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Receptor
PDB id Resolution Class Description Source Keywords
4JSR 1.7 Å EC: 3.5.1.- CRYSTAL STRUCTURE OF HUMAN SIRT3 WITH ELT INHIBITOR 11C [N-{ CARBAMOYLTHIENO[3,2-D]PYRIMIDIN-4-YL)PIPERIDIN-4-YL]ETHYL}-E THYLTHIOPHENE-2,5-DICARBOXAMIDE] HOMO SAPIENS DEACETYLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF THIENO[3,2-D]PYRIMIDINE-6-CARBOXAMIDES POTENT INHIBITORS OF SIRT1, SIRT2, AND SIRT3. J.MED.CHEM. V. 56 3666 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1NQ A:402;
Valid;
none;
ic50 = 0.004 uM
486.61 C22 H26 N6 O3 S2 CCNC(...
ZN A:401;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JSR 1.7 Å EC: 3.5.1.- CRYSTAL STRUCTURE OF HUMAN SIRT3 WITH ELT INHIBITOR 11C [N-{ CARBAMOYLTHIENO[3,2-D]PYRIMIDIN-4-YL)PIPERIDIN-4-YL]ETHYL}-E THYLTHIOPHENE-2,5-DICARBOXAMIDE] HOMO SAPIENS DEACETYLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF THIENO[3,2-D]PYRIMIDINE-6-CARBOXAMIDES POTENT INHIBITORS OF SIRT1, SIRT2, AND SIRT3. J.MED.CHEM. V. 56 3666 2013
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 4FZ3 - ACE ARG HIS LYS ALY MCM n/a n/a
2 4JT9 ic50 = 0.0072 uM 1NS C15 H21 N5 O3 S2 CS(=O)(=O)....
3 5BWO - PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP n/a n/a
4 4JT8 ic50 = 0.033 uM 1NR C19 H27 N5 O2 S CC(C)(C)C(....
5 4BV3 Kd = 16.5 uM OCZ C13 H13 Cl N2 O c1cc2c(cc1....
6 4BVH - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
7 4C7B - ARG HIS LYS FDL n/a n/a
8 4C78 - BVB C14 H11 Br O2 c1cc(ccc1/....
9 5BWN - GLN THR ALA ARG MYK SER THR GLY GLY TRP n/a n/a
10 4BN4 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
11 4JSR ic50 = 0.004 uM 1NQ C22 H26 N6 O3 S2 CCNC(=O)c1....
12 4BVE - THR ARG SER GLY FZN VAL MET ARG ARG LEU n/a n/a
13 4BVB - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
14 4FVT - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 4FZ3 - ACE ARG HIS LYS ALY MCM n/a n/a
2 4JT9 ic50 = 0.0072 uM 1NS C15 H21 N5 O3 S2 CS(=O)(=O)....
3 5BWO - PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP n/a n/a
4 4JT8 ic50 = 0.033 uM 1NR C19 H27 N5 O2 S CC(C)(C)C(....
5 4BV3 Kd = 16.5 uM OCZ C13 H13 Cl N2 O c1cc2c(cc1....
6 4BVH - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
7 4C7B - ARG HIS LYS FDL n/a n/a
8 4C78 - BVB C14 H11 Br O2 c1cc(ccc1/....
9 5BWN - GLN THR ALA ARG MYK SER THR GLY GLY TRP n/a n/a
10 4BN4 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
11 4JSR ic50 = 0.004 uM 1NQ C22 H26 N6 O3 S2 CCNC(=O)c1....
12 4BVE - THR ARG SER GLY FZN VAL MET ARG ARG LEU n/a n/a
13 4BVB - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
14 4FVT - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
50% Homology Family (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1SZD Kd = 29.16 uM APR C15 H23 N5 O14 P2 c1nc(c2c(n....
2 1Q1A - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
3 1SZC - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
4 4RMG ic50 = 0.14 uM 3TE C22 H20 N4 O S2 Cc1cc(nc(n....
5 4R8M - PRO LYS LYS THR GLY 3LX n/a n/a
6 4RMH - 3TE C22 H20 N4 O S2 Cc1cc(nc(n....
7 5DY4 ic50 = 0.21 uM 5GN C22 H19 Br N4 O S2 Cc1cc(nc(n....
8 4Y6L - THR ALA ARG MYK SER THR GLY n/a n/a
9 5MAR ic50 = 41.2 uM 7KE C11 H11 Cl N2 O2 c1cc(ccc1c....
10 3ZGV - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
11 4Y6O - LEU PRO LYS MYK THR GLY GLY n/a n/a
12 4RMJ - NCA C6 H6 N2 O c1cc(cnc1)....
13 5DY5 ic50 = 0.118 uM 5GR C28 H27 N7 O2 S2 Cc1cc(nc(n....
14 5D7P ic50 = 20 uM OCZ C13 H13 Cl N2 O c1cc2c(cc1....
15 4RMI - 3TK C18 H18 N4 O S2 Cc1cc(nc(n....
16 5Y0Z ic50 = 0.46 uM 8K9 C30 H44 N2 O3 CCC(C)(C)c....
17 5YQN ic50 = 93.7 uM L55 C26 H26 N6 O3 S Cc1cc(nc(n....
18 5MAT ic50 = 0.58 uM 7KJ C28 H28 N4 O3 S Cc1c(c(on1....
19 4Y6Q - OMR C29 H49 N5 O15 P2 CCCCCCCCCC....
20 5D7Q ic50 = 2.8 uM 4I5 C14 H15 Cl N2 O c1cc2c(cc1....
21 5YQM - A2X C20 H19 N3 O S2 Cc1cc(nc(n....
22 5G4C Kd = 13.7 uM ARG ALA ALA 6G4 THR n/a n/a
23 5YQL ic50 = 25.9 uM A2I C21 H21 N3 O2 S Cc1cc(nc(n....
24 5YQO ic50 = 0.815 uM L5C C26 H26 N6 O3 S Cc1cc(nc(n....
25 5D7O - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
26 4FZ3 - ACE ARG HIS LYS ALY MCM n/a n/a
27 4JT9 ic50 = 0.0072 uM 1NS C15 H21 N5 O3 S2 CS(=O)(=O)....
28 5BWO - PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP n/a n/a
29 4JT8 ic50 = 0.033 uM 1NR C19 H27 N5 O2 S CC(C)(C)C(....
30 4BV3 Kd = 16.5 uM OCZ C13 H13 Cl N2 O c1cc2c(cc1....
31 4BVH - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
32 4C7B - ARG HIS LYS FDL n/a n/a
33 4C78 - BVB C14 H11 Br O2 c1cc(ccc1/....
34 5BWN - GLN THR ALA ARG MYK SER THR GLY GLY TRP n/a n/a
35 4BN4 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
36 4JSR ic50 = 0.004 uM 1NQ C22 H26 N6 O3 S2 CCNC(=O)c1....
37 4BVE - THR ARG SER GLY FZN VAL MET ARG ARG LEU n/a n/a
38 4BVB - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
39 4FVT - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
40 4I5I - 4I5 C14 H15 Cl N2 O c1cc2c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1NQ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 1NQ 1 1
2 1NR 0.686047 0.890625
3 1NS 0.643678 0.74359
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JSR; Ligand: 1NQ; Similar sites found with APoc: 106
This union binding pocket(no: 1) in the query (biounit: 4jsr.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
1 4OWK NGA None
2 4XCP PLM None
3 1OD6 PNS None
4 3RKR NAP 1.52672
5 5HS2 CTP 1.72414
6 2GGX NPJ 1.875
7 4KRG SAH 2.10526
8 6AYU F6P 2.10526
9 2VFT SOR 2.10526
10 3GU3 SAH 2.11268
11 1Y13 BIO 2.20994
12 5NM7 GLY 2.25564
13 2BHZ MAL 2.45614
14 4M1U A2G MBG 2.45614
15 5L44 K26 2.45614
16 1UKG MMA 2.45614
17 1Q8S MAN MMA 2.45614
18 2PHX MAN MAN 2.45614
19 2RHO GDP 2.45614
20 1QPR PHT 2.46479
21 3NJQ NJQ 2.59067
22 4CQM NAP 2.68199
23 4TQK NAG 2.80702
24 1T9D FAD 2.80702
25 3L9W AMP 2.80702
26 3VYW SAM 2.80702
27 2XG5 EC5 2.89017
28 2XG5 EC2 2.89017
29 2PAR TMP 2.98507
30 1DQN IMU 3.04348
31 5N53 8NB 3.07692
32 2XWL CTP 3.13901
33 5BV3 M7G 3.15789
34 4I9B NAD 3.15789
35 3I9U DTU 3.42205
36 4PEG 5GP 3.50877
37 6D3U 83Y BDP 83Y GCD 3.50877
38 4GNC ASO 3.50877
39 2ZX2 RAM 3.58974
40 1VHT BA3 3.66972
41 6AZQ C5J 3.81679
42 5GVR LMR 3.84615
43 2Q28 ADP 3.85965
44 5X7Q GLC GLC GLC GLC 3.85965
45 5X7Q GLC GLC GLC 3.85965
46 3G5N PB2 3.85965
47 4V3C C 3.85965
48 1YBH FAD 3.85965
49 3BFV ADP 4.05904
50 5LU5 M7P 4.06091
51 3BP1 GUN 4.21053
52 1IZC PYR 4.21053
53 6EOM ALA LYS 4.21053
54 1TZJ A3B 4.21053
55 4JGT PYR 4.21053
56 5WP5 SAH 4.21053
57 3EGI ADP 4.36893
58 3O5N BR0 4.46429
59 5YW5 ADE 4.46927
60 4L2I FAD 4.5614
61 5WKC FAD 4.5614
62 2CXG GLC GLC 4.91228
63 5OCQ CIT 4.91228
64 1RZU ADP 4.91228
65 6F9G PUT 4.91228
66 5H4S RAM 4.92958
67 4CS9 AMP 5.29101
68 5AMH EF2 5.6
69 3GWZ SAH 5.61404
70 2VOH CIT 5.73248
71 2XOC ADP 5.74713
72 1SQL GUN 6.16438
73 1O9W NAG 6.21469
74 1DJL NAP 6.28019
75 5YLF BGC 6.31579
76 5LOG SAH 6.43777
77 3GJB AKG 6.66667
78 4ONQ SFG 6.66667
79 5W0E 9U4 6.75676
80 1JG3 ADN 6.80851
81 1TZD ADP 6.90909
82 2WPB ZZI 7.01754
83 1D4O NAP 7.06522
84 3DEF GDP 7.25191
85 5H6S HDH 7.36842
86 3N1S 5GP 7.56302
87 4H4D 10E 7.7193
88 4FGC PQ0 7.87879
89 2HNK SAH 8.07018
90 2C3H GLC GLC 8.16327
91 1NBU PH2 8.40336
92 1LSH PLD 8.77193
93 4ZM4 PLP 8.77193
94 2ATJ BHO 9.12281
95 2OOR TXP 9.1954
96 4INI AMP 9.23077
97 1ZQ9 SAM 9.47368
98 3EYA FAD 11.2281
99 1QXA GLY GLY GLY 11.4894
100 5ZCO CHD 12.766
101 5W97 CHD 12.766
102 2P6W FLC 13.615
103 5RHN 8BR 14.7826
104 5A3B APR 24.5614
105 3U31 NAD 36.8421
106 1M2K APR 38.9558
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