Receptor
PDB id Resolution Class Description Source Keywords
4JZR 2.1 Å EC: 1.14.11.29 STRUCTURE OF PROLYL HYDROXYLASE DOMAIN-CONTAINING PROTEIN (P INHIBITORS HOMO SAPIENS PROLYL HYDROXYLASE OXIDOREDUCTASE
Ref.: NOVEL COMPLEX CRYSTAL STRUCTURE OF PROLYL HYDROXYLA DOMAIN-CONTAINING PROTEIN 2 (PHD2): 2,8-DIAZASPIRO[4.5]DECAN-1-ONES AS POTENT, ORALLY BIOAVAILABLE PHD2 INHIBITORS BIOORG.MED.CHEM. V. 21 6349 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4JR A:402;
Valid;
none;
ic50 = 15.8 nM
400.516 C25 H28 N4 O Cn1cc...
NI A:401;
Part of Protein;
none;
submit data
58.693 Ni [Ni+2...
EDO A:403;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JZR 2.1 Å EC: 1.14.11.29 STRUCTURE OF PROLYL HYDROXYLASE DOMAIN-CONTAINING PROTEIN (P INHIBITORS HOMO SAPIENS PROLYL HYDROXYLASE OXIDOREDUCTASE
Ref.: NOVEL COMPLEX CRYSTAL STRUCTURE OF PROLYL HYDROXYLA DOMAIN-CONTAINING PROTEIN 2 (PHD2): 2,8-DIAZASPIRO[4.5]DECAN-1-ONES AS POTENT, ORALLY BIOAVAILABLE PHD2 INHIBITORS BIOORG.MED.CHEM. V. 21 6349 2013
Members (1)
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....
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: 4JR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4JR 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JZR; Ligand: 4JR; Similar sites found: 66
This union binding pocket(no: 1) in the query (biounit: 4jzr.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OCT AKG 0.0002481 0.48251 1.38889
2 1DRY AKG 0.008986 0.4299 1.85185
3 1DRY AAG 0.008986 0.4299 1.85185
4 3NNF AKG 0.00115 0.41662 1.85185
5 4RFR RHN 0.0004064 0.48509 1.97044
6 4QM9 CYS 0.002299 0.41918 2.31214
7 4M26 AKG 0.003596 0.43306 2.31481
8 4M26 SIN 0.01481 0.41736 2.31481
9 4BG1 IVL 0.02107 0.40351 2.31481
10 3AVR OGA 0.001423 0.45325 2.77778
11 3AVS OGA 0.003272 0.42616 2.77778
12 4UF0 MMK 0.004759 0.42355 2.77778
13 3KV5 OGA 0.00129 0.46202 3.24074
14 4XCB HY0 0.004352 0.44453 3.24074
15 5M0T AKG 0.003376 0.4378 3.24074
16 4XCB AKG 0.002426 0.42495 3.24074
17 1GP6 SIN 0.001147 0.47234 3.7037
18 1GP6 DH2 0.001147 0.47234 3.7037
19 1GP6 QUE 0.001238 0.47234 3.7037
20 5IQT AKG 0.00665 0.4269 3.7037
21 5IQT 6CU 0.01046 0.42208 3.7037
22 3PUA OGA 0.0001226 0.50633 4.16667
23 4QXB OGA 0.0008946 0.45292 4.16667
24 2WA4 069 0.0006593 0.43835 4.16667
25 3P3N AKG 0.002952 0.43548 4.16667
26 4B7E OGA 0.003638 0.43165 4.16667
27 5FP3 3JI 0.007797 0.42692 4.16667
28 2XUM OGA 0.00246 0.40594 4.16667
29 2Y0I AKG 0.005117 0.40226 4.16667
30 1OLM VTQ 0.03133 0.40194 4.16667
31 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.0004108 0.41864 4.42478
32 5LUN ARG 0.0002508 0.50762 4.62963
33 5LUN OGA 0.0000516 0.50106 4.62963
34 3PUR 2HG 0.0005543 0.47384 4.62963
35 2OG7 SIN 0.0001867 0.43514 4.62963
36 3N9P OGA 0.000632 0.42772 4.62963
37 3N9O OGA 0.0009023 0.42174 4.62963
38 3N9Q OGA 0.0009155 0.42154 4.62963
39 2A1X AKG 0.0001217 0.42852 5.09259
40 3H7J PPY 0.004508 0.40061 5.09259
41 5EPA AKG 0.0001001 0.48794 5.55556
42 4XAC AKG 0.00005108 0.48672 5.55556
43 2RDQ AKG 0.00411 0.43915 5.55556
44 1NX4 AKG 0.001135 0.42821 5.55556
45 5I0U DCY 0.0008513 0.45687 7
46 5I8T LAC 0.005742 0.40769 7.26257
47 3W21 AKG 0.001871 0.40013 7.40741
48 1ODM ASV 0.00002624 0.55545 7.87037
49 4P7X AKG 0.009245 0.41601 7.87037
50 4P7X YCP 0.009245 0.41601 7.87037
51 5F3I 5UJ 0.02998 0.42548 8.33333
52 2Q8C AKG 0.01291 0.40777 8.33333
53 2IUW AKG 0.0001157 0.49511 8.7963
54 4GJY OGA 0.001802 0.44879 9.25926
55 2JIG PD2 0.0002545 0.47885 9.72222
56 4NPL AKG 0.00003759 0.49457 10.6481
57 5C3R HMU 0.00009764 0.44618 10.6481
58 5C3R AKG 0.00009764 0.44618 10.6481
59 2FCU AKG 0.0004778 0.4456 11.5741
60 5C5T AKG 0.000008356 0.54931 12.037
61 5EYP GDP 0.0357 0.40026 12.037
62 1H2M OGA 0.00248 0.4396 13.4615
63 3KV4 OGA 0.001172 0.4568 14.8148
64 1H2K OGA 0.002326 0.44358 17.0732
65 5HV0 AKG 0.0003929 0.47852 23.1481
66 4J25 OGA 0.000001254 0.55556 38.8646
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