Receptor
PDB id Resolution Class Description Source Keywords
5C29 2.05 Å EC: 3.1.4.17 PDE10 COMPLEXED WITH 6-CHLORO-2-CYCLOPROPYL-5-METHYL-N-PROPY 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG B:802;
A:802;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
ZN B:801;
A:801;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
4XY A:803;
Valid;
none;
Ki = 880 nM
225.718 C11 H16 Cl N3 CCCNc...
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 19 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 = 2 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 = 16 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 nM 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 = 92 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 15 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 = 2 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 = 16 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 nM 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 = 92 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 = 35 nM PF4 C21 H18 N2 O2 S COc1ccc(cc....
69 3QPO ic50 = 247 nM PFR C27 H28 N4 O2 COc1cc2c(c....
70 2OVV Ki = 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 (230)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 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 6L6E - E6L C23 H26 Cl N7 O3 COc1ccc(cc....
19 4I9Z ic50 = 18.2 nM 5BA C23 H31 Br N4 O3 CCCOc1ccc(....
20 1TBF - VIA C22 H30 N6 O4 S CCCc1c2c(n....
21 4OEX Kd = 0.000000064 M 5EO C20 H28 N4 O4 S CCCOc1ccc(....
22 4G2Y ic50 > 1000 nM NI5 C21 H28 N4 O4 S CCCOc1ccc(....
23 4OEW Kd = 0.000000064 M 5IO C20 H27 I N4 O4 S CCCOc1ccc(....
24 1Y2B ic50 = 82 uM DEE C8 H12 N2 O2 CCOC(=O)c1....
25 6IMD ic50 = 58.5 uM AH9 C12 H15 N O3 COc1cc2c(c....
26 1TBB - ROL C16 H21 N O3 COc1ccc(cc....
27 4W1O - 3GJ C19 H17 Cl2 N3 O4 CCc1cc(on1....
28 5LBO - 6M5 C33 H40 N6 O4 COc1ccc(cc....
29 6IMT ic50 = 0.25 uM AK0 C22 H23 F N2 O3 COc1cc2c(c....
30 6RCW - JX2 C30 H33 N3 O4 COc1ccc(cc....
31 6HWO Ki = 0.00000079 M FFZ C28 H29 N3 O3 CC(C)N1C(=....
32 6IMI ic50 = 26.1 uM AH6 C13 H17 N O3 CCOc1cc2c(....
33 6IMB ic50 = 58.5 uM AH9 C12 H15 N O3 COc1cc2c(c....
34 1ZKN - IBM C10 H14 N4 O2 CC(C)CN1c2....
35 6NJJ - KR7 C21 H15 Cl F3 N O2 c1cc(cc(c1....
36 3SL4 ic50 = 0.027 uM JN4 C21 H21 N3 O4 S C=CNC(=O)N....
37 1XOQ ic50 = 0.68 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
38 1Y2E ic50 = 0.16 uM 5DE C14 H17 N3 O2 CCOC(=O)c1....
39 1PTW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
40 6FTW - E6Z C25 H29 N3 O3 COc1ccc(cc....
41 5WQA ic50 = 0.011 uM J20 C36 H26 O5 COc1ccc(cc....
42 1Y2D ic50 = 2 uM 4DE C15 H18 N2 O3 CCOC(=O)c1....
43 6F8W ic50 = 23 uM D0E C22 H29 N3 O4 COc1ccc(cc....
44 6AKR - A0O C15 H16 O3 CC(=CCc1c(....
45 1XON ic50 = 0.021 nM PIL C18 H18 Cl2 N2 O3 COc1ccc(cc....
46 6NJH - KRD C19 H18 Cl N5 O CCc1nc(nc(....
47 1TB7 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
48 6FDC ic50 = 2.3 uM DD5 C22 H29 F2 N3 O4 c1cc(c(cc1....
49 6IND ic50 = 0.24 uM AKO C23 H26 N2 O3 Cc1ccc2c(c....
50 6INK ic50 = 0.27 uM AKU C22 H24 N2 O3 COc1cc2c(c....
51 6IMR ic50 = 4.3 uM AJX C23 H26 N2 O3 COc1cc2c(c....
52 1XOR ic50 = 0.39 uM ZAR C12 H10 F2 N2 O3 COc1cc(ccc....
53 3G4K ic50 = 288 nM ROL C16 H21 N O3 COc1ccc(cc....
54 1Y2C ic50 = 0.27 uM 3DE C14 H17 N2 O2 CCOC(=O)c1....
55 2FM0 ic50 = 0.4 nM M98 C23 H18 F8 N2 O4 S c1cc(c[n+]....
56 6KJZ ic50 = 420 nM MKU C24 H26 O6 CC(=CCc1c2....
57 6F8T ic50 = 7 uM CZT C22 H34 N2 O5 C[C@@H]1CN....
58 1Y2K ic50 = 0.021 uM 7DE C14 H15 N3 O4 CCOC(=O)c1....
59 1XOM ic50 = 0.011 uM CIO C20 H25 N O4 COc1ccc(cc....
60 6KK0 ic50 = 17 nM M36 C31 H36 O8 CC(=CCc1c2....
61 2PW3 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
62 6IM6 ic50 = 20.7 uM AH3 C13 H17 N O3 CCOc1cc2c(....
63 1Q9M ic50 = 0.33 uM ROL C16 H21 N O3 COc1ccc(cc....
64 4WCU ic50 = 3 nM 3KQ C24 H22 Cl2 N2 O5 COc1ccc(c(....
65 6F8U ic50 = 0.8 uM CZQ C21 H28 F2 N2 O5 C[C@@H]1CN....
66 6INM ic50 = 0.51 uM AKU C22 H24 N2 O3 COc1cc2c(c....
67 2FM5 ic50 = 43 nM M99 C23 H18 F8 N2 O4 S c1cc(c[n+]....
68 3G4I - D71 C19 H13 N5 O4 c1cc(cc(c1....
69 6F6U ic50 = 16 uM CV8 C21 H30 N2 O5 C[C@@H]1CN....
70 6F8V ic50 = 16 uM D0B C24 H33 N3 O4 C[C@@H]1CN....
71 6IMO ic50 = 0.65 uM AJL C21 H22 N2 O3 COc1cc2c(c....
72 3G4L ic50 = 5.8 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
73 4G2J ic50 = 11 nM 0WF C21 H25 N5 O2 C[C@H](C1=....
74 3K3H - BYE C15 H12 Cl F3 N4 O C[C@@H](CC....
75 3DY8 - IBM C10 H14 N4 O2 CC(C)CN1c2....
76 3DYN - PCG C10 H12 N5 O7 P c1nc2c(n1[....
77 3DYQ - PCG C10 H12 N5 O7 P c1nc2c(n1[....
78 3JSW ic50 = 66 nM JAR C20 H25 N5 O C[C@@H]1C[....
79 3DYS - IBM C10 H14 N4 O2 CC(C)CN1c2....
80 4E90 ic50 = 8 nM 7RG C20 H25 N7 O2 C[C@@H]1C[....
81 5U7K ic50 = 7.1 nM 7Y1 C20 H22 N6 O CCCOc1cncc....
82 6CYD ic50 = 2 nM FKG C16 H15 F3 N4 O2 CC1=Nc2c(c....
83 5TZA ic50 = 0.001 uM 7OG C22 H21 N5 O Cc1cc(n2c(....
84 6C7G ic50 = 18.2 nM EOY C31 H34 Cl N5 O2 Cc1c2nnc(n....
85 5VP0 ic50 = 0.61 nM 9GJ C19 H18 F4 N4 O5 COC[C@H](c....
86 5U00 ic50 = 0.002 uM 7OV C18 H15 F3 I N5 O Cc1cc(n2c(....
87 5U7I ic50 = 66.6 nM 7XS C20 H25 N5 O2 CC(C)Cc1c2....
88 5U7J ic50 = 389.6 nM 7XV C18 H22 N4 O2 CC(C)Cc1nn....
89 5XKM ic50 = 24 nM 87R C18 H17 F3 N4 O2 CC[C@H](c1....
90 6B98 Ki = 22.4 uM D07 C7 H8 Cl N5 CNc1c2cnn(....
91 6B96 Ki = 14.3 nM CZV C15 H11 Cl F3 N5 c1cc(ccc1C....
92 5U7D ic50 = 0.5 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
93 6ZQZ ic50 = 24 nM QOQ C18 H19 Cl F2 N6 Cc1cc(cc(n....
94 5TZX ic50 = 0.052 uM 7OY C18 H15 Cl F3 N5 O Cc1cc(n2c(....
95 6C7I ic50 = 0.38 nM EP7 C22 H22 Cl N5 O2 Cc1c2nnc(n....
96 6CYB ic50 = 0.96 nM FKV C16 H12 F6 N4 O2 C[C@@H](c1....
97 6B97 Ki = 0.237 uM CZY C15 H13 Cl F3 N5 C[C@H](c1c....
98 5TZZ ic50 = 0.014 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
99 5VP1 ic50 = 0.51 nM 9GA C22 H22 F3 N7 O3 Cc1cn2c(c(....
100 4HTX ic50 = 4.7 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
101 6EZF - C6Z C11 H8 Cl2 N2 S c1cc(c(cc1....
102 5TZ3 ic50 = 0.14 uM 7OM C22 H22 N6 O Cc1cc(n2c(....
103 5TZH ic50 = 0.679 uM 7OP C18 H16 F3 N5 O Cc1cc(n2c(....
104 6ZND ic50 = 66 nM QMZ C20 H23 N5 O4 COc1cc(cc(....
105 5TZC ic50 = 0.008 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
106 3ITU ic50 = 40 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
107 6C7F ic50 = 0.00000001 M EOS C22 H22 Cl N5 O2 Cc1c2nnc(n....
108 6C7E ic50 = 0.24 nM EOG C18 H14 Cl N5 O Cc1c2nnc(n....
109 6C7J ic50 = 1.32 nM EPV C25 H28 Cl N5 O2 Cc1c2nnc(n....
110 4JIB ic50 = 45 nM 1L6 C23 H28 N6 O2 CCC(C)(C)c....
111 5U7L ic50 = 4.9 nM 7Y4 C24 H30 N8 CCc1ccc(cc....
112 4D09 ic50 = 1.7 nM 788 C24 H19 N5 O Cc1c2nnc(n....
113 6C7D ic50 = 0.17 nM EOJ C27 H26 Cl N5 O Cc1c2nnc(n....
114 5TZW ic50 = 0.987 uM 7P4 C18 H15 F4 N5 O Cc1cc(n2c(....
115 6CYC ic50 = 14 nM FKJ C15 H13 F3 N4 O3 C[C@@H](c1....
116 4D08 ic50 = 10 nM Q2T C24 H28 N6 O2 CCCCOc1cc(....
117 5I2R ic50 = 0.019 uM 67A C20 H13 F3 N4 O2 c1ccc(cc1)....
118 4FCB ic50 = 2.9 nM 0T7 C25 H24 N4 O CCCc1nc(c2....
119 4LM3 Ki = 1200 uM 9ZE C10 H10 O3 CC(=O)c1cc....
120 5C29 Ki = 880 nM 4XY C11 H16 Cl N3 CCCNc1c(c(....
121 4MSC Ki = 1.1 uM 2ZT C19 H14 N2 O c1ccc2c(c1....
122 2OUQ - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
123 4MRW Ki = 500 uM MRW C9 H6 Cl N O c1cc2c(ccn....
124 6MSC ic50 = 21 nM JY7 C17 H14 F N5 O Cc1cnccc1c....
125 5C2E Ki = 2 nM 4Y1 C18 H20 Cl N5 O S Cc1c(nc(nc....
126 4LKQ Ki = 450 uM 1XM C5 H5 N5 S c1c2c([nH]....
127 3LXG ic50 = 7.28 nM Z73 C15 H18 N4 O CCCc1nc(c2....
128 5AXP ic50 = 0.94 nM 4LK C23 H18 F N5 O4 COC1=CN(N=....
129 4ZO5 Ki = 0.15 nM 4Q0 C28 H25 N3 O5 CC(C)Oc1cc....
130 5C1W Ki = 8.7 uM 4XS C8 H8 Cl2 N2 Cc1c(nc(nc....
131 3UI7 Ki = 1 nM C1L C18 H22 N4 O2 Cc1cc(cc2c....
132 2OUY - CMP C10 H12 N5 O6 P c1nc(c2c(n....
133 3SNL ic50 = 0.7 nM 548 C19 H14 Cl F3 N4 Cc1cnccc1c....
134 4LM4 Ki = 910 uM JPZ C8 H6 N2 O c1ccc2c(c1....
135 2OUN - AMP C10 H14 N5 O7 P c1nc(c2c(n....
136 6MSA ic50 = 5 nM JY4 C12 H12 N4 O2 Cc1c2c3cc(....
137 5EDI ic50 = 0.3 nM 5M9 C17 H22 Cl N7 Cc1cc(c(n2....
138 2OUR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
139 2Y0J ic50 = 12 nM AXC C18 H14 N6 S Cc1nc2c3cc....
140 4FCD ic50 = 0.28 nM 0T6 C18 H15 Cl N4 O2 Cc1c2nnc3c....
141 5B4L ic50 = 0.76 nM 6DW C28 H27 N7 O2 c1ccc(cc1)....
142 5C2H Ki = 0.0082 nM 4XU C23 H24 Cl N5 O S Cc1c(nc(nc....
143 4YS7 ic50 = 0.001 uM 4GK C20 H19 N7 Cc1cnc(c2n....
144 5EDH - 5MF C17 H24 N8 CCc1cnc(n2....
145 4PHW ic50 = 0.1 nM 2W1 C24 H21 N3 O3 c1ccc2c(c1....
146 4BBX ic50 = 60 nM LKF C18 H24 N6 O2 Cc1c(n2ccn....
147 5DH5 Ki = 0.23 nM 5AY C20 H21 N7 O Cn1cc(cn1)....
148 4P1R ic50 = 4.1 nM 2KR C19 H17 N5 O Cc1ccc(nc1....
149 6KDX ic50 = 294 nM D6X C18 H18 N6 Cc1cc(n2c(....
150 4LLP Ki = 16 uM 4ZE C7 H9 N O Cc1cc(ccc1....
151 5UWF ic50 = 0.059 uM 8Q7 C22 H19 F2 N5 O3 S COc1ccc(cc....
152 4MSH Ki = 210 uM 2D0 C7 H5 Cl N2 S c1cc2c(c(c....
153 5AXQ ic50 = 0.08 nM 4LP C28 H26 F N5 O3 CC1(c2c(cc....
154 4LM2 Ki = 940 uM 8ZE C9 H10 O3 c1cc2c(cc1....
155 4YQH ic50 = 0.009 uM 4F7 C19 H16 N4 c1ccc(cc1)....
156 5C2A Ki = 4.8 nM 4Y2 C14 H17 Cl N4 S Cc1c(nc(nc....
157 4DDL ic50 = 4.9 nM 0JQ C24 H30 N4 O3 Cc1cc(cnc1....
158 4P0N ic50 = 3.4 nM 1IR C18 H17 N5 O S COc1nc2ccc....
159 5EDG - 5MG C20 H12 Cl F3 N4 O2 c1ccc(cc1)....
160 6K9U - D4L C25 H29 N7 O Cc1ccc2c(c....
161 4LLX Ki = 1300 uM 5ZE C6 H9 N3 Cc1cc(nc(n....
162 5C28 Ki = 2.2 uM 4XV C8 H10 Cl N3 Cc1c(nc(nc....
163 2OUU - 35G C10 H12 N5 O7 P c1nc2c(n1[....
164 4MVH ic50 = 4.5 nM 2F5 C22 H19 N5 O3 c1ccc2c(c1....
165 4HEU ic50 = 0.097 nM 15J C24 H25 N5 O2 c1ccc2c(c1....
166 4LLJ Ki = 380 uM 1XN C8 H9 N3 c1ccc2c(c1....
167 3SNI ic50 = 11 nM 546 C18 H17 N5 O Cc1ccncc1c....
168 4HF4 ic50 = 2.4 nM 15H C24 H25 N5 O2 S C[C@@H](C1....
169 3SN7 ic50 = 0.7 nM 540 C19 H17 F N4 O Cc1cnccc1c....
170 4AEL ic50 = 12 nM 4HN C23 H17 N3 O2 CCOc1ccccc....
171 4LLK Ki = 990 uM MEW C9 H8 N2 O CC1=Nc2ccc....
172 4MSA Ki = 500 uM 2ZM C7 H5 N3 O2 c1cc2c(cc1....
173 4MS0 Ki = 410 uM 2ZX C4 H5 Cl N4 c1c(nc(nc1....
174 4LM0 Ki = 560 uM 5NI C7 H5 N3 O2 c1cc2c(cc1....
175 4DFF Ki = 35 nM 0JP C16 H15 N3 O2 S COc1cc2c(c....
176 3WI2 ic50 = 92 nM P98 C26 H23 N3 O CC(C)c1nc2....
177 4MRZ Ki = 300 uM 2ZV C6 H7 N3 O2 Cc1ccnc(c1....
178 4LM1 Ki = 590 uM 7ZE C9 H6 N2 O2 c1cc2c(ccc....
179 5DH4 Ki = 58 nM 5AV C12 H12 Cl N5 S Cc1c(sc(n1....
180 5XUJ - 8G6 C13 H10 Cl N3 Cc1cc2nccc....
181 3UUO Ki = 11 nM 0CV C17 H21 N5 O Cc1cc(cc2c....
182 4MSN Ki = 94 uM 2ZQ C9 H6 N2 O2 c1cc2cccnc....
183 4XY2 ic50 = 8 nM 490 C25 H23 N5 O2 Cn1cc(c(n1....
184 5LAQ Ki = 0.63 nM 6M5 C33 H40 N6 O4 COc1ccc(cc....
185 3SHZ ic50 = 35.9 nM 5CO C20 H27 Cl N4 O4 S CCCOc1ccc(....
186 4G2W ic50 = 1.6 nM NI0 C22 H32 N4 O4 S CCCOc1ccc(....
187 3QI4 ic50 = 117.2 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
188 4QGE Ki = 0.5 nM 35O C20 H24 N6 O3 C[C@H](C(=....
189 3QI3 - PDB C15 H12 Cl F3 N4 O C[C@H](CC1....
190 4Y86 ic50 = 58 nM 49E C18 H20 Cl N5 O CC(c1ccc(c....
191 3ECN ic50 = 698 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
192 3HQW ic50 = 35 nM PF4 C21 H18 N2 O2 S COc1ccc(cc....
193 3QPO ic50 = 247 nM PFR C27 H28 N4 O2 COc1cc2c(c....
194 2OVV Ki = 12 nM PFH C24 H23 N3 O3 COc1cc2c(c....
195 3HR1 ic50 = 0.37 nM PF9 C25 H20 N4 O Cn1cc(c(n1....
196 3QPN ic50 = 17 nM PFK C20 H17 N3 O2 COc1cc2cnc....
197 3HQZ ic50 = 0.42 nM PF8 C24 H18 N4 O c1ccc2c(c1....
198 2O8H Ki = 25 nM 227 C24 H29 N5 O4 S CN1CCN(CC1....
199 3HQY ic50 = 11.5 nM PF6 C25 H20 N4 O c1ccc2c(c1....
200 2OVY Ki = 4 nM PFJ C22 H21 N5 O3 COc1cc2c(c....
201 3QPP ic50 = 12 nM PFW C31 H30 N4 O2 COc1cc2c(c....
202 2QYK ic50 = 3.3 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
203 3GWT ic50 = 7.94 pM 066 C27 H26 N4 O5 S Cc1cc(cc2c....
204 3WD9 ic50 = 8.3 nM QPC C24 H27 N5 O2 CC(C)(C)CN....
205 4KP6 ic50 = 0.87 nM 1S1 C12 H17 N9 CCC(CC)(C#....
206 4NW7 ic50 = 237 nM 2O5 C20 H17 Cl N4 O2 c1cc(cc(c1....
207 3FRG ic50 = 3.98 nM SK4 C18 H17 N3 O4 S COc1cccc(c....
208 1RO9 - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
209 1XOT ic50 = 3.8 uM VDN C23 H32 N6 O4 S CCCc1nc(c2....
210 1XLX ic50 = 0.025 uM CIO C20 H25 N O4 COc1ccc(cc....
211 3O57 ic50 = 79.4 pM ZG2 C29 H34 N6 O3 CCn1c2c(cn....
212 3HMV - HBT C17 H17 N3 O4 S C[C@H]1CCc....
213 3O56 ic50 = 794 pM ZG1 C21 H27 N7 O3 CCn1c2c(cn....
214 1XLZ ic50 = 0.96 uM FIL C15 H20 N2 O4 C/C(=NOC(=....
215 1XN0 ic50 = 0.57 uM ROL C16 H21 N O3 COc1ccc(cc....
216 1TB5 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
217 3D3P ic50 = 3.1 nM 20A C21 H25 N5 O2 CCn1c2c(cn....
218 3W5E ic50 = 11 nM NVW C25 H28 N4 O3 S CC(C)(C)NC....
219 4MYQ ic50 = 32 nM 19T C19 H18 Cl N3 O2 S CCc1c(nc(n....
220 2QYL ic50 = 0.65 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
221 1XOS ic50 = 20 uM VIA C22 H30 N6 O4 S CCCc1c2c(n....
222 1XM6 ic50 = 0.42 uM 5RM C14 H19 N O4 CCCOc1cc(c....
223 1RO6 Ki ~ 375 nM ROL C16 H21 N O3 COc1ccc(cc....
224 1Y2H ic50 = 0.056 uM 6DE C14 H15 Cl N2 O2 CCOC(=O)c1....
225 1ROR - AMP C10 H14 N5 O7 P c1nc(c2c(n....
226 5UOY ic50 = 0.027 uM 8HM C24 H27 N5 O3 S COc1ccc(cc....
227 5W6E ic50 = 9.1 nM 0NY C17 H21 N5 O2 Cc1cc([nH]....
228 5B25 Ki = 0.058 nM 4QJ C29 H26 F N7 O CN1C(=O)c2....
229 5UP0 ic50 = 0.46 uM 8HP C18 H15 Cl N4 O S c1cc(ccc1C....
230 3G4G ic50 = 19 nM D71 C19 H13 N5 O4 c1cc(cc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4XY; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 4XY 1 1
2 4Y2 0.54386 0.75
3 4XS 0.47619 0.674419
4 4XV 0.416667 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: 4XY; Similar ligands found: 123
No: Ligand Similarity coefficient
1 JAA 0.9392
2 DNC 0.9236
3 NBG 0.9209
4 IPT 0.9194
5 OKM 0.9157
6 EYM 0.9082
7 XH2 0.9058
8 EYA 0.9055
9 KFN 0.9042
10 CR1 0.9030
11 S3P 0.9012
12 VNL 0.9012
13 CRB 0.9011
14 SRO 0.9008
15 CKU 0.9001
16 9KH 0.9000
17 1X7 0.8991
18 9GP 0.8975
19 55D 0.8957
20 HPT 0.8952
21 5V5 0.8949
22 1X8 0.8944
23 7FF 0.8944
24 7WR 0.8943
25 LF5 0.8938
26 ISJ 0.8933
27 7ZC 0.8932
28 4AV 0.8926
29 MBG 0.8923
30 SYR 0.8921
31 FWB 0.8919
32 7M6 0.8918
33 EOL 0.8916
34 DNF 0.8912
35 4A5 0.8912
36 H7Y 0.8902
37 MYI 0.8898
38 8XQ 0.8896
39 28S 0.8894
40 5V6 0.8890
41 7I2 0.8887
42 KDN 0.8879
43 KDO 0.8878
44 GOX 0.8878
45 0GZ 0.8875
46 HLD 0.8871
47 YO5 0.8865
48 TNL 0.8860
49 C9E 0.8851
50 5OF 0.8848
51 BK9 0.8843
52 VXX 0.8842
53 CSN 0.8840
54 64C 0.8840
55 NIG 0.8837
56 KDM 0.8833
57 BOQ 0.8831
58 V55 0.8816
59 9UG 0.8814
60 8VE 0.8812
61 2SX 0.8810
62 XQK 0.8808
63 AC2 0.8808
64 8GK 0.8805
65 UAN 0.8804
66 NGO 0.8801
67 I7A 0.8791
68 3N4 0.8790
69 AEH 0.8784
70 NPA 0.8774
71 64E 0.8770
72 ET0 0.8770
73 2J9 0.8769
74 67X 0.8769
75 IBM 0.8762
76 RGG 0.8757
77 CX4 0.8753
78 NLA 0.8750
79 E35 0.8750
80 7NU 0.8739
81 JR2 0.8737
82 T6Z 0.8735
83 772 0.8734
84 TXW 0.8731
85 FXH 0.8727
86 BB4 0.8726
87 4VS 0.8722
88 YTX 0.8720
89 EY7 0.8717
90 I6G 0.8693
91 5PX 0.8692
92 AED 0.8689
93 MUR 0.8687
94 6Q3 0.8686
95 15A 0.8680
96 3MG 0.8680
97 GTL 0.8672
98 FRU 0.8671
99 NGT 0.8664
100 IN2 0.8664
101 A1Y 0.8661
102 7CT 0.8648
103 4M4 0.8646
104 EUG 0.8646
105 C1F 0.8637
106 MB1 0.8637
107 AY4 0.8636
108 XQI 0.8633
109 NQM 0.8633
110 K3Q 0.8630
111 3EB 0.8624
112 EDM 0.8624
113 3R6 0.8619
114 F31 0.8616
115 OX2 0.8610
116 ROL 0.8605
117 0GY 0.8598
118 GT1 0.8596
119 AH8 0.8580
120 RZH 0.8564
121 3TJ 0.8554
122 GLY MET 0.8553
123 XG1 0.8510
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: 1
This union binding pocket(no: 1) in the query (biounit: 5c2h.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 4Y2B EPK 38.1215
Pocket No.: 2; Query (leader) PDB : 5C2H; Ligand: 4XU; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 5c2h.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 4Y2B EPK 38.1215
2 5OHJ 9VE 38.3978
3 3BJC WAN 47.5138
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