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Receptor
PDB id Resolution Class Description Source Keywords
5B25 1.9 Å EC: 3.1.4.17 CRYSTAL STRUCTURE OF HUMAN PDE1B WITH INHIBITOR 3 HOMO SAPIENS HYDROLASE INHIBITOR HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF POTENT AND SELECTIVE INHIBITORS OF PHOSPHODIESTERASE 1 FOR THE TREATMENT OF COGNITIVE IMPAIRMENT ASSOCIATED WITH NEURODEGENERATIVE AND NEUROPSYCHIATRIC DISEASES J.MED.CHEM. V. 59 1149 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:604;
A:605;
B:605;
D:606;
C:606;
C:604;
C:605;
D:605;
D:604;
A:604;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN D:601;
A:601;
B:601;
C:601;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
MG B:602;
A:602;
C:602;
D:602;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
4QJ D:603;
C:603;
B:603;
A:603;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 0.058 nM
507.561 C29 H26 F N7 O CN1C(...
GOL D:607;
B:608;
C:608;
C:607;
B:606;
A:606;
A:607;
B:607;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5B25 1.9 Å EC: 3.1.4.17 CRYSTAL STRUCTURE OF HUMAN PDE1B WITH INHIBITOR 3 HOMO SAPIENS HYDROLASE INHIBITOR HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF POTENT AND SELECTIVE INHIBITORS OF PHOSPHODIESTERASE 1 FOR THE TREATMENT OF COGNITIVE IMPAIRMENT ASSOCIATED WITH NEURODEGENERATIVE AND NEUROPSYCHIATRIC DISEASES J.MED.CHEM. V. 59 1149 2016
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 5UOY ic50 = 0.027 uM 8HM C24 H27 N5 O3 S COc1ccc(cc....
2 5W6E ic50 = 21 nM 0NY C17 H21 N5 O2 Cc1cc([nH]....
3 5B25 Kd = 0.058 nM 4QJ C29 H26 F N7 O CN1C(=O)c2....
4 5UP0 ic50 = 0.46 uM 8HP C18 H15 Cl N4 O S c1cc(ccc1C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 5UOY ic50 = 0.027 uM 8HM C24 H27 N5 O3 S COc1ccc(cc....
2 5W6E ic50 = 21 nM 0NY C17 H21 N5 O2 Cc1cc([nH]....
3 5B25 Kd = 0.058 nM 4QJ C29 H26 F N7 O CN1C(=O)c2....
4 5UP0 ic50 = 0.46 uM 8HP C18 H15 Cl N4 O S c1cc(ccc1C....
50% Homology Family (205)
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 1TBB - ROL C16 H21 N O3 COc1ccc(cc....
25 4W1O - 3GJ C19 H17 Cl2 N3 O4 CCc1cc(on1....
26 5LBO - 6M5 C33 H40 N6 O4 COc1ccc(cc....
27 1ZKN - IBM C10 H14 N4 O2 CC(C)CN1c2....
28 3SL4 ic50 = 0.027 uM JN4 C21 H21 N3 O4 S C=CNC(=O)N....
29 1XOQ ic50 = 0.68 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
30 1Y2E ic50 = 0.16 uM 5DE C14 H17 N3 O2 CCOC(=O)c1....
31 1PTW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
32 5WQA ic50 = 0.011 uM J20 C36 H26 O5 COc1ccc(cc....
33 1Y2D ic50 = 2 uM 4DE C15 H18 N2 O3 CCOC(=O)c1....
34 6F8W ic50 = 23 uM D0E C22 H29 N3 O4 COc1ccc(cc....
35 1XON ic50 = 0.021 nM PIL C18 H18 Cl2 N2 O3 COc1ccc(cc....
36 1TB7 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
37 6FDC ic50 = 2.3 uM DD5 C22 H29 F2 N3 O4 c1cc(c(cc1....
38 1XOR ic50 = 0.39 uM ZAR C12 H10 F2 N2 O3 COc1cc(ccc....
39 3G4K ic50 = 288 nM ROL C16 H21 N O3 COc1ccc(cc....
40 1Y2C ic50 = 0.27 uM 3DE C14 H17 N2 O2 CCOC(=O)c1....
41 2FM0 ic50 = 0.4 nM M98 C23 H18 F8 N2 O4 S c1cc(c[n+]....
42 6F8T ic50 = 7 uM CZT C22 H34 N2 O5 C[C@@H]1CN....
43 1Y2K ic50 = 0.021 uM 7DE C14 H15 N3 O4 CCOC(=O)c1....
44 1XOM ic50 = 0.011 uM CIO C20 H25 N O4 COc1ccc(cc....
45 2PW3 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
46 1Q9M ic50 = 0.33 uM ROL C16 H21 N O3 COc1ccc(cc....
47 4WCU ic50 = 3 nM 3KQ C24 H22 Cl2 N2 O5 COc1ccc(c(....
48 6F8U ic50 = 0.8 uM CZQ C21 H28 F2 N2 O5 C[C@@H]1CN....
49 2FM5 ic50 = 43 nM M99 C23 H18 F8 N2 O4 S c1cc(c[n+]....
50 3G4I - D71 C19 H13 N5 O4 c1cc(cc(c1....
51 6F6U ic50 = 16 uM CV8 C21 H30 N2 O5 C[C@@H]1CN....
52 6F8V ic50 = 16 uM D0B C24 H33 N3 O4 C[C@@H]1CN....
53 3G4L ic50 = 5.8 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
54 4G2J ic50 = 14 nM 0WF C21 H25 N5 O2 C[C@H](C1=....
55 3K3H - BYE C15 H12 Cl F3 N4 O C[C@@H](CC....
56 3DY8 - IBM C10 H14 N4 O2 CC(C)CN1c2....
57 3DYN - PCG C10 H12 N5 O7 P c1nc2c(n1[....
58 3DYQ - PCG C10 H12 N5 O7 P c1nc2c(n1[....
59 3JSW ic50 = 66 nM JAR C20 H25 N5 O C[C@@H]1C[....
60 3DYS - IBM C10 H14 N4 O2 CC(C)CN1c2....
61 4E90 ic50 = 8 nM 7RG C20 H25 N7 O2 C[C@@H]1C[....
62 5U7K ic50 = 7.1 nM 7Y1 C20 H22 N6 O CCCOc1cncc....
63 6CYD ic50 = 2 nM FKG C16 H15 F3 N4 O2 CC1=Nc2c(c....
64 5TZA ic50 = 0.001 uM 7OG C22 H21 N5 O Cc1cc(n2c(....
65 6C7G ic50 = 0.00000001 M EOY C31 H34 Cl N5 O2 Cc1c2nnc(n....
66 5VP0 ic50 = 0.61 nM 9GJ C19 H18 F4 N4 O5 COC[C@H](c....
67 5U00 Kd = 0.002 uM 7OV C18 H15 F3 I N5 O Cc1cc(n2c(....
68 5U7I ic50 = 66.6 nM 7XS C20 H25 N5 O2 CC(C)Cc1c2....
69 5U7J ic50 = 389.6 nM 7XV C18 H22 N4 O2 CC(C)Cc1nn....
70 5XKM ic50 = 24 nM 87R C18 H17 F3 N4 O2 CC[C@H](c1....
71 6B98 Ki = 22.4 uM D07 C7 H8 Cl N5 CNc1c2cnn(....
72 6B96 Ki = 14.3 nM CZV C15 H11 Cl F3 N5 c1cc(ccc1C....
73 5U7D ic50 = 0.5 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
74 5TZX ic50 = 0.052 uM 7OY C18 H15 Cl F3 N5 O Cc1cc(n2c(....
75 6C7I ic50 = 0.00000001 M EP7 C22 H22 Cl N5 O2 Cc1c2nnc(n....
76 6CYB ic50 = 0.96 nM FKV C16 H12 F6 N4 O2 C[C@@H](c1....
77 6B97 Ki = 0.237 uM CZY C15 H13 Cl F3 N5 C[C@H](c1c....
78 5TZZ ic50 = 0.008 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
79 5VP1 ic50 = 51 nM 9GA C22 H22 F3 N7 O3 Cc1cn2c(c(....
80 4HTX ic50 = 4.7 nM 19F C27 H32 N4 O4 Cc1c2n(c(n....
81 6EZF - C6Z C11 H8 Cl2 N2 S c1cc(c(cc1....
82 5TZ3 ic50 = 0.14 uM 7OM C22 H22 N6 O Cc1cc(n2c(....
83 5TZH ic50 = 0.679 uM 7OP C18 H16 F3 N5 O Cc1cc(n2c(....
84 5TZC ic50 = 0.008 uM 7OJ C18 H15 Br F3 N5 O Cc1cc(n2c(....
85 3ITU ic50 = 40 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
86 6C7F ic50 = 0.00000001 M EOS C22 H22 Cl N5 O2 Cc1c2nnc(n....
87 6C7E ic50 = 0.00000001 M EOG C18 H14 Cl N5 O Cc1c2nnc(n....
88 6C7J ic50 = 0.00000001 M EPV C25 H28 Cl N5 O2 Cc1c2nnc(n....
89 4JIB ic50 = 45 nM 1L6 C23 H28 N6 O2 CCC(C)(C)c....
90 5U7L ic50 = 4.9 nM 7Y4 C24 H30 N8 CCc1ccc(cc....
91 4D09 ic50 = 1.7 nM 788 C24 H19 N5 O Cc1c2nnc(n....
92 6C7D ic50 = 0.00000001 M EOJ C27 H26 Cl N5 O Cc1c2nnc(n....
93 5TZW ic50 = 0.987 uM 7P4 C18 H15 F4 N5 O Cc1cc(n2c(....
94 6CYC ic50 = 14 nM FKJ C15 H13 F3 N4 O3 C[C@@H](c1....
95 4D08 ic50 = 10 nM Q2T C24 H28 N6 O2 CCCCOc1cc(....
96 5I2R ic50 = 0.019 uM 67A C20 H13 F3 N4 O2 c1ccc(cc1)....
97 4FCB ic50 = 2.9 nM 0T7 C25 H24 N4 O CCCc1nc(c2....
98 4LM3 Ki = 1200 uM 9ZE C10 H10 O3 CC(=O)c1cc....
99 5C29 Ki = 880 nM 4XY C11 H16 Cl N3 CCCNc1c(c(....
100 4MSC Ki = 1.1 uM 2ZT C19 H14 N2 O c1ccc2c(c1....
101 2OUQ - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
102 4MRW Ki = 500 uM MRW C9 H6 Cl N O c1cc2c(ccn....
103 5C2E Ki = 590 nM 4Y1 C18 H20 Cl N5 O S Cc1c(nc(nc....
104 4LKQ Ki = 450 uM 1XM C5 H5 N5 S c1c2c([nH]....
105 3LXG ic50 = 7.28 nM Z73 C15 H18 N4 O CCCc1nc(c2....
106 5AXP ic50 = 0.94 nM 4LK C23 H18 F N5 O4 COC1=CN(N=....
107 4ZO5 Ki = 0.15 nM 4Q0 C28 H25 N3 O5 CC(C)Oc1cc....
108 5C1W Ki = 8.7 uM 4XS C8 H8 Cl2 N2 Cc1c(nc(nc....
109 3UI7 Ki = 1 nM C1L C18 H22 N4 O2 Cc1cc(cc2c....
110 2OUY - CMP C10 H12 N5 O6 P c1nc(c2c(n....
111 3SNL ic50 = 0.7 nM 548 C19 H14 Cl F3 N4 Cc1cnccc1c....
112 4LM4 Ki = 910 uM JPZ C8 H6 N2 O c1ccc2c(c1....
113 2OUN - AMP C10 H14 N5 O7 P c1nc(c2c(n....
114 5EDI ic50 = 0.3 nM 5M9 C17 H22 Cl N7 Cc1cc(c(n2....
115 2OUR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
116 2Y0J ic50 = 12 nM AXC C18 H14 N6 S Cc1nc2c3cc....
117 4FCD ic50 = 0.28 nM 0T6 C18 H15 Cl N4 O2 Cc1c2nnc3c....
118 5B4L ic50 = 0.76 nM 6DW C28 H27 N7 O2 c1ccc(cc1)....
119 5C2H Ki = 0.0082 nM 4XU C23 H24 Cl N5 O S Cc1c(nc(nc....
120 4YS7 ic50 = 0.001 uM 4GK C20 H19 N7 Cc1cnc(c2n....
121 5EDH - 5MF C17 H24 N8 CCc1cnc(n2....
122 4PHW ic50 = 0.1 nM 2W1 C24 H21 N3 O3 c1ccc2c(c1....
123 4BBX ic50 = 60 nM LKF C18 H24 N6 O2 Cc1c(n2ccn....
124 5DH5 Ki = 0.23 nM 5AY C20 H21 N7 O Cn1cc(cn1)....
125 4P1R ic50 = 4.1 nM 2KR C19 H17 N5 O Cc1ccc(nc1....
126 4LLP Ki = 450 uM 4ZE C7 H9 N O Cc1cc(ccc1....
127 5UWF ic50 = 0.059 uM 8Q7 C22 H19 F2 N5 O3 S COc1ccc(cc....
128 4MSH Ki = 210 uM 2D0 C7 H5 Cl N2 S c1cc2c(c(c....
129 5AXQ ic50 = 0.08 uM 4LP C28 H26 F N5 O3 CC1(c2c(cc....
130 4LM2 Ki = 940 uM 8ZE C9 H10 O3 c1cc2c(cc1....
131 4YQH ic50 = 0.009 uM 4F7 C19 H16 N4 c1ccc(cc1)....
132 5C2A Ki = 4.8 nM 4Y2 C14 H17 Cl N4 S Cc1c(nc(nc....
133 4DDL ic50 = 4.9 nM 0JQ C24 H30 N4 O3 Cc1cc(cnc1....
134 4P0N ic50 = 3.4 nM 1IR C18 H17 N5 O S COc1nc2ccc....
135 5EDG - 5MG C20 H12 Cl F3 N4 O2 c1ccc(cc1)....
136 4LLX Ki = 1300 uM 5ZE C6 H9 N3 Cc1cc(nc(n....
137 5C28 Ki = 2.2 uM 4XV C8 H10 Cl N3 Cc1c(nc(nc....
138 2OUU - 35G C10 H12 N5 O7 P c1nc2c(n1[....
139 4MVH ic50 = 4.5 nM 2F5 C22 H19 N5 O3 c1ccc2c(c1....
140 4HEU ic50 = 0.097 nM 15J C24 H25 N5 O2 c1ccc2c(c1....
141 4LLJ Ki = 380 uM 1XN C8 H9 N3 c1ccc2c(c1....
142 3SNI ic50 = 11 nM 546 C18 H17 N5 O Cc1ccncc1c....
143 4HF4 ic50 = 2.4 nM 15H C24 H25 N5 O2 S C[C@@H](C1....
144 3SN7 ic50 = 0.7 nM 540 C19 H17 F N4 O Cc1cnccc1c....
145 4AEL ic50 = 12 nM 4HN C23 H17 N3 O2 CCOc1ccccc....
146 4LLK Ki = 990 uM MEW C9 H8 N2 O CC1=Nc2ccc....
147 4MSA Ki = 500 uM 2ZM C7 H5 N3 O2 c1cc2c(cc1....
148 4MS0 Ki = 410 uM 2ZX C4 H5 Cl N4 c1c(nc(nc1....
149 4LM0 Ki = 560 uM 5NI C7 H5 N3 O2 c1cc2c(cc1....
150 4DFF Ki = 35 nM 0JP C16 H15 N3 O2 S COc1cc2c(c....
151 3WI2 ic50 = 601 nM P98 C26 H23 N3 O CC(C)c1nc2....
152 4MRZ Ki = 300 uM 2ZV C6 H7 N3 O2 Cc1ccnc(c1....
153 4LM1 Ki = 590 uM 7ZE C9 H6 N2 O2 c1cc2c(ccc....
154 5DH4 Ki = 58 nM 5AV C12 H12 Cl N5 S Cc1c(sc(n1....
155 5XUJ - 8G6 C13 H10 Cl N3 Cc1cc2nccc....
156 3UUO Ki = 11 nM 0CV C17 H21 N5 O Cc1cc(cc2c....
157 4MSN Ki = 94 uM 2ZQ C9 H6 N2 O2 c1cc2cccnc....
158 4XY2 ic50 = 8 nM 490 C25 H23 N5 O2 Cn1cc(c(n1....
159 5LAQ Ki = 0.63 nM 6M5 C33 H40 N6 O4 COc1ccc(cc....
160 3SHZ ic50 = 35.9 nM 5CO C20 H27 Cl N4 O4 S CCCOc1ccc(....
161 4G2W ic50 > 1000 nM NI0 C22 H32 N4 O4 S CCCOc1ccc(....
162 3QI4 ic50 = 117.2 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
163 4QGE ic50 = 0.6 nM 35O C20 H24 N6 O3 C[C@H](C(=....
164 3QI3 - PDB C15 H12 Cl F3 N4 O C[C@H](CC1....
165 4Y86 ic50 = 58 nM 49E C18 H20 Cl N5 O CC(c1ccc(c....
166 3ECN ic50 = 700 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
167 3HQW ic50 = 51 nM PF4 C21 H18 N2 O2 S COc1ccc(cc....
168 3QPO ic50 = 247 nM PFR C27 H28 N4 O2 COc1cc2c(c....
169 2OVV Kd = 12 nM PFH C24 H23 N3 O3 COc1cc2c(c....
170 3HR1 ic50 = 0.37 nM PF9 C25 H20 N4 O Cn1cc(c(n1....
171 3QPN ic50 = 17 nM PFK C20 H17 N3 O2 COc1cc2cnc....
172 3HQZ ic50 = 0.42 nM PF8 C24 H18 N4 O c1ccc2c(c1....
173 2O8H Ki = 25 nM 227 C24 H29 N5 O4 S CN1CCN(CC1....
174 3HQY ic50 = 11.5 nM PF6 C25 H20 N4 O c1ccc2c(c1....
175 2OVY Ki = 4 nM PFJ C22 H21 N5 O3 COc1cc2c(c....
176 3QPP ic50 = 12 nM PFW C31 H30 N4 O2 COc1cc2c(c....
177 2QYK ic50 = 3.3 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
178 3GWT ic50 = 7.94 pM 066 C27 H26 N4 O5 S Cc1cc(cc2c....
179 3WD9 ic50 = 8.3 nM QPC C24 H27 N5 O2 CC(C)(C)CN....
180 4KP6 ic50 = 0.87 nM 1S1 C12 H17 N9 CCC(CC)(C#....
181 4NW7 ic50 = 237 nM 2O5 C20 H17 Cl N4 O2 c1cc(cc(c1....
182 3FRG ic50 = 4 nM SK4 C18 H17 N3 O4 S COc1cccc(c....
183 1RO9 - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
184 1XOT ic50 = 3.8 uM VDN C23 H32 N6 O4 S CCCc1nc(c2....
185 1XLX ic50 = 0.025 uM CIO C20 H25 N O4 COc1ccc(cc....
186 3O57 ic50 = 79.4 pM ZG2 C29 H34 N6 O3 CCn1c2c(cn....
187 3HMV - HBT C17 H17 N3 O4 S C[C@H]1CCc....
188 3O56 ic50 = 794 pM ZG1 C21 H27 N7 O3 CCn1c2c(cn....
189 1XLZ ic50 = 0.96 uM FIL C15 H20 N2 O4 C/C(=NOC(=....
190 1XN0 ic50 = 0.57 uM ROL C16 H21 N O3 COc1ccc(cc....
191 1TB5 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
192 3D3P ic50 = 3.1 nM 20A C21 H25 N5 O2 CCn1c2c(cn....
193 3W5E ic50 = 11 nM NVW C25 H28 N4 O3 S CC(C)(C)NC....
194 4MYQ ic50 = 32 nM 19T C19 H18 Cl N3 O2 S CCc1c(nc(n....
195 2QYL ic50 = 0.65 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
196 1XOS ic50 = 20 uM VIA C22 H30 N6 O4 S CCCc1c2c(n....
197 1XM6 ic50 = 0.42 uM 5RM C14 H19 N O4 CCCOc1cc(c....
198 1RO6 Ki ~ 375 nM ROL C16 H21 N O3 COc1ccc(cc....
199 1Y2H ic50 = 0.056 uM 6DE C14 H15 Cl N2 O2 CCOC(=O)c1....
200 1ROR - AMP C10 H14 N5 O7 P c1nc(c2c(n....
201 5UOY ic50 = 0.027 uM 8HM C24 H27 N5 O3 S COc1ccc(cc....
202 5W6E ic50 = 21 nM 0NY C17 H21 N5 O2 Cc1cc([nH]....
203 5B25 Kd = 0.058 nM 4QJ C29 H26 F N7 O CN1C(=O)c2....
204 5UP0 ic50 = 0.46 uM 8HP C18 H15 Cl N4 O S c1cc(ccc1C....
205 3G4G ic50 = 19 nM D71 C19 H13 N5 O4 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4QJ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4QJ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5B25; Ligand: 4QJ; Similar sites found with APoc: 146
This union binding pocket(no: 1) in the query (biounit: 5b25.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1HBK MYR None
2 5ET3 60C None
3 3RV5 DXC None
4 4WG0 CHD None
5 5N8V KZZ None
6 4CQK PIO None
7 2CIX CEJ 1.33779
8 5V3Y 5V8 1.3986
9 2Z48 NGA 1.47929
10 4XCP PLM 1.76471
11 5EE7 5MV 1.77515
12 2Q2Y ADP 1.77515
13 2Q2Y MKR 1.77515
14 5EY0 GTP 1.82482
15 3ROE THM 1.88679
16 2BCG GER 2.07101
17 6BMS POV 2.07101
18 5HSS 650 2.07101
19 5OKL PAM 2.07101
20 6B04 C6J 2.07101
21 2YJD YJD 2.08333
22 2ALG DAO 2.17391
23 6BR9 6OU 2.36686
24 2UW1 GVM 2.36686
25 2BHW NEX 2.58621
26 2BHW XAT 2.58621
27 6DIO CIT 2.66272
28 3SQP 3J8 2.66272
29 4N6H EJ4 2.66272
30 4WGF HX2 2.92683
31 3TDC 0EU 2.95858
32 1J78 VDY 2.95858
33 1J78 OLA 2.95858
34 6FX0 E9T 2.95858
35 4UCC ZKW 3.00429
36 5I8F ML1 3.0303
37 5UC4 83S 3.18182
38 1K7T NAG GAL 3.22581
39 3X01 AMP 3.25444
40 5TVI O8N 3.26087
41 2LBD REA 3.37079
42 2OZ5 7XY 3.37838
43 5OSW DIU 3.5503
44 1YTV MAL 3.57143
45 1RTW MP5 3.63636
46 2GWH PCI 3.69128
47 2XMY CDK 3.69128
48 6BMM OLB 3.75427
49 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 3.76569
50 1R6N 434 3.79147
51 1FCZ 156 3.82979
52 1TV5 N8E 3.84615
53 2HZL PYR 3.84615
54 2AY3 MPP 3.84615
55 1NF8 BOG 3.86473
56 2WDQ CBE 3.87597
57 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 3.92157
58 3KP6 SAL 3.97351
59 5C1M OLC 4
60 3W5N RAM 4.14201
61 3JQ8 DX3 4.16667
62 4CM4 4NR 4.16667
63 5NTP 98E 4.20168
64 5B4B LP5 4.43548
65 2CB8 MYA 4.5977
66 3QPB URA 4.60993
67 4V1F BQ1 4.65116
68 1OW4 2AN 4.65116
69 3GL0 HXX 4.73373
70 3NB0 G6P 4.73373
71 5OCA 9QZ 4.7619
72 5EEH P9P 4.78723
73 4JZX 476 5.02959
74 6BR8 6OU 5.15873
75 6BR8 PGV 5.15873
76 5LX9 OLB 5.21173
77 1YC4 43P 5.30303
78 2X1L MET 5.32544
79 1N8V BDD 5.35714
80 4YMU ARG 5.41667
81 1M2Z BOG 5.44747
82 1DTL BEP 5.59006
83 4IV9 TSR 5.6213
84 4F06 PHB 5.91716
85 3ER9 3AT 5.91716
86 5AZC PGT 6
87 5NM7 GLY 6.01504
88 2HFK E4H 6.26959
89 1XAP TTB 6.36704
90 4O4Z N2O 6.49351
91 3B99 U51 6.50888
92 5KAU RHQ 6.66667
93 3NJQ NJQ 6.73575
94 2V57 PRL 6.84211
95 5WGD EST 6.89655
96 5WGQ EST 6.89655
97 5DXE EST 6.89655
98 5YX4 HCC 6.89655
99 5M37 9SZ 6.95652
100 5HYR EST 6.97674
101 3FAL LO2 7.02479
102 4MGA 27L 7.05882
103 4TUZ 36J 7.05882
104 4MG8 27J 7.05882
105 4MGD 27N 7.05882
106 4MG7 27H 7.05882
107 4MGB XDH 7.05882
108 2BJ4 OHT 7.14286
109 5AAV GW5 7.14286
110 4TV1 36M 7.17131
111 3UUD EST 7.17131
112 2QE4 JJ3 7.25806
113 1ZEI CRS 7.54717
114 5V4R MGT 7.69231
115 5NNT DPV 8.10811
116 2BD0 BIO 8.19672
117 1RV1 IMZ 8.23529
118 5XJ7 87O 8.45771
119 1MID LAP 8.79121
120 5CXI 5TW 9.35961
121 2YLD CMO 9.44882
122 5W7B MYR 9.76331
123 2WOR 2AN 10
124 4IBF 1D5 10.0775
125 5WL1 D3D 10.101
126 5CHR 4NC 10.219
127 4DDY DN6 11.0266
128 1GJW GLC 11.5385
129 5OM2 DXT 12.5
130 1T0S BML 13.3333
131 6D28 NEC 14.2857
132 5Y02 HBX 14.9533
133 6BVK EAV 15.5689
134 6BVM EBV 15.5689
135 3KO0 TFP 21.7822
136 2Y69 CHD 22.093
137 3KPE TM3 25.4902
138 4RJD TFP 25.7576
139 5ZCO CHD 26.087
140 5Z84 CHD 26.087
141 5W97 CHD 26.087
142 4OGQ 7PH 32.4324
143 4OGQ UMQ 32.4324
144 5EDE 5M6 37.7778
145 3BJC WAN 43.787
146 5G57 6M5 47.929
Pocket No.: 2; Query (leader) PDB : 5B25; Ligand: 4QJ; Similar sites found with APoc: 66
This union binding pocket(no: 2) in the query (biounit: 5b25.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1L0I PSR None
2 3VVY ET 1.54639
3 3WXL ADP 1.77515
4 5U97 PIT 1.77515
5 3G9E RO7 1.84502
6 1DB1 VDX 1.9305
7 3D9F FAD 2.07101
8 3D9F N6C 2.07101
9 1T27 PCW 2.21402
10 5DEY 59T 2.3569
11 6A0S NDP 2.40964
12 3KMZ EQO 2.63158
13 5OLZ T4E 2.66272
14 4URX FK1 2.7027
15 1XZ3 ICF 2.87356
16 1GNI OLA 3.25444
17 5TVI MYR 3.26087
18 6CB2 OLC 3.41297
19 1SR7 MOF 3.4749
20 1YMT DR9 3.65854
21 4G31 0WH 3.67893
22 4MNS 2AX 3.77358
23 5VGS 9A7 3.82166
24 1YOK P6L 3.84615
25 5N26 CPT 3.84615
26 3OV6 MK0 3.84615
27 6B9T 2HE 3.84615
28 4M51 BEZ 4.14201
29 5IXK 6EW 4.38596
30 5DRB 5FJ 4.46735
31 4Y9J UCC 4.73373
32 3WYJ H78 4.74308
33 2E2R 2OH 4.91803
34 2R40 EPH 4.94297
35 1YUC EPH 5.09804
36 2E3N 6CM 5.09804
37 3RWP ABQ 5.14469
38 2W5F XYP XYP XYP 5.6213
39 1JGS SAL 5.7971
40 4H6U ACO 6
41 4ZVV NAD 6.0241
42 4ZVV GN0 6.0241
43 6GMN F4E 6.17284
44 1XVB BHL 6.21302
45 3GZ9 D32 6.69145
46 3G08 FEE 7.07071
47 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 7.07071
48 1FM9 570 7.14286
49 1U9L ASN ARG PRO ILE LEU SER LEU 7.14286
50 6C0B PAM 7.69231
51 1QNF HDF 7.98817
52 3E8T UQ8 8.18182
53 3QUZ QUV 9.12863
54 6MVU K4V 9.76331
55 4WO4 JLS 10
56 5WL1 CUY 10.101
57 3HUJ AGH 10.101
58 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 10.101
59 2AX9 BHM 10.9375
60 3L9R L9R 12.2449
61 3L9R L9Q 12.2449
62 5J6A P46 15.3846
63 5MT9 SRO 19.0476
64 5MT9 ARG 19.0476
65 3VRV YSD 46.1538
66 4POJ 2VP 46.1538
Pocket No.: 3; Query (leader) PDB : 5B25; Ligand: 4QJ; Similar sites found with APoc: 30
This union binding pocket(no: 3) in the query (biounit: 5b25.bio4) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5E7V M7E 1.66667
2 2P4Y C03 1.80505
3 1V0L XIF XYP 1.91693
4 1FH8 XYP XIF 1.92308
5 2I0G I0G 1.94553
6 5IH1 6BQ 1.98676
7 5IH1 GDP 1.98676
8 2WPF WPF 2.07101
9 3MBG FAD 2.8777
10 3LN0 52B 3.25444
11 1VBR XYS XYP 3.35366
12 3OKI OKI 3.43348
13 3VC1 SAH 3.52564
14 3VC1 GST 3.52564
15 5VGS 9A4 3.82166
16 5NTW 98N 3.89105
17 5L7G 6QE 3.93443
18 5HCV 60R 4.66926
19 4X7Y SAH 4.74453
20 5K52 OCD 4.90566
21 4PGK Y69 4.91803
22 1US2 XYP XYP XYP XYP 5.32544
23 6B21 C9V 5.6213
24 4XOQ F42 5.7971
25 1RDT 570 7.02479
26 3GYT DL4 7.37705
27 1H9G COA MYR 8.23045
28 1K7L 544 8.33333
29 3KDU NKS 8.66426
30 5LGA 6VH 46.1538
Pocket No.: 4; Query (leader) PDB : 5B25; Ligand: 4QJ; Similar sites found with APoc: 7
This union binding pocket(no: 4) in the query (biounit: 5b25.bio3) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3E85 BSU None
2 4E2J MOF 2.8
3 3GN8 DEX 2.81124
4 1G2N EPH 4.92424
5 5D4Y BXP 5.32544
6 3L0E G58 7.11462
7 3V49 PK0 10.5263
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