Receptor
PDB id Resolution Class Description Source Keywords
3SMI 2.4 Å EC: 2.4.2.30 HUMAN POLY(ADP-RIBOSE) POLYMERASE 14 (PARP14/ARTD8) - CATALY IN COMPLEX WITH A QUINAZOLINE INHIBITOR HOMO SAPIENS DIPHTHERIA TOXIN LIKE FOLD TRANSFERASE NAD+ ADP-RIBOSYLATTRANSFERASE-TRANSFERASE INHIBITOR COMPLEX STRUCTURAL GENOMSTRUCTURAL GENOMICS CONSORTIUM SGC
Ref.: FAMILY-WIDE CHEMICAL PROFILING AND STRUCTURAL ANALY PARP AND TANKYRASE INHIBITORS. NAT.BIOTECHNOL. V. 30 283 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
QDR A:1;
B:2;
Valid;
Valid;
none;
none;
submit data
288.328 C12 H12 N6 O S Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LYH 2.17 Å EC: 2.4.2.30 HUMAN PARP14 (ARTD8), CATALYTIC FRAGMENT IN COMPLEX WITH INH HOMO SAPIENS ADP-RIBOSYLATION INHIBITOR COMPLEX TRANSFERASE DOMAIN TRA
Ref.: SMALL MOLECULE MICROARRAY BASED DISCOVERY OF PARP14 INHIBITORS. ANGEW. CHEM. INT. ED. ENGL. V. 56 248 2017
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 6G0W ic50 = 5.2 uM EGW C25 H23 F N2 O3 c1cc(cc(c1....
2 3SMI - QDR C12 H12 N6 O S Cc1cccc2c1....
3 5LXP ic50 = 0.76 uM 7AG C24 H28 N6 O3 C[C@@H](Cn....
4 5LYH ic50 = 0.49 uM 7B8 C24 H27 N7 O7 S c1cc(cc(c1....
5 3SE2 - LDR C13 H9 N O c1ccc2c(c1....
6 6FYM - EBB C15 H14 N4 O S Cc1ccc2c(c....
7 5V7T ic50 = 610 nM 91V C27 H32 N6 O c1ccc(cc1)....
8 3SMJ - FDR C10 H10 N2 O S CC1=Nc2c(c....
9 4F1L - 0RY C11 H10 N2 O4 c1cc(cc(c1....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 6G0W ic50 = 5.2 uM EGW C25 H23 F N2 O3 c1cc(cc(c1....
2 3SMI - QDR C12 H12 N6 O S Cc1cccc2c1....
3 5LXP ic50 = 0.76 uM 7AG C24 H28 N6 O3 C[C@@H](Cn....
4 5LYH ic50 = 0.49 uM 7B8 C24 H27 N7 O7 S c1cc(cc(c1....
5 3SE2 - LDR C13 H9 N O c1ccc2c(c1....
6 6FYM - EBB C15 H14 N4 O S Cc1ccc2c(c....
7 5V7T ic50 = 610 nM 91V C27 H32 N6 O c1ccc(cc1)....
8 3SMJ - FDR C10 H10 N2 O S CC1=Nc2c(c....
9 4F1L - 0RY C11 H10 N2 O4 c1cc(cc(c1....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 6G0W ic50 = 5.2 uM EGW C25 H23 F N2 O3 c1cc(cc(c1....
2 3SMI - QDR C12 H12 N6 O S Cc1cccc2c1....
3 5LXP ic50 = 0.76 uM 7AG C24 H28 N6 O3 C[C@@H](Cn....
4 5LYH ic50 = 0.49 uM 7B8 C24 H27 N7 O7 S c1cc(cc(c1....
5 5LX6 ic50 = 1900 nM 78P C13 H16 N4 O C[C@@]1(CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: QDR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 QDR 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: QDR; Similar ligands found: 144
No: Ligand Similarity coefficient
1 0RU 0.9645
2 EBB 0.9321
3 1UA 0.9271
4 R4E 0.9189
5 4JV 0.9148
6 F91 0.9132
7 L12 0.9131
8 IDE 0.9117
9 T5J 0.9112
10 6IP 0.9096
11 2H4 0.9056
12 2ZI 0.9042
13 5RU 0.9035
14 BHB 0.9034
15 1A6 0.9022
16 IY5 0.9012
17 M0S 0.9011
18 JBB 0.9010
19 M0P 0.8996
20 PGI 0.8987
21 1OX 0.8987
22 5WW 0.8968
23 M0M 0.8967
24 5V3 0.8963
25 3TI 0.8963
26 AEY 0.8957
27 EXP 0.8954
28 3G3 0.8953
29 5RW 0.8950
30 IW5 0.8948
31 338 0.8943
32 1UT 0.8941
33 ECZ 0.8940
34 1V0 0.8928
35 IAG 0.8921
36 V30 0.8915
37 5RX 0.8906
38 MH5 0.8899
39 1UR 0.8898
40 EX7 0.8893
41 4KN 0.8891
42 06R 0.8886
43 LJ2 0.8885
44 RNP 0.8877
45 M62 0.8875
46 IM5 0.8874
47 A64 0.8872
48 HH7 0.8871
49 5HG 0.8864
50 4TX 0.8861
51 XAV 0.8857
52 JKN 0.8856
53 F08 0.8850
54 GN5 0.8849
55 HAN 0.8845
56 SCE 0.8839
57 SNP 0.8832
58 9PP 0.8831
59 IPL 0.8831
60 FIP 0.8829
61 CMG 0.8828
62 JZ8 0.8828
63 29F 0.8825
64 HA1 0.8824
65 NHV 0.8820
66 Q5M 0.8820
67 O53 0.8819
68 6NJ 0.8817
69 5YA 0.8811
70 JZR 0.8809
71 A63 0.8807
72 DIH 0.8807
73 M1D 0.8802
74 H0V 0.8797
75 PW8 0.8795
76 F36 0.8793
77 1V8 0.8793
78 INI 0.8790
79 08C 0.8788
80 F1T 0.8786
81 9M9 0.8786
82 9C8 0.8780
83 LJ1 0.8776
84 W2E 0.8774
85 KWK 0.8773
86 KVD 0.8772
87 35K 0.8771
88 DBT 0.8771
89 97K 0.8766
90 ALJ 0.8766
91 JYN 0.8765
92 31F 0.8763
93 5EZ 0.8742
94 ZEA 0.8740
95 STL 0.8739
96 8M5 0.8735
97 C17 0.8731
98 LMZ 0.8729
99 8BD 0.8725
100 CWP 0.8724
101 CJN 0.8718
102 E98 0.8717
103 F1V 0.8713
104 IW4 0.8712
105 65W 0.8710
106 WA2 0.8702
107 EEY 0.8702
108 X8I 0.8692
109 FZB 0.8686
110 91F 0.8685
111 E92 0.8679
112 XZ1 0.8678
113 5XM 0.8673
114 D2S 0.8672
115 9D9 0.8671
116 12R 0.8670
117 SYY 0.8666
118 4RG 0.8664
119 PYV 0.8655
120 1UW 0.8651
121 GYZ 0.8651
122 HWH 0.8642
123 49Z 0.8640
124 7FC 0.8639
125 QEI 0.8637
126 6BK 0.8636
127 6QX 0.8635
128 J8D 0.8632
129 T34 0.8614
130 UN4 0.8612
131 LI4 0.8612
132 P34 0.8589
133 ML1 0.8589
134 BOG 0.8584
135 C1Y 0.8582
136 E8Z 0.8577
137 25K 0.8577
138 MRE 0.8572
139 BBO 0.8572
140 NZ4 0.8568
141 SE5 0.8559
142 7CS 0.8557
143 2UV 0.8539
144 340 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LYH; Ligand: 7B8; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 5lyh.bio2) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 6W65 T9D 21.7617
Pocket No.: 2; Query (leader) PDB : 5LYH; Ligand: 7B8; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 5lyh.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 6W65 T9D 21.7617
2 6W65 T9D 21.7617
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