Receptor
PDB id Resolution Class Description Source Keywords
4D09 2.5 Å EC: 3.1.4.17 PDE2A CATALYTIC DOMAIN IN COMPLEX WITH A BRAIN PENETRANT INH HOMO SAPIENS HYDROLASE CYCLIC NUCLEOTIDE PHOSPHODIESTERASES TYPE 2 TYPDISEASE MODELS ANIMAL DRUG EVALUATION PRECLINICAL PHOSPHODIESTERASE 2 INHIBITORS PHOSPHODIESTERASE INHIBITORPROTEIN BINDING STRUCTURE-ACTIVITY RELATIONSHIP
Ref.: STRUCTURE-BASED DESIGN OF A POTENT, SELECTIVE, AND PENETRATING PDE2 INHIBITOR WITH DEMONSTRATED TARGET ENGAGEMENT. ACS MED.CHEM.LETT. V. 5 1049 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN B:1001;
A:1001;
D:1001;
C:1001;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
MG C:1002;
D:1002;
A:1002;
B:1002;
Invalid;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
788 B:1;
C:1;
A:1;
D:1;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 1.7 nM
393.441 C24 H19 N5 O Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5U7D 1.75 Å EC: 3.1.4.17 PDE2 CATALYTIC DOMAIN COMPLEXED WITH INHIBITORS HOMO SAPIENS PDE2 SBDD INHIBITOR PHOSPHODIESTERASE HYDROLASE-HYDROLASINHIBITOR COMPLEX
Ref.: APPLICATION OF STRUCTURE-BASED DESIGN AND PARALLEL TO IDENTIFY A POTENT, SELECTIVE, AND BRAIN PENETRAN PHOSPHODIESTERASE 2A INHIBITOR. J. MED. CHEM. V. 60 5673 2017
Members (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 5U7K ic50 = 7.1 nM 7Y1 C20 H22 N6 O CCCOc1cncc....
2 5TZA ic50 = 0.001 uM 7OG C22 H21 N5 O Cc1cc(n2c(....
3 5VP0 ic50 = 0.61 nM 9GJ C19 H18 F4 N4 O5 COC[C@H](c....
4 5U00 Kd = 0.002 uM 7OV C18 H15 F3 I N5 O Cc1cc(n2c(....
5 5U7I ic50 = 66.6 nM 7XS C20 H25 N5 O2 CC(C)Cc1c2....
6 5U7J ic50 = 389.6 nM 7XV C18 H22 N4 O2 CC(C)Cc1nn....
7 5XKM ic50 = 24 nM 87R C18 H17 F3 N4 O2 CC[C@H](c1....
8 5U7D ic50 = 0.5 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
9 5TZX ic50 = 0.052 uM 7OY C18 H15 Cl F3 N5 O Cc1cc(n2c(....
10 5TZZ ic50 = 0.008 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
11 4HTX ic50 = 4.7 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
12 5TZ3 ic50 = 0.14 uM 7OM C22 H22 N6 O Cc1cc(n2c(....
13 5TZH ic50 = 0.679 uM 7OP C18 H16 F3 N5 O Cc1cc(n2c(....
14 5TZC ic50 = 0.008 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
15 3ITU ic50 = 40 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
16 4JIB ic50 = 45 nM 1L6 C23 H28 N6 O2 CCC(C)(C)c....
17 5U7L ic50 = 4.9 nM 7Y4 C24 H30 N8 CCc1ccc(cc....
18 4D09 ic50 = 1.7 nM 788 C24 H19 N5 O Cc1c2nnc(n....
19 5TZW ic50 = 0.987 uM 7P4 C18 H15 F4 N5 O Cc1cc(n2c(....
20 4D08 ic50 = 10 nM Q2T C24 H28 N6 O2 CCCCOc1cc(....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 5U7K ic50 = 7.1 nM 7Y1 C20 H22 N6 O CCCOc1cncc....
2 5TZA ic50 = 0.001 uM 7OG C22 H21 N5 O Cc1cc(n2c(....
3 5VP0 ic50 = 0.61 nM 9GJ C19 H18 F4 N4 O5 COC[C@H](c....
4 5U00 Kd = 0.002 uM 7OV C18 H15 F3 I N5 O Cc1cc(n2c(....
5 5U7I ic50 = 66.6 nM 7XS C20 H25 N5 O2 CC(C)Cc1c2....
6 5U7J ic50 = 389.6 nM 7XV C18 H22 N4 O2 CC(C)Cc1nn....
7 5XKM ic50 = 24 nM 87R C18 H17 F3 N4 O2 CC[C@H](c1....
8 5U7D ic50 = 0.5 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
9 5TZX ic50 = 0.052 uM 7OY C18 H15 Cl F3 N5 O Cc1cc(n2c(....
10 5TZZ ic50 = 0.008 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
11 4HTX ic50 = 4.7 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
12 5TZ3 ic50 = 0.14 uM 7OM C22 H22 N6 O Cc1cc(n2c(....
13 5TZH ic50 = 0.679 uM 7OP C18 H16 F3 N5 O Cc1cc(n2c(....
14 5TZC ic50 = 0.008 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
15 3ITU ic50 = 40 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
16 4JIB ic50 = 45 nM 1L6 C23 H28 N6 O2 CCC(C)(C)c....
17 5U7L ic50 = 4.9 nM 7Y4 C24 H30 N8 CCc1ccc(cc....
18 4D09 ic50 = 1.7 nM 788 C24 H19 N5 O Cc1c2nnc(n....
19 5TZW ic50 = 0.987 uM 7P4 C18 H15 F4 N5 O Cc1cc(n2c(....
20 4D08 ic50 = 10 nM Q2T C24 H28 N6 O2 CCCCOc1cc(....
50% Homology Family (184)
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 3SL6 ic50 = 0.29 uM JN8 C22 H27 N3 O4 S2 CCNC(=O)N1....
24 1OYN ic50 = 0.55 uM ROL C16 H21 N O3 COc1ccc(cc....
25 1Y2B ic50 = 82 uM DEE C8 H12 N2 O2 CCOC(=O)c1....
26 1TBB - ROL C16 H21 N O3 COc1ccc(cc....
27 4W1O - 3GJ C19 H17 Cl2 N3 O4 CCc1cc(on1....
28 1ZKN - IBM C10 H14 N4 O2 CC(C)CN1c2....
29 3SL4 ic50 = 0.027 uM JN4 C21 H21 N3 O4 S C=CNC(=O)N....
30 1XOQ ic50 = 0.68 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
31 1Y2E ic50 = 0.16 uM 5DE C14 H17 N3 O2 CCOC(=O)c1....
32 1PTW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
33 1XON ic50 = 0.021 nM PIL C18 H18 Cl2 N2 O3 COc1ccc(cc....
34 1TB7 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
35 1XOR ic50 = 0.39 uM ZAR C12 H10 F2 N2 O3 COc1cc(ccc....
36 3G4K ic50 = 288 nM ROL C16 H21 N O3 COc1ccc(cc....
37 1Y2C ic50 = 0.27 uM 3DE C14 H17 N2 O2 CCOC(=O)c1....
38 2FM0 ic50 = 0.4 nM M98 C23 H18 F8 N2 O4 S c1cc(c[n+]....
39 1Y2K ic50 = 0.021 uM 7DE C14 H15 N3 O4 CCOC(=O)c1....
40 1XOM ic50 = 0.011 uM CIO C20 H25 N O4 COc1ccc(cc....
41 2PW3 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
42 1Q9M ic50 = 0.33 uM ROL C16 H21 N O3 COc1ccc(cc....
43 4WCU ic50 = 3 nM 3KQ C24 H22 Cl2 N2 O5 COc1ccc(c(....
44 2FM5 ic50 = 43 nM M99 C23 H18 F8 N2 O4 S c1cc(c[n+]....
45 3G4I - D71 C19 H13 N5 O4 c1cc(cc(c1....
46 3G4L ic50 = 5.8 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
47 4G2J ic50 = 14 nM 0WF C21 H25 N5 O2 C[C@H](C1=....
48 3K3H - BYE C15 H12 Cl F3 N4 O C[C@@H](CC....
49 3DY8 - IBM C10 H14 N4 O2 CC(C)CN1c2....
50 3DYN - PCG C10 H12 N5 O7 P c1nc2c(n1[....
51 3DYQ - PCG C10 H12 N5 O7 P c1nc2c(n1[....
52 3JSW ic50 = 66 nM JAR C20 H25 N5 O C[C@@H]1C[....
53 3DYS - IBM C10 H14 N4 O2 CC(C)CN1c2....
54 4E90 ic50 = 8 nM 7RG C20 H25 N7 O2 C[C@@H]1C[....
55 5U7K ic50 = 7.1 nM 7Y1 C20 H22 N6 O CCCOc1cncc....
56 5TZA ic50 = 0.001 uM 7OG C22 H21 N5 O Cc1cc(n2c(....
57 5VP0 ic50 = 0.61 nM 9GJ C19 H18 F4 N4 O5 COC[C@H](c....
58 5U00 Kd = 0.002 uM 7OV C18 H15 F3 I N5 O Cc1cc(n2c(....
59 5U7I ic50 = 66.6 nM 7XS C20 H25 N5 O2 CC(C)Cc1c2....
60 5U7J ic50 = 389.6 nM 7XV C18 H22 N4 O2 CC(C)Cc1nn....
61 5XKM ic50 = 24 nM 87R C18 H17 F3 N4 O2 CC[C@H](c1....
62 5U7D ic50 = 0.5 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
63 5TZX ic50 = 0.052 uM 7OY C18 H15 Cl F3 N5 O Cc1cc(n2c(....
64 5TZZ ic50 = 0.008 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
65 4HTX ic50 = 4.7 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
66 5TZ3 ic50 = 0.14 uM 7OM C22 H22 N6 O Cc1cc(n2c(....
67 5TZH ic50 = 0.679 uM 7OP C18 H16 F3 N5 O Cc1cc(n2c(....
68 5TZC ic50 = 0.008 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
69 3ITU ic50 = 40 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
70 4JIB ic50 = 45 nM 1L6 C23 H28 N6 O2 CCC(C)(C)c....
71 5U7L ic50 = 4.9 nM 7Y4 C24 H30 N8 CCc1ccc(cc....
72 4D09 ic50 = 1.7 nM 788 C24 H19 N5 O Cc1c2nnc(n....
73 5TZW ic50 = 0.987 uM 7P4 C18 H15 F4 N5 O Cc1cc(n2c(....
74 4D08 ic50 = 10 nM Q2T C24 H28 N6 O2 CCCCOc1cc(....
75 5I2R ic50 = 0.019 uM 67A C20 H13 F3 N4 O2 c1ccc(cc1)....
76 4FCB ic50 = 2.9 nM 0T7 C25 H24 N4 O CCCc1nc(c2....
77 4LM3 Ki = 1200 uM 9ZE C10 H10 O3 CC(=O)c1cc....
78 5C29 Ki = 880 nM 4XY C11 H16 Cl N3 CCCNc1c(c(....
79 4MSC Ki = 1.1 uM 2ZT C19 H14 N2 O c1ccc2c(c1....
80 2OUQ - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
81 4MRW Ki = 500 uM MRW C9 H6 Cl N O c1cc2c(ccn....
82 5C2E Ki = 590 nM 4Y1 C18 H20 Cl N5 O S Cc1c(nc(nc....
83 4LKQ Ki = 450 uM 1XM C5 H5 N5 S c1c2c([nH]....
84 3LXG ic50 = 7.28 nM Z73 C15 H18 N4 O CCCc1nc(c2....
85 5AXP ic50 = 0.94 nM 4LK C23 H18 F N5 O4 COC1=CN(N=....
86 4ZO5 Ki = 0.15 nM 4Q0 C28 H25 N3 O5 CC(C)Oc1cc....
87 5C1W Ki = 8.7 uM 4XS C8 H8 Cl2 N2 Cc1c(nc(nc....
88 3UI7 Ki = 1 nM C1L C18 H22 N4 O2 Cc1cc(cc2c....
89 2OUY - CMP C10 H12 N5 O6 P c1nc(c2c(n....
90 3SNL ic50 = 0.7 nM 548 C19 H14 Cl F3 N4 Cc1cnccc1c....
91 4LM4 Ki = 910 uM JPZ C8 H6 N2 O c1ccc2c(c1....
92 2OUN - AMP C10 H14 N5 O7 P c1nc(c2c(n....
93 5EDI ic50 = 0.3 nM 5M9 C17 H22 Cl N7 Cc1cc(c(n2....
94 2OUR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
95 2Y0J ic50 = 12 nM AXC C18 H14 N6 S Cc1nc2c3cc....
96 4FCD ic50 = 0.28 nM 0T6 C18 H15 Cl N4 O2 Cc1c2nnc3c....
97 5B4L ic50 = 0.76 nM 6DW C28 H27 N7 O2 c1ccc(cc1)....
98 5C2H Ki = 0.0082 nM 4XU C23 H24 Cl N5 O S Cc1c(nc(nc....
99 4YS7 ic50 = 0.001 uM 4GK C20 H19 N7 Cc1cnc(c2n....
100 5EDH - 5MF C17 H24 N8 CCc1cnc(n2....
101 4PHW ic50 = 0.1 nM 2W1 C24 H21 N3 O3 c1ccc2c(c1....
102 4BBX ic50 = 60 nM LKF C18 H24 N6 O2 Cc1c(n2ccn....
103 5DH5 Ki = 0.23 nM 5AY C20 H21 N7 O Cn1cc(cn1)....
104 4P1R ic50 = 4.1 nM 2KR C19 H17 N5 O Cc1ccc(nc1....
105 4LLP Ki = 450 uM 4ZE C7 H9 N O Cc1cc(ccc1....
106 5UWF ic50 = 0.059 uM 8Q7 C22 H19 F2 N5 O3 S COc1ccc(cc....
107 4MSH Ki = 210 uM 2D0 C7 H5 Cl N2 S c1cc2c(c(c....
108 5AXQ ic50 = 0.08 uM 4LP C28 H26 F N5 O3 CC1(c2c(cc....
109 4LM2 Ki = 940 uM 8ZE C9 H10 O3 c1cc2c(cc1....
110 4YQH ic50 = 0.009 uM 4F7 C19 H16 N4 c1ccc(cc1)....
111 5C2A Ki = 4.8 nM 4Y2 C14 H17 Cl N4 S Cc1c(nc(nc....
112 4DDL ic50 = 4.9 nM 0JQ C24 H30 N4 O3 Cc1cc(cnc1....
113 4P0N ic50 = 3.4 nM 1IR C18 H17 N5 O S COc1nc2ccc....
114 5EDG - 5MG C20 H12 Cl F3 N4 O2 c1ccc(cc1)....
115 4LLX Ki = 1300 uM 5ZE C6 H9 N3 Cc1cc(nc(n....
116 5C28 Ki = 2.2 uM 4XV C8 H10 Cl N3 Cc1c(nc(nc....
117 2OUU - 35G C10 H12 N5 O7 P c1nc2c(n1[....
118 4MVH ic50 = 4.5 nM 2F5 C22 H19 N5 O3 c1ccc2c(c1....
119 4HEU ic50 = 0.097 nM 15J C24 H25 N5 O2 c1ccc2c(c1....
120 4LLJ Ki = 380 uM 1XN C8 H9 N3 c1ccc2c(c1....
121 3SNI ic50 = 11 nM 546 C18 H17 N5 O Cc1ccncc1c....
122 4HF4 ic50 = 2.4 nM 15H C24 H25 N5 O2 S C[C@@H](C1....
123 3SN7 ic50 = 0.7 nM 540 C19 H17 F N4 O Cc1cnccc1c....
124 4AEL ic50 = 12 nM 4HN C23 H17 N3 O2 CCOc1ccccc....
125 4LLK Ki = 990 uM MEW C9 H8 N2 O CC1=Nc2ccc....
126 4MSA Ki = 500 uM 2ZM C7 H5 N3 O2 c1cc2c(cc1....
127 4MS0 Ki = 410 uM 2ZX C4 H5 Cl N4 c1c(nc(nc1....
128 4LM0 Ki = 560 uM 5NI C7 H5 N3 O2 c1cc2c(cc1....
129 4DFF Ki = 35 nM 0JP C16 H15 N3 O2 S COc1cc2c(c....
130 3WI2 ic50 = 601 nM P98 C26 H23 N3 O CC(C)c1nc2....
131 4MRZ Ki = 300 uM 2ZV C6 H7 N3 O2 Cc1ccnc(c1....
132 4LM1 Ki = 590 uM 7ZE C9 H6 N2 O2 c1cc2c(ccc....
133 5DH4 Ki = 58 nM 5AV C12 H12 Cl N5 S Cc1c(sc(n1....
134 3UUO Ki = 11 nM 0CV C17 H21 N5 O Cc1cc(cc2c....
135 4MSN Ki = 94 uM 2ZQ C9 H6 N2 O2 c1cc2cccnc....
136 4XY2 ic50 = 8 nM 490 C25 H23 N5 O2 Cn1cc(c(n1....
137 3SHZ ic50 = 35.9 nM 5CO C20 H27 Cl N4 O4 S CCCOc1ccc(....
138 4G2W ic50 > 1000 nM NI0 C22 H32 N4 O4 S CCCOc1ccc(....
139 3G3N ic50 = 0.51 uM TC8 C15 H10 F2 N2 O S CSC1=Nc2cc....
140 3QI4 ic50 = 117.2 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
141 4QGE ic50 = 0.6 nM 35O C20 H24 N6 O3 C[C@H](C(=....
142 3QI3 - PDB C15 H12 Cl F3 N4 O C[C@H](CC1....
143 4Y86 ic50 = 58 nM 49E C18 H20 Cl N5 O CC(c1ccc(c....
144 3ECN ic50 = 700 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
145 3HQW ic50 = 51 nM PF4 C21 H18 N2 O2 S COc1ccc(cc....
146 3QPO ic50 = 247 nM PFR C27 H28 N4 O2 COc1cc2c(c....
147 2OVV Kd = 12 nM PFH C24 H23 N3 O3 COc1cc2c(c....
148 3HR1 ic50 = 0.37 nM PF9 C25 H20 N4 O Cn1cc(c(n1....
149 3QPN ic50 = 17 nM PFK C20 H17 N3 O2 COc1cc2cnc....
150 3HQZ ic50 = 0.42 nM PF8 C24 H18 N4 O c1ccc2c(c1....
151 2O8H Ki = 25 nM 227 C24 H29 N5 O4 S CN1CCN(CC1....
152 3HQY ic50 = 11.5 nM PF6 C25 H20 N4 O c1ccc2c(c1....
153 2OVY Ki = 4 nM PFJ C22 H21 N5 O3 COc1cc2c(c....
154 3QPP ic50 = 12 nM PFW C31 H30 N4 O2 COc1cc2c(c....
155 4Y2B ic50 = 4.4 nM EPK C16 H18 N4 O S CCN1C(=O)c....
156 1ZKL ic50 = 8.1 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
157 4PM0 ic50 = 45 nM 32V C15 H17 N3 O S CCN1C(=O)c....
158 2QYK ic50 = 3.3 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
159 3GWT ic50 = 7.94 pM 066 C27 H26 N4 O5 S Cc1cc(cc2c....
160 3WD9 ic50 = 8.3 nM QPC C24 H27 N5 O2 CC(C)(C)CN....
161 4KP6 ic50 = 0.87 nM 1S1 C12 H17 N9 CCC(CC)(C#....
162 4NW7 ic50 = 237 nM 2O5 C20 H17 Cl N4 O2 c1cc(cc(c1....
163 3FRG ic50 = 4 nM SK4 C18 H17 N3 O4 S COc1cccc(c....
164 1RO9 - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
165 1XOT ic50 = 3.8 uM VDN C23 H32 N6 O4 S CCCc1nc(c2....
166 1XLX ic50 = 0.025 uM CIO C20 H25 N O4 COc1ccc(cc....
167 3O57 ic50 = 79.4 pM ZG2 C29 H34 N6 O3 CCn1c2c(cn....
168 3HMV - HBT C17 H17 N3 O4 S C[C@H]1CCc....
169 1XLZ ic50 = 0.96 uM FIL C15 H20 N2 O4 C/C(=NOC(=....
170 1XN0 ic50 = 0.57 uM ROL C16 H21 N O3 COc1ccc(cc....
171 1TB5 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
172 3D3P ic50 = 3.1 nM 20A C21 H25 N5 O2 CCn1c2c(cn....
173 3W5E ic50 = 11 nM NVW C25 H28 N4 O3 S CC(C)(C)NC....
174 4MYQ ic50 = 32 nM 19T C19 H18 Cl N3 O2 S CCc1c(nc(n....
175 2QYL ic50 = 0.65 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
176 1XOS ic50 = 20 uM VIA C22 H30 N6 O4 S CCCc1c2c(n....
177 1XM6 ic50 = 0.42 uM 5RM C14 H19 N O4 CCCOc1cc(c....
178 1RO6 Ki ~ 375 nM ROL C16 H21 N O3 COc1ccc(cc....
179 1Y2H ic50 = 0.056 uM 6DE C14 H15 Cl N2 O2 CCOC(=O)c1....
180 1ROR - AMP C10 H14 N5 O7 P c1nc(c2c(n....
181 5UOY ic50 = 0.027 uM 8HM C24 H27 N5 O3 S COc1ccc(cc....
182 5B25 Kd = 0.058 nM 4QJ C29 H26 F N7 O CN1C(=O)c2....
183 5UP0 ic50 = 0.46 uM 8HP C18 H15 Cl N4 O S c1cc(ccc1C....
184 3G4G ic50 = 19 nM D71 C19 H13 N5 O4 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 788; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 788 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5U7D; Ligand: 19F; Similar sites found: 3
This union binding pocket(no: 1) in the query (biounit: 5u7d.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RV5 DXC 0.02894 0.41097 3.37079
2 5V4R MGT 0.009605 0.44351 6.17284
3 3KP6 SAL 0.03135 0.40423 7.94702
Pocket No.: 2; Query (leader) PDB : 5U7D; Ligand: 19F; Similar sites found: 7
This union binding pocket(no: 2) in the query (biounit: 5u7d.bio3) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Q8A HCS 0.04137 0.4026 2.31884
2 3W25 XYP XYP 0.02968 0.40067 2.38095
3 3IX9 MTX 0.02259 0.40299 3.15789
4 1GEG GLC 0.00256 0.47536 4.29688
5 5ICK FEZ 0.0101 0.40593 5.67686
6 4OPC PGT 0.0248 0.41316 6.37681
7 4OPC FDA 0.02928 0.40707 6.37681
Pocket No.: 3; Query (leader) PDB : 5U7D; Ligand: 19F; Similar sites found: 1
This union binding pocket(no: 3) in the query (biounit: 5u7d.bio2) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2FDW D3G 0.01634 0.41917 9.85507
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