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 1256 families.
1 5V1B ic50 = 0.034 uM 8UY C13 H8 N4 c1cc(n2c(c....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 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 5LAT - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
10 5V18 - 8UY C13 H8 N4 c1cc(n2c(c....
11 2G1M - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
12 2Y33 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
13 5LB6 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
14 2G19 - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
15 5LBE - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
16 4UWD - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
17 5LBB - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
18 5V1B ic50 = 0.034 uM 8UY C13 H8 N4 c1cc(n2c(c....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 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 5LAT - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
10 5V18 - 8UY C13 H8 N4 c1cc(n2c(c....
11 2G1M - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
12 2Y33 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
13 5LB6 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
14 2G19 - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
15 5LBE - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
16 4UWD - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
17 5LBB - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
18 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: 86
This union binding pocket(no: 1) in the query (biounit: 5v1b.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ZMF CMP 0.007548 0.42713 None
2 5HV0 AKG 0.0003952 0.48494 1.38249
3 4M26 ZZU 0.003234 0.45642 1.66667
4 4M26 SIN 0.003234 0.45642 1.66667
5 4M26 AKG 0.0005776 0.45477 1.66667
6 2OFV 242 0.01256 0.43558 1.66667
7 1JJE BYS 0.004511 0.44043 1.8018
8 4UF0 MMK 0.0009241 0.46396 2.08333
9 3AVR OGA 0.00176 0.44477 2.08333
10 3AVS OGA 0.003344 0.43101 2.08333
11 4D4U FUC 0.006024 0.40968 2.08333
12 4NFN 2KC 0.01703 0.4053 2.08333
13 3PUR 2HG 0.0003259 0.48156 2.5
14 1VJY 460 0.003101 0.46454 2.5
15 3N9O OGA 0.0004448 0.44575 2.5
16 5MY8 RXZ 0.005839 0.44147 2.5
17 4USF 6UI 0.02718 0.40507 2.5
18 2HK5 1BM 0.02688 0.40062 2.5
19 1LVG 5GP 0.01599 0.40669 2.52525
20 2GQR ADP 0.0199 0.40187 2.53165
21 4QXB OGA 0.0001294 0.49999 2.91667
22 2Q8C AKG 0.005447 0.42392 2.91667
23 5F3I 5UJ 0.03999 0.42238 2.91667
24 3MI3 LYS 0.007342 0.41153 2.91667
25 4FG8 ATP 0.02381 0.40334 2.91667
26 4NPL AKG 0.0009793 0.44451 3.33333
27 4XDA RIB 0.0226 0.41958 3.33333
28 4XDA ADP 0.0226 0.41958 3.33333
29 4Y3O OGA 0.01209 0.40444 3.33333
30 3BXO UPP 0.0156 0.40722 3.34728
31 1IIU RTL 0.0171 0.41245 3.44828
32 2JIG PD2 0.0002123 0.4895 3.57143
33 4OCT AKG 0.00009077 0.48203 3.6036
34 4XV1 904 0.01485 0.42941 3.75
35 5A3T MMK 0.01424 0.42798 3.75
36 4CQE CQE 0.01059 0.42319 3.75
37 1ZHX HC3 0.03325 0.40325 3.75
38 2OG7 SIN 0.00005507 0.47001 4.16667
39 1GP6 QUE 0.002706 0.46047 4.16667
40 1GP6 DH2 0.002521 0.46047 4.16667
41 1GP6 SIN 0.002521 0.46047 4.16667
42 2RDQ AKG 0.005709 0.437 4.16667
43 4GJY OGA 0.00367 0.43005 4.25532
44 3SAO DBH 0.001119 0.40496 4.375
45 2A1X AKG 0.0001964 0.43252 4.58333
46 4KBA 1QM 0.002826 0.42289 4.58333
47 5W4W 9WG 0.02353 0.41631 4.58333
48 5ML3 DL3 0.02656 0.41999 4.69799
49 2AG4 OLA 0.04208 0.42246 4.87805
50 1ERB ETR 0.02294 0.41313 4.91803
51 2YKL NLD 0.005561 0.42529 5.09259
52 1MJJ HAL 0.01932 0.4143 5.28634
53 4XCB HY0 0.00005353 0.54944 5.41667
54 4XCB AKG 0.00001575 0.54083 5.41667
55 3DZ6 M8E 0.01422 0.41309 5.41667
56 2PNC CLU 0.008121 0.40816 5.41667
57 1KGI T4A 0.003835 0.44935 5.51181
58 4R38 RBF 0.02523 0.40205 5.71429
59 2XUM OGA 0.003894 0.40548 5.83333
60 2DQU CPD 0.03304 0.40339 5.93607
61 3KV4 OGA 0.0009163 0.44507 6.25
62 3RE4 TO1 0.008748 0.41991 6.66667
63 5HES 032 0.02101 0.40781 6.66667
64 1ZTH ADP 0.01373 0.40343 6.66667
65 4RFR RHN 0.0008224 0.47607 6.89655
66 4EU7 COA 0.02487 0.42254 7.08333
67 1ODM ASV 0.00003851 0.5549 7.5
68 2IUW AKG 0.0176 0.42183 7.5
69 2HFN FMN 0.01977 0.40394 7.84314
70 4B0T ADP 0.02055 0.41289 7.91667
71 1OIJ AKG 0.00004659 0.47286 8.33333
72 4LOO SB4 0.01505 0.40998 8.33333
73 4QM9 CYS 0.002669 0.44184 8.67052
74 4OH4 ANP 0.02286 0.40253 10.4167
75 5K21 6QF 0.01111 0.40798 10.6383
76 2FCU AKG 0.007519 0.40364 10.8333
77 2Y6O 1N1 0.02882 0.40068 12.5
78 1X0P FAD 0.006578 0.42397 13.986
79 4P7X YCP 0.002808 0.44691 14.1667
80 4P7X AKG 0.002808 0.44691 14.1667
81 3RZ3 U94 0.01225 0.41045 14.2077
82 5C5T AKG 0.0001703 0.47761 16.6667
83 3FW4 CAQ 0.005065 0.44469 18.5393
84 3N9P OGA 0.0003167 0.45198 21.875
85 3N9Q OGA 0.0004393 0.44598 35.2941
86 4BXF AKG 0.007528 0.41172 36.8421
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