Receptor
PDB id Resolution Class Description Source Keywords
4LM1 1.6 Å EC: 3.1.4.17 CRYSTAL STRUCTURE OF PDE10A2 WITH FRAGMENT ZT450 HOMO SAPIENS FRAGMENT SCREENING HYDROLASE HYDROLASE-HYDROLASE INHIBITOR
Ref.: IDENTIFICATION AND OPTIMIZATION OF PDE10A INHIBITOR FRAGMENT-BASED SCREENING BY NANOCALORIMETRY AND X-R CRYSTALLOGRAPHY. J BIOMOL SCREEN V. 19 497 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NI A:901;
A:902;
B:902;
B:901;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
58.693 Ni [Ni+2...
7ZE A:900;
Valid;
none;
Ki = 590 uM
174.156 C9 H6 N2 O2 c1cc2...
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: 7ZE; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 7ZE 1 1
2 JBE 0.413043 0.714286
Similar Ligands (3D)
Ligand no: 1; Ligand: 7ZE; Similar ligands found: 1001
No: Ligand Similarity coefficient
1 5WY 1.0000
2 2ZQ 0.9901
3 7NI 0.9887
4 Q6T 0.9871
5 NID 0.9852
6 AKH 0.9769
7 DBJ 0.9755
8 42C 0.9738
9 8XQ 0.9724
10 BGC 0.9724
11 7VS 0.9723
12 INE 0.9711
13 M2K 0.9704
14 M0W 0.9703
15 QPR 0.9699
16 ICO 0.9698
17 HNQ 0.9692
18 PDC 0.9684
19 HLZ 0.9683
20 12B 0.9678
21 FBG 0.9668
22 RXA 0.9664
23 VK3 0.9664
24 5RN 0.9663
25 4ME 0.9660
26 NQ 0.9652
27 M0Q 0.9647
28 M1H 0.9644
29 G3F 0.9631
30 BK9 0.9620
31 Z5P 0.9611
32 AZ8 0.9607
33 BDP 0.9605
34 EA1 0.9603
35 Q24 0.9601
36 PE0 0.9597
37 GLC 0.9596
38 PYQ 0.9596
39 M5K 0.9596
40 AJ2 0.9592
41 5WX 0.9586
42 NTZ 0.9585
43 4HC 0.9573
44 M1E 0.9569
45 MEW 0.9568
46 MHK 0.9561
47 AQO 0.9553
48 LGC 0.9552
49 8S0 0.9549
50 M1Q 0.9547
51 FE DB1 0.9546
52 I3A 0.9546
53 DNC 0.9546
54 TTY 0.9543
55 J9W 0.9539
56 TVP 0.9536
57 DNF 0.9536
58 X8D 0.9531
59 9MG 0.9525
60 6BL 0.9522
61 PEY 0.9521
62 GCB 0.9517
63 3MG 0.9515
64 92K 0.9512
65 F12 0.9507
66 GAL 0.9501
67 7HQ 0.9496
68 9DG 0.9496
69 YSO 0.9491
70 FLV 0.9489
71 AZA 0.9488
72 GCS 0.9484
73 EVA 0.9476
74 15L 0.9473
75 FOT 0.9473
76 226 0.9472
77 O2A 0.9468
78 GCW 0.9466
79 UNC 0.9466
80 37T 0.9466
81 IGA 0.9465
82 GCU 0.9461
83 5NS 0.9461
84 AZ9 0.9460
85 UAN 0.9460
86 3WA 0.9460
87 5NE 0.9459
88 GUN 0.9457
89 LDR 0.9457
90 XAN 0.9453
91 5RG 0.9450
92 G5V 0.9449
93 XQG 0.9448
94 JKZ 0.9446
95 KBG 0.9446
96 C2Y 0.9446
97 2LY 0.9441
98 JBQ 0.9434
99 4MU 0.9431
100 TEP 0.9431
101 5M0 0.9431
102 9KT 0.9430
103 5RO 0.9429
104 141 0.9427
105 APZ 0.9427
106 URC 0.9425
107 8GK 0.9422
108 HJP 0.9421
109 4TU 0.9420
110 B60 0.9418
111 GTQ 0.9418
112 SRO 0.9418
113 JUG 0.9414
114 24W 0.9410
115 HLD 0.9407
116 RM1 0.9406
117 KIB 0.9401
118 0N7 0.9399
119 5QX 0.9396
120 92P 0.9394
121 495 0.9392
122 9AP 0.9391
123 D07 0.9390
124 IJZ 0.9386
125 X09 0.9386
126 7W1 0.9386
127 12Q 0.9385
128 SR4 0.9384
129 G1O 0.9384
130 DRL 0.9383
131 LI6 0.9383
132 HQD 0.9383
133 HQT 0.9383
134 TTL 0.9381
135 HHA 0.9377
136 CFF 0.9375
137 3IT 0.9373
138 1NP 0.9371
139 1LQ 0.9371
140 MT5 0.9370
141 N5J 0.9369
142 6VD 0.9367
143 JBH 0.9366
144 JPZ 0.9366
145 NVU 0.9366
146 MO8 0.9365
147 1X7 0.9365
148 6CS 0.9364
149 MT0 0.9364
150 A2F 0.9362
151 329 0.9361
152 BEA 0.9361
153 MAQ 0.9359
154 54G 0.9359
155 QBK 0.9358
156 MUA 0.9356
157 6AP 0.9355
158 67X 0.9355
159 B62 0.9353
160 XHP 0.9350
161 PXL 0.9350
162 5IQ 0.9349
163 PX7 0.9349
164 KYA 0.9348
165 1LM 0.9346
166 5SG 0.9346
167 CFP 0.9346
168 LZM 0.9346
169 28N 0.9345
170 1SQ 0.9345
171 ES1 0.9344
172 AIN 0.9344
173 5OB 0.9344
174 HH8 0.9343
175 8TX 0.9343
176 4YS 0.9342
177 5Q0 0.9341
178 3HA 0.9341
179 HZQ 0.9340
180 KJH 0.9339
181 C2U 0.9338
182 YH7 0.9338
183 42A 0.9338
184 QX4 0.9335
185 3DO 0.9332
186 VNL 0.9330
187 OA3 0.9329
188 AZG 0.9329
189 DPZ 0.9329
190 9TZ 0.9328
191 4KL 0.9326
192 LZ2 0.9320
193 0W8 0.9320
194 HQY 0.9320
195 290 0.9318
196 1XM 0.9318
197 O72 0.9316
198 6GU 0.9307
199 B55 0.9307
200 DX4 0.9306
201 DBH 0.9305
202 PD2 0.9298
203 3F0 0.9297
204 SKA 0.9297
205 FDB 0.9295
206 1XN 0.9295
207 NTM 0.9294
208 BOA 0.9290
209 44W 0.9288
210 PFB 0.9287
211 0FO 0.9283
212 XAZ 0.9281
213 OTW 0.9280
214 X05 0.9279
215 BTY 0.9278
216 TOF 0.9277
217 0GZ 0.9277
218 209 0.9277
219 DHK 0.9274
220 DHQ 0.9274
221 CWS 0.9274
222 GDE 0.9274
223 OW7 0.9273
224 0P6 0.9273
225 SHG 0.9270
226 HA7 0.9268
227 TSR 0.9268
228 3MB 0.9268
229 4AN 0.9268
230 7ME 0.9267
231 MT8 0.9267
232 JBK 0.9266
233 75K 0.9265
234 7FF 0.9264
235 E7Z 0.9264
236 DQU 0.9264
237 I6G 0.9264
238 ZZ8 0.9262
239 ISE 0.9261
240 7B3 0.9258
241 H33 0.9258
242 CN0 0.9257
243 KFH 0.9257
244 5WU 0.9256
245 IOS 0.9254
246 OVM 0.9254
247 32X 0.9252
248 RD4 0.9252
249 44V 0.9250
250 GOX 0.9247
251 CTS 0.9247
252 KJY 0.9246
253 UEG 0.9246
254 GV9 0.9245
255 18N 0.9244
256 4XH 0.9242
257 PHT 0.9242
258 30G 0.9242
259 MVN 0.9238
260 A7W 0.9238
261 M1A 0.9238
262 RPQ 0.9237
263 CLZ 0.9237
264 HTP 0.9235
265 GOG 0.9234
266 KUF 0.9234
267 B57 0.9232
268 SOR 0.9231
269 KT7 0.9228
270 J9Q 0.9228
271 4Z4 0.9225
272 NOJ 0.9225
273 GLT 0.9224
274 ZVO 0.9224
275 6ME 0.9223
276 COU 0.9223
277 8G0 0.9222
278 680 0.9222
279 3M0 0.9219
280 ASO 0.9218
281 67N 0.9218
282 PXM 0.9217
283 B53 0.9217
284 SAL 0.9216
285 GIM 0.9213
286 R8V 0.9212
287 M4E 0.9211
288 OCH 0.9211
289 K3Q 0.9210
290 06B 0.9210
291 BE2 0.9210
292 MIG 0.9209
293 SYA 0.9209
294 5JQ 0.9209
295 5CU 0.9209
296 8CM 0.9208
297 5MK 0.9206
298 SHA 0.9206
299 ZYR 0.9203
300 NDM 0.9202
301 0CU 0.9202
302 39A 0.9200
303 BPU 0.9200
304 4FS 0.9199
305 3Z8 0.9197
306 KLW 0.9197
307 FA0 0.9197
308 IFL 0.9196
309 DIN 0.9196
310 03V 0.9196
311 WOO 0.9195
312 NDH 0.9194
313 YQA 0.9194
314 AJV 0.9193
315 ALL 0.9193
316 Q88 0.9193
317 G6D 0.9193
318 DIE 0.9192
319 2KA 0.9191
320 2AQ 0.9191
321 5VL 0.9189
322 LSA 0.9188
323 PRZ 0.9188
324 LKA 0.9186
325 0F9 0.9183
326 9FL 0.9183
327 9PY 0.9182
328 2D0 0.9176
329 HH5 0.9175
330 4M0 0.9175
331 2AK 0.9174
332 GIO 0.9174
333 H42 0.9174
334 BHA 0.9173
335 5NU 0.9171
336 GRE 0.9171
337 ISN 0.9171
338 25W 0.9169
339 N8Y 0.9168
340 PHH 0.9167
341 PQ0 0.9166
342 CTL 0.9166
343 23J 0.9165
344 BZ3 0.9165
345 NLA 0.9164
346 OTD 0.9164
347 DOB 0.9163
348 2ZM 0.9162
349 M6N 0.9162
350 SWA 0.9161
351 7WR 0.9161
352 MRW 0.9160
353 2MN 0.9160
354 GTZ 0.9159
355 8HC 0.9159
356 AEZ 0.9158
357 6MP 0.9158
358 GTR 0.9157
359 GJS 0.9157
360 IV2 0.9156
361 JB5 0.9156
362 BCP 0.9155
363 DOR 0.9152
364 KBB 0.9152
365 8IG 0.9151
366 ES5 0.9150
367 BTE 0.9148
368 LCN 0.9144
369 CBF 0.9143
370 HPA 0.9143
371 OW4 0.9141
372 QMS 0.9140
373 3U4 0.9138
374 G2F 0.9137
375 ORO 0.9137
376 4JT 0.9136
377 GM7 0.9135
378 1AL 0.9134
379 2AL 0.9133
380 3DM 0.9132
381 GZ8 0.9131
382 SJ5 0.9130
383 SX1 0.9130
384 64C 0.9127
385 7CT 0.9127
386 G3E 0.9126
387 2HU 0.9126
388 NCD 0.9124
389 7B4 0.9124
390 KKN 0.9124
391 NOY 0.9122
392 4AA 0.9122
393 QAS 0.9122
394 ES0 0.9121
395 3NY 0.9120
396 JXZ 0.9119
397 ES6 0.9119
398 6NT 0.9119
399 N2Z 0.9118
400 SVN 0.9118
401 5JL 0.9117
402 2EC 0.9116
403 Q7A 0.9115
404 MVL 0.9114
405 SWD 0.9114
406 ZWZ 0.9114
407 EYK 0.9112
408 1P7 0.9112
409 23A 0.9111
410 173 0.9111
411 EXO 0.9111
412 JKE 0.9110
413 7WV 0.9108
414 GT0 0.9107
415 DBX 0.9107
416 9DA 0.9106
417 SKM 0.9106
418 II6 0.9104
419 ADZ 0.9104
420 5VJ 0.9104
421 7W4 0.9103
422 GCV 0.9098
423 60Q 0.9098
424 4SV 0.9098
425 3FH 0.9096
426 15N 0.9095
427 8VN 0.9094
428 DNA 0.9094
429 BMA 0.9093
430 ADK 0.9090
431 PRF 0.9090
432 V55 0.9090
433 52C 0.9090
434 3PF 0.9089
435 9HX 0.9089
436 ODO 0.9089
437 ADE 0.9088
438 KJU 0.9087
439 ZB1 0.9086
440 0HO 0.9086
441 KIA 0.9085
442 CWM 0.9085
443 C9E 0.9083
444 7HP 0.9083
445 3MA 0.9082
446 6M1 0.9082
447 4M4 0.9082
448 0LH 0.9081
449 FXH 0.9081
450 0JD 0.9078
451 IBM 0.9077
452 TSS 0.9076
453 ARP 0.9076
454 OXC 0.9075
455 MS9 0.9075
456 XYP 0.9075
457 OMD 0.9074
458 JR2 0.9074
459 5WV 0.9073
460 D1X 0.9073
461 2FQ 0.9072
462 6R8 0.9071
463 091 0.9070
464 LT2 0.9069
465 DIU 0.9069
466 9CA 0.9069
467 3R6 0.9068
468 2H5 0.9067
469 QAT 0.9067
470 2HQ 0.9067
471 TQU 0.9066
472 8VE 0.9064
473 PQK 0.9061
474 3RK 0.9060
475 NGO 0.9060
476 BP1 0.9060
477 6F0 0.9060
478 0HN 0.9060
479 HA5 0.9059
480 6M9 0.9059
481 149 0.9058
482 F05 0.9058
483 1IT 0.9057
484 JXN 0.9056
485 QSH 0.9056
486 F0J 0.9055
487 10L 0.9054
488 86J 0.9053
489 XXR 0.9050
490 3NT 0.9050
491 APS 0.9049
492 SOE 0.9049
493 V6F 0.9048
494 L7T 0.9048
495 5XC 0.9047
496 2D3 0.9047
497 TBS 0.9046
498 SXS 0.9045
499 2FG 0.9045
500 KGK 0.9045
501 K17 0.9045
502 SE2 0.9044
503 HFB 0.9044
504 9UG 0.9043
505 PM6 0.9043
506 7WA 0.9043
507 0RW 0.9042
508 ES7 0.9041
509 MBG 0.9039
510 ABI 0.9038
511 7I2 0.9037
512 6M4 0.9036
513 3A9 0.9036
514 0FK 0.9035
515 9EW 0.9033
516 GAB 0.9032
517 DHB 0.9030
518 H6B 0.9029
519 1WD 0.9029
520 EJZ 0.9029
521 FYU 0.9027
522 8ZE 0.9026
523 ADA 0.9025
524 7VJ 0.9025
525 F31 0.9023
526 GLA 0.9022
527 4HM 0.9022
528 12M 0.9022
529 5NI 0.9022
530 GTL 0.9020
531 IFM 0.9020
532 1F1 0.9020
533 5B1 0.9020
534 BCU 0.9018
535 LXC 0.9018
536 3C2 0.9016
537 D48 0.9016
538 582 0.9015
539 3HB 0.9013
540 3C1 0.9012
541 KIF 0.9011
542 82I 0.9011
543 FHN 0.9011
544 MAN 0.9011
545 MZB 0.9011
546 LT3 0.9008
547 N2I 0.9008
548 FGZ 0.9008
549 P3K 0.9008
550 BZX 0.9007
551 5QY 0.9007
552 1GN 0.9006
553 4CS 0.9006
554 AA 0.9006
555 3ID 0.9005
556 E1T 0.9005
557 2SX 0.9004
558 JTH 0.9004
559 JXW 0.9003
560 4ZC 0.9003
561 VNJ 0.9002
562 L3Q 0.9002
563 DQN 0.9000
564 ASC 0.8999
565 Q71 0.8995
566 ES4 0.8994
567 A29 0.8994
568 BCF 0.8994
569 K5W 0.8993
570 34D 0.8988
571 MWP 0.8988
572 3GQ 0.8987
573 YIO 0.8987
574 FLC 0.8987
575 MR1 0.8987
576 39U 0.8985
577 M3Q 0.8983
578 NNO 0.8983
579 3AB 0.8981
580 NGT 0.8980
581 EQT 0.8980
582 DMD 0.8980
583 EUG 0.8979
584 2FY 0.8979
585 XQ0 0.8978
586 4NC 0.8977
587 INO 0.8977
588 FBT 0.8976
589 6DP 0.8975
590 DRG 0.8974
591 FP1 0.8973
592 INS 0.8972
593 J5I 0.8970
594 5OF 0.8969
595 1KP 0.8969
596 2ZV 0.8969
597 8GC 0.8969
598 FHB 0.8968
599 UFO 0.8967
600 BBF 0.8966
601 OVP 0.8964
602 GYE 0.8964
603 293 0.8964
604 FH2 0.8964
605 JAW 0.8963
606 M5N 0.8962
607 PFL 0.8962
608 GZL 0.8961
609 IBF 0.8960
610 1U6 0.8960
611 AW5 0.8959
612 5GU 0.8957
613 MYJ 0.8957
614 PA1 0.8956
615 ONR 0.8956
616 93K 0.8956
617 XQK 0.8955
618 IAC 0.8955
619 RNS 0.8954
620 AJY 0.8954
621 H5B 0.8953
622 14O 0.8952
623 PH2 0.8951
624 GIV 0.8949
625 R8S 0.8949
626 6LW 0.8948
627 M6Z 0.8948
628 HLR 0.8948
629 AY4 0.8948
630 5H1 0.8947
631 HIS 0.8947
632 SYV 0.8946
633 OVV 0.8946
634 JAE 0.8945
635 QWW 0.8944
636 P9P 0.8944
637 0FN 0.8943
638 PCI 0.8943
639 CHB 0.8942
640 CKA 0.8941
641 FDK 0.8940
642 F81 0.8938
643 KDV 0.8937
644 GNL 0.8936
645 UQ 0.8934
646 HXX 0.8934
647 53C 0.8934
648 RAM 0.8934
649 6NI 0.8933
650 4A3 0.8933
651 FDR 0.8932
652 ROI 0.8931
653 1HN 0.8930
654 1QP 0.8929
655 S76 0.8929
656 3OC 0.8929
657 IPB 0.8928
658 GSY 0.8927
659 5HN 0.8927
660 9FE 0.8925
661 F60 0.8924
662 261 0.8924
663 HMU 0.8923
664 JYB 0.8921
665 PJW 0.8921
666 4JQ 0.8921
667 G12 0.8919
668 6AI 0.8918
669 CH9 0.8916
670 CIT 0.8915
671 TT4 0.8914
672 ANF 0.8914
673 9TW 0.8913
674 AHR 0.8912
675 MQN 0.8912
676 QX2 0.8910
677 QUZ 0.8908
678 HHR 0.8908
679 1U1 0.8905
680 W81 0.8905
681 HKD 0.8903
682 F9Y 0.8903
683 SF9 0.8902
684 GLY PRO 0.8902
685 XX2 0.8901
686 MB1 0.8901
687 DX3 0.8900
688 3Z7 0.8900
689 DFB 0.8900
690 ET2 0.8898
691 8MO 0.8898
692 39O 0.8897
693 GJP 0.8896
694 M3S 0.8896
695 5MB 0.8896
696 K22 0.8895
697 QM1 0.8895
698 FBB 0.8895
699 9R5 0.8894
700 20J 0.8894
701 K32 0.8893
702 1DW 0.8891
703 XYL 0.8890
704 61M 0.8888
705 RMN 0.8888
706 DEE 0.8887
707 DMJ 0.8887
708 A13 0.8887
709 BSP 0.8886
710 MQB 0.8884
711 OXZ 0.8882
712 TIY 0.8882
713 ZON 0.8881
714 B5D 0.8881
715 KDO 0.8880
716 2K4 0.8879
717 1WC 0.8877
718 FBV 0.8877
719 VOH 0.8876
720 GCO 0.8876
721 3HM 0.8876
722 VXX 0.8875
723 FA3 0.8874
724 PBA 0.8874
725 BZJ 0.8873
726 QSB 0.8872
727 4RU 0.8871
728 ES9 0.8871
729 HMH 0.8871
730 2A7 0.8868
731 NPY 0.8868
732 JG8 0.8868
733 K6X 0.8868
734 2HO 0.8861
735 5MI 0.8860
736 8OZ 0.8860
737 8WT 0.8857
738 BRT 0.8856
739 2CK 0.8855
740 JIF 0.8855
741 9ZE 0.8853
742 ENL 0.8852
743 QWN 0.8852
744 WCE 0.8851
745 ES2 0.8851
746 AMG 0.8849
747 KYD 0.8849
748 VGD 0.8849
749 NMJ 0.8846
750 J01 0.8845
751 VYM 0.8844
752 0XT 0.8844
753 11S 0.8843
754 49O 0.8843
755 4XV 0.8841
756 0TU 0.8841
757 GOO 0.8840
758 ICT 0.8839
759 CKU 0.8839
760 2J9 0.8839
761 5PX 0.8838
762 FUL 0.8838
763 GAF 0.8836
764 7MX 0.8836
765 4YO 0.8835
766 JU2 0.8835
767 3J8 0.8834
768 X6X 0.8833
769 THA 0.8833
770 3TJ 0.8833
771 FK1 0.8833
772 D3M 0.8832
773 H4N 0.8832
774 8WO 0.8832
775 9RW 0.8830
776 6XI 0.8830
777 JLZ 0.8830
778 K2T 0.8830
779 8XL 0.8829
780 BNT 0.8829
781 M5H 0.8829
782 3BZ 0.8827
783 7MK 0.8826
784 FB1 0.8825
785 APG 0.8825
786 8W9 0.8824
787 F3B 0.8823
788 Q02 0.8822
789 BHO 0.8822
790 1P8 0.8820
791 SLS 0.8820
792 15E 0.8818
793 JB8 0.8816
794 TWO 0.8815
795 8WZ 0.8810
796 TRC 0.8809
797 CLW 0.8809
798 UFV 0.8809
799 TGX 0.8808
800 TIU 0.8807
801 K8X 0.8806
802 ZZZ 0.8805
803 F5B 0.8804
804 5CL 0.8804
805 KLK 0.8803
806 CWJ 0.8801
807 NAG 0.8801
808 2CG 0.8801
809 4A5 0.8798
810 F69 0.8797
811 IHB 0.8797
812 MNM 0.8796
813 ZZ3 0.8795
814 IPZ 0.8795
815 2TQ 0.8794
816 7MH 0.8791
817 2O6 0.8790
818 ABV 0.8790
819 36R 0.8788
820 2LP 0.8787
821 MMA 0.8786
822 XXP 0.8786
823 AZF 0.8785
824 ZZT 0.8785
825 FRU 0.8782
826 DQA 0.8781
827 28S 0.8781
828 SVD 0.8780
829 B56 0.8780
830 3SK 0.8779
831 4XS 0.8779
832 2BG 0.8779
833 T6C 0.8779
834 Q77 0.8778
835 2F6 0.8777
836 TH7 0.8776
837 TFU 0.8775
838 54X 0.8775
839 FA6 0.8775
840 1P3 0.8774
841 JDN 0.8771
842 DPT 0.8770
843 GXL 0.8769
844 SMN 0.8768
845 57O 0.8768
846 537 0.8767
847 MM2 0.8767
848 692 0.8765
849 JND 0.8764
850 8H8 0.8763
851 4VS 0.8762
852 27B 0.8760
853 LDP 0.8760
854 R9Y 0.8759
855 J9T 0.8756
856 R9S 0.8755
857 94W 0.8755
858 QXW 0.8753
859 7D2 0.8753
860 RM4 0.8752
861 HQ9 0.8752
862 BDF 0.8751
863 EKZ 0.8751
864 JFD 0.8751
865 GXY 0.8750
866 N7P 0.8749
867 G4D 0.8749
868 FBU 0.8749
869 AX7 0.8749
870 5VM 0.8747
871 MFB 0.8745
872 0GY 0.8743
873 EMZ 0.8743
874 XYS 0.8741
875 FUF 0.8737
876 MXX 0.8736
877 W8G 0.8736
878 24B 0.8735
879 3XX 0.8735
880 1WG 0.8734
881 NIZ 0.8734
882 6RQ 0.8733
883 ZME 0.8732
884 XFE 0.8732
885 H62 0.8731
886 8NY 0.8729
887 EOL 0.8727
888 270 0.8727
889 FCB 0.8726
890 2A9 0.8726
891 XM0 0.8726
892 X0V 0.8725
893 LAO 0.8724
894 JZ3 0.8721
895 TNF 0.8719
896 HHT 0.8718
897 ISZ 0.8717
898 ESI 0.8716
899 64E 0.8715
900 I1N 0.8715
901 51R 0.8713
902 NDG 0.8711
903 SRT 0.8710
904 GVG 0.8706
905 KOJ 0.8705
906 7M6 0.8705
907 JA8 0.8701
908 FUC 0.8700
909 2K8 0.8698
910 9UL 0.8696
911 NQM 0.8693
912 463 0.8693
913 MM1 0.8690
914 9KH 0.8689
915 QIC 0.8688
916 2CQ 0.8686
917 X0W 0.8684
918 2JK 0.8680
919 SLC 0.8678
920 QQQ 0.8676
921 SYR 0.8674
922 4XR 0.8674
923 QNA 0.8673
924 BA5 0.8672
925 8NX 0.8672
926 1XA 0.8668
927 HBO 0.8667
928 CFI 0.8667
929 P92 0.8667
930 HQJ 0.8667
931 MSN 0.8666
932 1A7 0.8666
933 TXW 0.8665
934 3BU 0.8663
935 9X5 0.8663
936 NK 0.8663
937 4SX 0.8661
938 E3D 0.8661
939 6KT 0.8661
940 N8P 0.8659
941 XIY 0.8658
942 DK1 0.8657
943 NSP 0.8653
944 TNL 0.8652
945 NBG 0.8651
946 0R0 0.8651
947 XM5 0.8650
948 FBW 0.8650
949 KJ5 0.8648
950 EV0 0.8647
951 PEZ 0.8645
952 4V6 0.8644
953 68A 0.8643
954 069 0.8642
955 GNM 0.8638
956 DA4 0.8637
957 150 0.8633
958 IFP 0.8633
959 7MU 0.8632
960 HHS 0.8632
961 L99 0.8631
962 PHE 0.8630
963 DGJ 0.8629
964 GIF 0.8626
965 286 0.8624
966 2MI 0.8623
967 E7R 0.8621
968 1KH 0.8620
969 95Z 0.8619
970 XCZ 0.8618
971 MJ2 0.8613
972 RSF 0.8612
973 IUP 0.8610
974 NCT 0.8609
975 ARB 0.8606
976 OHP 0.8605
977 60P 0.8603
978 F1A 0.8599
979 MYI 0.8598
980 2DR 0.8595
981 FCA 0.8594
982 F6P 0.8593
983 MAJ 0.8592
984 MFU 0.8586
985 8TW 0.8586
986 3QV 0.8585
987 61O 0.8579
988 45C 0.8576
989 R6T 0.8576
990 344 0.8570
991 2CL 0.8570
992 4FH 0.8569
993 HX3 0.8565
994 97T 0.8564
995 PZI 0.8561
996 4P5 0.8558
997 JP2 0.8544
998 96R 0.8544
999 F2W 0.8521
1000 BRV 0.8518
1001 GF4 0.8506
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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