-->
Receptor
PDB id Resolution Class Description Source Keywords
5V1B 2.49 Å NON-ENZYME: OTHER STRUCTURE OF PHD1 IN COMPLEX WITH 1,2,4-TRIAZOLO-[1,5-A]PYRI HOMO SAPIENS HIF PROLYLHYDROXYLASE DOMAIN-1 INHIBITOR MOMODENTATE BINDIOXIDOREDUCTASE-INHIBITOR COMPLEX
Ref.: 1,2,4-TRIAZOLO-[1,5-A]PYRIDINE HIF PROLYLHYDROXYLAS DOMAIN-1 (PHD-1) INHIBITORS WITH A NOVEL MONODENTAT INTERACTION. J. MED. CHEM. V. 60 5663 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:501;
A:502;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
8UY A:504;
Valid;
none;
ic50 = 0.034 uM
220.229 C13 H8 N4 c1cc(...
FE A:503;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5V1B 2.49 Å NON-ENZYME: OTHER STRUCTURE OF PHD1 IN COMPLEX WITH 1,2,4-TRIAZOLO-[1,5-A]PYRI HOMO SAPIENS HIF PROLYLHYDROXYLASE DOMAIN-1 INHIBITOR MOMODENTATE BINDIOXIDOREDUCTASE-INHIBITOR COMPLEX
Ref.: 1,2,4-TRIAZOLO-[1,5-A]PYRIDINE HIF PROLYLHYDROXYLAS DOMAIN-1 (PHD-1) INHIBITORS WITH A NOVEL MONODENTAT INTERACTION. J. MED. CHEM. V. 60 5663 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5V1B ic50 = 0.034 uM 8UY C13 H8 N4 c1cc(n2c(c....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4JZR ic50 = 15.8 nM 4JR C25 H28 N4 O Cn1ccnc1CN....
2 4BQW - QNM C13 H12 N2 O5 CN1c2ccccc....
3 5LBC - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
4 4BQX - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
5 2Y34 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
6 5L9R - OGA C4 H5 N O5 C(C(=O)O)N....
7 5LBF - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
8 4BQY - FNT C13 H11 Cl N2 O4 C[C@@H](C(....
9 5OX5 ic50 = 2.6 uM B2E C9 H11 N3 O6 CN1C(=C(C(....
10 5OX6 ic50 = 0.007 uM A1Z C14 H11 Cl N2 O4 c1cc(cc(c1....
11 5LAT - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
12 5V18 - 8UY C13 H8 N4 c1cc(n2c(c....
13 2G1M - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
14 2Y33 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
15 5LB6 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
16 2G19 - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
17 5LBE - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
18 4UWD - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
19 5LBB - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
20 5V1B ic50 = 0.034 uM 8UY C13 H8 N4 c1cc(n2c(c....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4JZR ic50 = 15.8 nM 4JR C25 H28 N4 O Cn1ccnc1CN....
2 4BQW - QNM C13 H12 N2 O5 CN1c2ccccc....
3 5LBC - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
4 4BQX - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
5 2Y34 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
6 5L9R - OGA C4 H5 N O5 C(C(=O)O)N....
7 5LBF - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
8 4BQY - FNT C13 H11 Cl N2 O4 C[C@@H](C(....
9 5OX5 ic50 = 2.6 uM B2E C9 H11 N3 O6 CN1C(=C(C(....
10 5OX6 ic50 = 0.007 uM A1Z C14 H11 Cl N2 O4 c1cc(cc(c1....
11 5LAT - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
12 5V18 - 8UY C13 H8 N4 c1cc(n2c(c....
13 2G1M - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
14 2Y33 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
15 5LB6 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
16 2G19 - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
17 5LBE - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
18 4UWD - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
19 5LBB - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
20 5V1B ic50 = 0.034 uM 8UY C13 H8 N4 c1cc(n2c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8UY; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 8UY 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5V1B; Ligand: 8UY; Similar sites found with APoc: 195
This union binding pocket(no: 1) in the query (biounit: 5v1b.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZMF CMP None
2 5D48 L96 None
3 4BCS BTN None
4 5HV0 AKG 1.38249
5 4NAO AKG 1.66667
6 4IE6 UN9 1.66667
7 4M26 AKG 1.66667
8 4M26 ZZU 1.66667
9 4M26 SIN 1.66667
10 2OFV 242 1.66667
11 4S28 AIR 1.66667
12 4S28 SAH 1.66667
13 1JJE BYS 1.8018
14 4UF0 MMK 2.08333
15 3VSS FRU 2.08333
16 3AVR OGA 2.08333
17 4QMN DB8 2.08333
18 1D6H COA 2.08333
19 6FUL E7Z 2.08333
20 1GEG NAD 2.08333
21 4NFN 2KC 2.08333
22 3A28 NAD 2.08333
23 4D4U FUC 2.08333
24 3T50 FMN 2.34375
25 5UWA 8ND 2.46305
26 3PUR 2HG 2.5
27 3N9O OGA 2.5
28 5FP3 3JI 2.5
29 6F6D AKG 2.5
30 6EXF LYS 2.5
31 4USF 6UI 2.5
32 2HK5 1BM 2.5
33 3WMX NAD 2.5
34 1LVG 5GP 2.52525
35 2GQR ADP 2.53165
36 2X34 UQ8 2.76243
37 4QXB OGA 2.91667
38 5YBL AKG 2.91667
39 3TTI KBI 2.91667
40 3MI3 LYS 2.91667
41 5LY2 OGA 2.91667
42 4FG8 ATP 2.91667
43 4ASE AV9 2.91667
44 3VHE 42Q 2.91667
45 4QAC KK3 3.22581
46 1UNB AKG 3.33333
47 1UNB PN1 3.33333
48 4BG1 OGA 3.33333
49 4BG1 IVL 3.33333
50 4NPL AKG 3.33333
51 4XDA RIB 3.33333
52 4XDA ADP 3.33333
53 5XIJ 873 3.33333
54 5XIJ ANP 3.33333
55 4Y3O OGA 3.33333
56 4CCK OGA 3.33333
57 1O5R FR9 3.33333
58 3BXO UPP 3.34728
59 1IIU RTL 3.44828
60 2JIG PD2 3.57143
61 4OCT AKG 3.6036
62 1MH5 HAL 3.65297
63 5ZM4 AKG 3.75
64 5ZM4 9FU 3.75
65 4XV1 904 3.75
66 5A3T MMK 3.75
67 5IVE 6E8 3.75
68 4CQE CQE 3.75
69 4WUP 3UF 3.75
70 1ZHX HC3 3.75
71 2HZY DHJ 3.75
72 2F3R G5P 3.86473
73 5JSP DQY 3.9801
74 3EXS 5RP 4.0724
75 2OG7 SIN 4.16667
76 1OS7 AKG 4.16667
77 1OS7 TAU 4.16667
78 1GP6 QUE 4.16667
79 1GP6 DH2 4.16667
80 1GP6 SIN 4.16667
81 2RDQ AKG 4.16667
82 5TUF TDC 4.16667
83 5TUF FAD 4.16667
84 6F4T OGA 4.16667
85 4O9S 2RY 4.18605
86 5XEG AKG 4.329
87 3SAO DBH 4.375
88 2A1X AKG 4.58333
89 4KBA 1QM 4.58333
90 4NV7 COA 4.58333
91 5MU6 KFK 4.58333
92 5MU6 MYA 4.58333
93 5W4W 9WG 4.58333
94 6CC0 EWM 4.64135
95 5ML3 DL3 4.69799
96 2AG4 OLA 4.87805
97 1ERB ETR 4.91803
98 5NKB 8ZT 5
99 2YKL NLD 5.09259
100 6GNO XDI 5.18518
101 1MJJ HAL 5.28634
102 2WBP ZZU 5.30726
103 2WBP SIN 5.30726
104 4XCB HY0 5.41667
105 4XCB AKG 5.41667
106 3DZ6 M8E 5.41667
107 5L2R MLA 5.41667
108 2PNC CLU 5.41667
109 2H8H H8H 5.41667
110 6GQM F8H 5.41667
111 1KGI T4A 5.51181
112 4R38 RBF 5.71429
113 5NCJ SIN 5.83333
114 2XUM OGA 5.83333
115 5NCJ HL5 5.83333
116 4B7E OGA 5.83333
117 3P3N AKG 5.83333
118 2DQU CPD 5.93607
119 2ARC ARA 6.09756
120 4IEN GDP 6.13497
121 3KV4 OGA 6.25
122 5JWP AKG 6.25
123 3EM0 CHD 6.52174
124 1DRY AAG 6.66667
125 1DRY AKG 6.66667
126 5C3R HMU 6.66667
127 5C3R AKG 6.66667
128 3RE4 TO1 6.66667
129 5HES 032 6.66667
130 1ZTH ADP 6.66667
131 4R3U 3KK 6.66667
132 1ZP9 ATP 6.66667
133 1TQP ATP 6.66667
134 2P7Q GG6 6.76692
135 4RFR RHN 6.89655
136 4EU7 COA 7.08333
137 4WUJ FMN 7.48299
138 6EOZ 58K 7.5
139 6EOZ AKG 7.5
140 2IUW AKG 7.5
141 2GVJ DGB 7.5
142 1Q0H NDP 7.5
143 1Q0H FOM 7.5
144 1ODM ASV 7.5
145 2HFN FMN 7.84314
146 5O9W AKG 7.91667
147 4B0T ADP 7.91667
148 6ALW BMJ 7.91667
149 6ALW BNV 7.91667
150 4GIM PSU 7.91667
151 4GCZ FMN 7.91667
152 6GBV FMN 8.21918
153 1OIJ AKG 8.33333
154 1OIK C26 8.33333
155 1OIK AKG 8.33333
156 4LOO SB4 8.33333
157 1OFZ FUL 8.33333
158 6GWR FEW 8.33333
159 4QM9 CYS 8.67052
160 3VRY B43 9.16667
161 1NX4 AKG 9.58333
162 6FXR AKG 9.58333
163 4OJ8 2TQ 9.58333
164 1F9V ADP 9.58333
165 4OJ8 AKG 9.58333
166 5KJW 53C 9.58333
167 2QL9 CIT 10.3093
168 4OH4 ANP 10.4167
169 5K21 6QF 10.6383
170 2FCU AKG 10.8333
171 3GC8 B45 10.8333
172 1GT4 UNA 11.9497
173 2Y6O 1N1 12.5
174 5E2N V14 12.9167
175 1X0P FAD 13.986
176 4P7X YCP 14.1667
177 4P7X AKG 14.1667
178 3RZ3 U94 14.2077
179 4WVO 3UZ 14.3646
180 6C6O ENG 14.5833
181 5RHN 8BR 16.5217
182 5C5T AKG 16.6667
183 5KO1 6UY 16.6667
184 3CBC DBS 16.6667
185 4CCN OGA 17.1429
186 4U0I 0LI 17.5
187 3FW4 CAQ 18.5393
188 6F6J CUW 19.8324
189 6F6J SIN 19.8324
190 4BX7 B4F 20.3125
191 2F01 BTQ 20.4724
192 2F01 BTN 20.4724
193 3N9P OGA 21.875
194 3N9Q OGA 35.2941
195 4BXF AKG 36.8421
APoc FAQ
Feedback