....
167 4MS0 Ki = 410 uM 2ZX C4 H5 Cl N4 c1c(nc(nc1....
168 4LM0 Ki = 560 uM 5NI C7 H5 N3 O2 c1cc2c(cc1....
169 4DFF Ki = 35 nM 0JP C16 H15 N3 O2 S COc1cc2c(c....
170 3WI2 ic50 = 601 nM P98 C26 H23 N3 O CC(C)c1nc2....
171 4MRZ Ki = 300 uM 2ZV C6 H7 N3 O2 Cc1ccnc(c1....
172 4LM1 Ki = 590 uM 7ZE C9 H6 N2 O2 c1cc2c(ccc....
173 5DH4 Ki = 58 nM 5AV C12 H12 Cl N5 S Cc1c(sc(n1....
174 5XUJ - 8G6 C13 H10 Cl N3 Cc1cc2nccc....
175 3UUO Ki = 11 nM 0CV C17 H21 N5 O Cc1cc(cc2c....
176 4MSN Ki = 94 uM 2ZQ C9 H6 N2 O2 c1cc2cccnc....
177 4XY2 ic50 = 8 nM 490 C25 H23 N5 O2 Cn1cc(c(n1....
178 5LAQ Ki = 0.63 nM 6M5 C33 H40 N6 O4 COc1ccc(cc....
179 3SHZ ic50 = 35.9 nM 5CO C20 H27 Cl N4 O4 S CCCOc1ccc(....
180 4G2W ic50 > 1000 nM NI0 C22 H32 N4 O4 S CCCOc1ccc(....
181 3QI4 ic50 = 117.2 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
182 4QGE ic50 = 0.6 nM 35O C20 H24 N6 O3 C[C@H](C(=....
183 3QI3 - PDB C15 H12 Cl F3 N4 O C[C@H](CC1....
184 4Y86 ic50 = 58 nM 49E C18 H20 Cl N5 O CC(c1ccc(c....
185 3ECN ic50 = 700 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
186 3HQW ic50 = 51 nM PF4 C21 H18 N2 O2 S COc1ccc(cc....
187 3QPO ic50 = 247 nM PFR C27 H28 N4 O2 COc1cc2c(c....
188 2OVV Kd = 12 nM PFH C24 H23 N3 O3 COc1cc2c(c....
189 3HR1 ic50 = 0.37 nM PF9 C25 H20 N4 O Cn1cc(c(n1....
190 3QPN ic50 = 17 nM PFK C20 H17 N3 O2 COc1cc2cnc....
191 3HQZ ic50 = 0.42 nM PF8 C24 H18 N4 O c1ccc2c(c1....
192 2O8H Ki = 25 nM 227 C24 H29 N5 O4 S CN1CCN(CC1....
193 3HQY ic50 = 11.5 nM PF6 C25 H20 N4 O c1ccc2c(c1....
194 2OVY Ki = 4 nM PFJ C22 H21 N5 O3 COc1cc2c(c....
195 3QPP ic50 = 12 nM PFW C31 H30 N4 O2 COc1cc2c(c....
196 2QYK ic50 = 3.3 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
197 3GWT ic50 = 7.94 pM 066 C27 H26 N4 O5 S Cc1cc(cc2c....
198 3WD9 ic50 = 8.3 nM QPC C24 H27 N5 O2 CC(C)(C)CN....
199 4KP6 ic50 = 0.87 nM 1S1 C12 H17 N9 CCC(CC)(C#....
200 4NW7 ic50 = 237 nM 2O5 C20 H17 Cl N4 O2 c1cc(cc(c1....
201 3FRG ic50 = 4 nM SK4 C18 H17 N3 O4 S COc1cccc(c....
202 1RO9 - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
203 1XOT ic50 = 3.8 uM VDN C23 H32 N6 O4 S CCCc1nc(c2....
204 1XLX ic50 = 0.025 uM CIO C20 H25 N O4 COc1ccc(cc....
205 3O57 ic50 = 79.4 pM ZG2 C29 H34 N6 O3 CCn1c2c(cn....
206 3HMV - HBT C17 H17 N3 O4 S C[C@H]1CCc....
207 3O56 ic50 = 794 pM ZG1 C21 H27 N7 O3 CCn1c2c(cn....
208 1XLZ ic50 = 0.96 uM FIL C15 H20 N2 O4 C/C(=NOC(=....
209 1XN0 ic50 = 0.57 uM ROL C16 H21 N O3 COc1ccc(cc....
210 1TB5 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
211 3D3P ic50 = 3.1 nM 20A C21 H25 N5 O2 CCn1c2c(cn....
212 3W5E ic50 = 11 nM NVW C25 H28 N4 O3 S CC(C)(C)NC....
213 4MYQ ic50 = 32 nM 19T C19 H18 Cl N3 O2 S CCc1c(nc(n....
214 2QYL ic50 = 0.65 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
215 1XOS ic50 = 20 uM VIA C22 H30 N6 O4 S CCCc1c2c(n....
216 1XM6 ic50 = 0.42 uM 5RM C14 H19 N O4 CCCOc1cc(c....
217 1RO6 Ki ~ 375 nM ROL C16 H21 N O3 COc1ccc(cc....
218 1Y2H ic50 = 0.056 uM 6DE C14 H15 Cl N2 O2 CCOC(=O)c1....
219 1ROR - AMP C10 H14 N5 O7 P c1nc(c2c(n....
220 5UOY ic50 = 0.027 uM 8HM C24 H27 N5 O3 S COc1ccc(cc....
221 5W6E ic50 = 21 nM 0NY C17 H21 N5 O2 Cc1cc([nH]....
222 5B25 Kd = 0.058 nM 4QJ C29 H26 F N7 O CN1C(=O)c2....
223 5UP0 ic50 = 0.46 uM 8HP C18 H15 Cl N4 O S c1cc(ccc1C....
224 3G4G ic50 = 19 nM D71 C19 H13 N5 O4 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2F5; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2F5 1 1
2 2W1 0.569892 0.844828
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5C2H; Ligand: 4PX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5c2h.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5C2H; Ligand: 4XU; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 5c2h.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 5OHJ 9VE 38.3978
2 3BJC WAN 47.5138
APoc FAQ
Feedback