Receptor
PDB id Resolution Class Description Source Keywords
3G3N 2.4 Å EC: 3.1.4.17 PDE7A CATALYTIC DOMAIN IN COMPLEX WITH 3-(2,6- DIFLUOROPHENYL)-2-(METHYLTHIO)QUINAZOLIN-4(3H)-ONE HOMO SAPIENS PDE7 CRYSTAL INHIBITOR COMPLEX ALTERNATIVE SPLICING CAMP HYDROLASE PHOSPHOPROTEIN
Ref.: SYNTHESIS, STRUCTURAL ANALYSIS, AND BIOLOGICAL EVALUATION OF THIOXOQUINAZOLINE DERIVATIVES AS PHOSPHODIESTERASE 7 INHIBITORS CHEMMEDCHEM V. 4 866 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:2;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
TC8 A:3;
 Valid;
 none;
 ic50 = 0.51 uM
304.315 C15 H10 F2 N2 O S CSC1=...
ZN A:1;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3G3N 2.4 Å EC: 3.1.4.17 PDE7A CATALYTIC DOMAIN IN COMPLEX WITH 3-(2,6- DIFLUOROPHENYL)-2-(METHYLTHIO)QUINAZOLIN-4(3H)-ONE HOMO SAPIENS PDE7 CRYSTAL INHIBITOR COMPLEX ALTERNATIVE SPLICING CAMP HYDROLASE PHOSPHOPROTEIN
Ref.: SYNTHESIS, STRUCTURAL ANALYSIS, AND BIOLOGICAL EVALUATION OF THIOXOQUINAZOLINE DERIVATIVES AS PHOSPHODIESTERASE 7 INHIBITORS CHEMMEDCHEM V. 4 866 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 3G3N ic50 = 0.51 uM TC8 C15 H10 F2 N2 O S CSC1=Nc2cc....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3G3N ic50 = 0.51 uM TC8 C15 H10 F2 N2 O S CSC1=Nc2cc....
2 4Y2B ic50 = 4.4 nM EPK C16 H18 N4 O S CCN1C(=O)c....
3 1ZKL ic50 = 8.1 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
4 4PM0 ic50 = 45 nM 32V C15 H17 N3 O S CCN1C(=O)c....
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: TC8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 TC8 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3G3N; Ligand: TC8; Similar sites found: 22
This union binding pocket(no: 1) in the query (biounit: 3g3n.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MNS 2AX 0.02901 0.42767 None
2 4EKQ NPO 0.01187 0.41592 1.60428
3 5LUN ARG 0.02918 0.40636 2.51572
4 5LUN OGA 0.02918 0.40636 2.51572
5 5NTW 98N 0.0367 0.40631 2.72374
6 2FGL XYS XYS XYS 0.005039 0.43153 2.83019
7 3CIF G3H 0.03834 0.40518 2.83019
8 1FH8 XYP XIF 0.002661 0.43996 4.48718
9 2F2L MLD 0.01304 0.43485 4.79042
10 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 0.03462 0.41359 5.05051
11 4BPS 3EB 0.009602 0.41202 5.34591
12 5D4Y BXP 0.002814 0.40054 6.60377
13 2WZE XYP XYP XYP 0.006381 0.41494 7.2327
14 4M8E 29V 0.01567 0.41812 7.35931
15 2RH1 CAU 0.02138 0.40013 7.54717
16 3ET3 ET1 0.02541 0.41189 7.87671
17 2YAJ 4HP 0.01485 0.40979 8.13953
18 2XMY CDK 0.017 0.43942 8.38926
19 3WCA FPS 0.01957 0.41819 8.49057
20 3QV1 NAD 0.0263 0.40693 19.5122
21 5EDE 5M6 0.00005263 0.53248 42.5397
22 3BJC WAN 0.0003768 0.47401 48.4277
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