Receptor
PDB id Resolution Class Description Source Keywords
4LOH 2.25 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HSTING(H232) IN COMPLEX WITH C[G(2',5') P] HOMO SAPIENS INNATE IMMUNITY IMMUNE SYSTEM
Ref.: STRUCTURE-FUNCTION ANALYSIS OF STING ACTIVATION BY C[G(2',5')PA(3',5')P] AND TARGETING BY ANTIVIRAL DM CELL(CAMBRIDGE,MASS.) V. 154 748 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1SY A:401;
Valid;
none;
Kd = 5.3 uM
674.411 C20 H24 N10 O13 P2 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6DXL 2.45 Å NON-ENZYME: OTHER LINKED AMIDOBENZIMIDAZOLE STING AGONIST HOMO SAPIENS AGONIST DNA-SENSOR CGAS TBK1 IMMUNE SYSTEM IMMUNE SYSTECOMPLEX
Ref.: DESIGN OF AMIDOBENZIMIDAZOLE STING RECEPTOR AGONIST SYSTEMIC ACTIVITY. NATURE V. 564 439 2018
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4LOI Kd = 0.17 uM 1YC C20 H24 N10 O13 P2 c1nc(c2c(n....
2 6XNP ic50 = 7.8 uM V67 C15 H9 F2 N5 O3 c1cc(nnc1C....
3 6S26 - KT2 C21 H25 N9 O13 P2 c1cn(c2c1c....
4 6DXG ic50 = 14 uM HGJ C23 H24 N6 O3 CCn1c(cc(n....
5 6DXL Kd = 1.6 nM HG4 C34 H38 N12 O4 CCn1c(cc(n....
6 6DNK - 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
7 4EMT Kd = 4.63 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
8 4QXO Kd = 3.12 uM 1YE C17 H14 O4 Cc1ccc2c(c....
9 4QXQ Kd = 1.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
10 4QXR Kd = 0.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
11 4LOH Kd = 5.3 uM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4EF4 Kd = 4.42 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
2 5BQX Kd = 1.6 uM 4UR C20 H24 N10 O13 P2 c1nc(c2c(n....
3 6CY7 - 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
4 6CFF - 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
5 4KSY Kd = 3.79 nM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
6 4LOI Kd = 0.17 uM 1YC C20 H24 N10 O13 P2 c1nc(c2c(n....
7 6XNP ic50 = 7.8 uM V67 C15 H9 F2 N5 O3 c1cc(nnc1C....
8 6S26 - KT2 C21 H25 N9 O13 P2 c1cn(c2c1c....
9 6DXG ic50 = 14 uM HGJ C23 H24 N6 O3 CCn1c(cc(n....
10 6DXL Kd = 1.6 nM HG4 C34 H38 N12 O4 CCn1c(cc(n....
11 6DNK - 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
12 4EMT Kd = 4.63 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
13 4QXO Kd = 3.12 uM 1YE C17 H14 O4 Cc1ccc2c(c....
14 4QXQ Kd = 1.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
15 4QXR Kd = 0.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
16 4LOH Kd = 5.3 uM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
17 6IYF Kd ~ 6 uM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
18 6A05 Kd = 12.8 nM 1YD C20 H24 N10 O13 P2 c1nc(c2c(n....
19 6A04 Kd ~ 6 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
20 6A06 Kd = 3.4 nM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
21 4KBY Ka = 5390000 M^-1 C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
22 4LOK Kd = 0.26 uM 1YD C20 H24 N10 O13 P2 c1nc(c2c(n....
23 4LOL Kd = 0.49 uM 1YE C17 H14 O4 Cc1ccc2c(c....
24 6XNN - V67 C15 H9 F2 N5 O3 c1cc(nnc1C....
25 5GRM Kd = 0.12 uM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
50% Homology Family (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4EF4 Kd = 4.42 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
2 5BQX Kd = 1.6 uM 4UR C20 H24 N10 O13 P2 c1nc(c2c(n....
3 6CY7 - 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
4 6CFF - 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
5 4KSY Kd = 3.79 nM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
6 4LOI Kd = 0.17 uM 1YC C20 H24 N10 O13 P2 c1nc(c2c(n....
7 6XNP ic50 = 7.8 uM V67 C15 H9 F2 N5 O3 c1cc(nnc1C....
8 6S26 - KT2 C21 H25 N9 O13 P2 c1cn(c2c1c....
9 6DXG ic50 = 14 uM HGJ C23 H24 N6 O3 CCn1c(cc(n....
10 6DXL Kd = 1.6 nM HG4 C34 H38 N12 O4 CCn1c(cc(n....
11 6DNK - 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
12 4EMT Kd = 4.63 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
13 4QXO Kd = 3.12 uM 1YE C17 H14 O4 Cc1ccc2c(c....
14 4QXQ Kd = 1.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
15 4QXR Kd = 0.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
16 4LOH Kd = 5.3 uM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
17 6IYF Kd ~ 6 uM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
18 6A05 Kd = 12.8 nM 1YD C20 H24 N10 O13 P2 c1nc(c2c(n....
19 6A04 Kd ~ 6 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
20 6A06 Kd = 3.4 nM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
21 4KBY Ka = 5390000 M^-1 C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
22 4LOK Kd = 0.26 uM 1YD C20 H24 N10 O13 P2 c1nc(c2c(n....
23 4LOL Kd = 0.49 uM 1YE C17 H14 O4 Cc1ccc2c(c....
24 6XNN - V67 C15 H9 F2 N5 O3 c1cc(nnc1C....
25 5CFM Kd = 50 nM 4BW C20 H24 N10 O13 P2 c1nc(c2c(n....
26 5CFQ Kd < 1 nM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
27 5CFL Kd = 15 nM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
28 5CFP - C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
29 6UKZ ic50 = 4 nM QBG C28 H25 F O10 S2 COc1cc2c(c....
30 6UKV ic50 = 1.5 nM QB1 C29 H28 O10 S2 COc1cc2cc(....
31 6UKM - QAD C14 H14 O5 S COc1cc2cc(....
32 6UKW - QB7 C29 H27 F O10 S2 COc1cc2cc(....
33 6UKX ic50 = 17 nM QBA C29 H28 O10 S2 COc1cc2cc(....
34 6UKY ic50 = 10 nM QBD C29 H28 O8 S2 COc1cc(c2c....
35 6UL0 ic50 = 16 nM QBJ C29 H26 O9 S2 COc1cc2c(c....
36 6UKU ic50 = 8 nM QAV C29 H28 O8 S2 COc1cc2c(c....
37 5GRM Kd = 0.12 uM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1SY; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 1SY 1 1
2 4UR 0.695652 1
3 2BA 0.653061 0.916667
4 CMP 0.653061 0.902778
5 1YD 0.646018 1
6 4BW 0.646018 1
7 1YC 0.612069 0.972222
8 KT2 0.519084 1
9 RP1 0.509615 0.844156
10 SP1 0.509615 0.844156
11 35G 0.495575 0.986111
12 PCG 0.495575 0.986111
13 C2E 0.495575 1
14 1OR 0.453782 0.741176
15 9BG 0.452555 0.947368
16 C2X 0.435028 0.8
17 38V 0.424658 0.911392
18 N6S 0.419847 0.831169
19 N6R 0.419847 0.831169
20 6SX 0.417391 0.861111
21 6SW 0.415254 0.944444
22 6SZ 0.410256 0.916667
23 7CH 0.408696 0.888889
24 6JR 0.407692 0.944444
25 6J7 0.4 0.934211
Similar Ligands (3D)
Ligand no: 1; Ligand: 1SY; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6DXL; Ligand: HG4; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6dxl.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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