Receptor
PDB id Resolution Class Description Source Keywords
4bqw 1.79 Å EC: 1.14.11.29 HIF PROLYL HYDROXYLASE 2 (PHD2/ EGLN1) IN COMPLEX WITH MN(II (4-HYDROXY-2-OXO-1,2-DIHYDROQUINOLINE-3-CARBOXAMIDO)ACETIC HOMO SAPIENS OXIDOREDUCTASE 2-OXOGLUTARATE DIOXYGENASE EGLN OXYGENASEBINDING TRANSCRIPTION DSBH FACIAL TRIAD ASPARAGINYL/ ASHYDROXYLASE TRANSCRIPTION AND EPIGENETIC REGULATION SIGNADEVELOPMENT CELL STRUCTURE ANKYRIN REPEAT DOMAIN ARD BEHYDROXYLATION TRANSCRIPTION ACTIVATOR/INHIBITOR PHOSPHORYS-NITROSYLATION
Ref.: SELECTIVE SMALL MOLECULE PROBES FOR THE HYPOXIA IND FACTOR (HIF) PROLYL HYDROXYLASES. ACS CHEM. BIOL. V. 8 1488 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:501;
 Part of Protein;
 none;
 submit data
54.938 Mn [Mn+2...
QNM A:901;
 Valid;
 none;
 submit data
276.245 C13 H12 N2 O5 CN1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6NMQ 1.58 Å EC: 1.14.11.29 HYPOXIA-INDUCIBLE FACTOR (HIF) PROLYL HYDROXYLASE 2 (PHD2) I WITH THE CARBOXAMIDE ANALOG JNJ43058171 HOMO SAPIENS PHD2 HYPOXIA-INDUCIBLE FACTOR PROLYL HYDROXYLASE IRON-CONTENZYME CINNOLINE OXIDOREDUCTASE
Ref.: BEYOND TRADITIONAL STRUCTURE-BASED DRUG DESIGN: THE IRON COMPLEXATION, STRAIN, AND WATER IN THE BINDING INHIBITORS FOR HYPOXIA-INDUCIBLE FACTOR PROLYL HYDR 2. ACS OMEGA V. 4 6703 2019
Members (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 6QGV ic50 = 0.127 uM J2H C30 H28 N6 O2 Cc1cccnc1C....
2 4JZR ic50 = 15.8 nM 4JR C25 H28 N4 O Cn1ccnc1CN....
3 4BQW - QNM C13 H12 N2 O5 CN1c2ccccc....
4 5LBC - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
5 6NMQ ic50 = 0.00000001 M KU1 C11 H9 N3 O4 c1ccc2c(c1....
6 4BQX - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
7 2Y34 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
8 5L9R - OGA C4 H5 N O5 C(C(=O)O)N....
9 5LBF - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
10 6YW0 - 2JP C13 H12 N2 O3 c1ccc2cnc(....
11 4BQY - FNT C13 H11 Cl N2 O4 C[C@@H](C(....
12 5OX5 ic50 = 2.6 uM B2E C9 H11 N3 O6 CN1C(=C(C(....
13 5OX6 ic50 = 0.029 uM A1Z C14 H11 Cl N2 O4 c1cc(cc(c1....
14 6YVZ - PW8 C13 H11 Br N2 O3 c1cc2cnc(c....
15 5LAT - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
16 5V18 - 8UY C13 H8 N4 c1cc(n2c(c....
17 6YVW - PW5 C11 H13 Br N2 O3 Cc1cc(nc(c....
18 2G1M - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
19 6ST3 ic50 = 0.256 uM LUW C21 H17 N5 O3 c1ccc(cc1)....
20 2Y33 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
21 5LB6 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
22 6YVX - 2JP C13 H12 N2 O3 c1ccc2cnc(....
23 2G19 - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
24 5LBE - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
25 4UWD - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
26 5LBB - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
70% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6QGV ic50 = 0.127 uM J2H C30 H28 N6 O2 Cc1cccnc1C....
2 4JZR ic50 = 15.8 nM 4JR C25 H28 N4 O Cn1ccnc1CN....
3 4BQW - QNM C13 H12 N2 O5 CN1c2ccccc....
4 5LBC - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
5 6NMQ ic50 = 0.00000001 M KU1 C11 H9 N3 O4 c1ccc2c(c1....
6 4BQX - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
7 2Y34 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
8 5L9R - OGA C4 H5 N O5 C(C(=O)O)N....
9 5LBF - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
10 6YW0 - 2JP C13 H12 N2 O3 c1ccc2cnc(....
11 4BQY - FNT C13 H11 Cl N2 O4 C[C@@H](C(....
12 5OX5 ic50 = 2.6 uM B2E C9 H11 N3 O6 CN1C(=C(C(....
13 5OX6 ic50 = 0.029 uM A1Z C14 H11 Cl N2 O4 c1cc(cc(c1....
14 6YVZ - PW8 C13 H11 Br N2 O3 c1cc2cnc(c....
15 5LAT - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
16 5V18 - 8UY C13 H8 N4 c1cc(n2c(c....
17 6YVW - PW5 C11 H13 Br N2 O3 Cc1cc(nc(c....
18 2G1M - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
19 6ST3 ic50 = 0.256 uM LUW C21 H17 N5 O3 c1ccc(cc1)....
20 2Y33 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
21 5LB6 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
22 6YVX - 2JP C13 H12 N2 O3 c1ccc2cnc(....
23 2G19 - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
24 5LBE - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
25 4UWD - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
26 5LBB - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
27 5V1B ic50 = 0.034 uM 8UY C13 H8 N4 c1cc(n2c(c....
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6QGV ic50 = 0.127 uM J2H C30 H28 N6 O2 Cc1cccnc1C....
2 4JZR ic50 = 15.8 nM 4JR C25 H28 N4 O Cn1ccnc1CN....
3 4BQW - QNM C13 H12 N2 O5 CN1c2ccccc....
4 5LBC - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
5 6NMQ ic50 = 0.00000001 M KU1 C11 H9 N3 O4 c1ccc2c(c1....
6 4BQX - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
7 2Y34 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
8 5L9R - OGA C4 H5 N O5 C(C(=O)O)N....
9 5LBF - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
10 6YW0 - 2JP C13 H12 N2 O3 c1ccc2cnc(....
11 4BQY - FNT C13 H11 Cl N2 O4 C[C@@H](C(....
12 5OX5 ic50 = 2.6 uM B2E C9 H11 N3 O6 CN1C(=C(C(....
13 5OX6 ic50 = 0.029 uM A1Z C14 H11 Cl N2 O4 c1cc(cc(c1....
14 6YVZ - PW8 C13 H11 Br N2 O3 c1cc2cnc(c....
15 5LAT - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
16 5V18 - 8UY C13 H8 N4 c1cc(n2c(c....
17 6YVW - PW5 C11 H13 Br N2 O3 Cc1cc(nc(c....
18 2G1M - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
19 6ST3 ic50 = 0.256 uM LUW C21 H17 N5 O3 c1ccc(cc1)....
20 2Y33 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
21 5LB6 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
22 6YVX - 2JP C13 H12 N2 O3 c1ccc2cnc(....
23 2G19 - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
24 5LBE - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
25 4UWD - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
26 5LBB - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
27 5V1B ic50 = 0.034 uM 8UY C13 H8 N4 c1cc(n2c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: QNM; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 QNM 1 1
2 B2E 0.444444 0.825397
Similar Ligands (3D)
Ligand no: 1; Ligand: QNM; Similar ligands found: 140
No: Ligand Similarity coefficient
1 UN9 0.9564
2 AQN 0.9444
3 KU1 0.9384
4 4HG 0.9270
5 RHN 0.9228
6 1CE 0.9201
7 GEN 0.9181
8 4JV 0.9102
9 MN QAY 0.9098
10 Z25 0.9082
11 ADL 0.9080
12 5XL 0.9061
13 SDN 0.9050
14 OAL 0.9040
15 M3F 0.9029
16 8SK 0.9014
17 AZN 0.9014
18 68C 0.9011
19 BXS 0.9000
20 0HY 0.8998
21 CG 0.8981
22 PNX 0.8933
23 E6Q 0.8931
24 C0V 0.8930
25 CHQ 0.8925
26 5M2 0.8920
27 FNT 0.8917
28 E1K 0.8905
29 M1D 0.8884
30 DX2 0.8884
31 9KZ 0.8883
32 EQU 0.8880
33 PMM 0.8874
34 EST 0.8868
35 AP6 0.8866
36 6VW 0.8856
37 J3Z 0.8849
38 5ER 0.8848
39 5XK 0.8826
40 3UG 0.8826
41 1DR 0.8821
42 X0T 0.8820
43 88X 0.8817
44 3WL 0.8814
45 0J2 0.8808
46 3G3 0.8805
47 RKY 0.8797
48 UQ1 0.8797
49 WG8 0.8793
50 Z17 0.8791
51 HUL 0.8789
52 X8I 0.8779
53 0DJ 0.8778
54 3TV 0.8777
55 Q2S 0.8772
56 5V7 0.8768
57 YZ9 0.8766
58 CUE 0.8766
59 XG1 0.8764
60 1EL 0.8763
61 9CE 0.8762
62 TQ3 0.8757
63 TES 0.8754
64 Q5M 0.8751
65 5XM 0.8750
66 4ZF 0.8745
67 GZV 0.8739
68 V13 0.8739
69 HBI 0.8738
70 8Y7 0.8735
71 ALJ 0.8728
72 EAE 0.8723
73 VT3 0.8722
74 9Y8 0.8722
75 ESL 0.8719
76 QUE 0.8716
77 6WL 0.8716
78 NEU 0.8714
79 4CN 0.8709
80 CDJ 0.8698
81 17M 0.8697
82 DY9 0.8695
83 GI2 0.8694
84 CX4 0.8688
85 NYJ 0.8679
86 0LA 0.8678
87 ESR 0.8674
88 ASD 0.8668
89 1TJ 0.8665
90 OA4 0.8660
91 LI7 0.8660
92 H2B 0.8656
93 TYP 0.8655
94 CR4 0.8652
95 D87 0.8644
96 II4 0.8638
97 SQM 0.8635
98 FYK 0.8631
99 B61 0.8630
100 A05 0.8624
101 TQ4 0.8623
102 7PS 0.8622
103 5SJ 0.8621
104 2AN 0.8621
105 AV6 0.8620
106 3F4 0.8620
107 9X0 0.8619
108 52F 0.8616
109 5NN 0.8616
110 ZEA 0.8615
111 5VU 0.8613
112 QEI 0.8605
113 BMZ 0.8604
114 6DQ 0.8603
115 KMP 0.8597
116 122 0.8596
117 ESZ 0.8595
118 RGK 0.8593
119 M3W 0.8591
120 0RY 0.8591
121 H2W 0.8590
122 IKY 0.8588
123 AX1 0.8584
124 D64 0.8583
125 6ZE 0.8579
126 LIG 0.8572
127 K3T 0.8571
128 W8L 0.8570
129 SZ5 0.8560
130 7PJ 0.8560
131 3JN 0.8558
132 NPS 0.8555
133 HA6 0.8550
134 WLH 0.8540
135 120 0.8540
136 08C 0.8533
137 LU2 0.8528
138 B0K 0.8526
139 O9Q 0.8526
140 1V4 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6NMQ; Ligand: KU1; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 6nmq.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 6KUN AKG 4.69484
2 6KUN AKG 4.69484
3 6TTN OGA 5.6338
4 4J25 OGA 38.9671
5 4J25 OGA 38.9671
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