Receptor
PDB id Resolution Class Description Source Keywords
6M7K 1.1 Å EC: 1.-.-.- STRUCTURE OF MOUSE RECON (AKR1C13) IN COMPLEX WITH CYCLIC AM (CAAG) MUS MUSCULUS RECON INNATE IMMUNITY AKR1C13 CYCLIC AMP-AMP-GMP OXIDORE
Ref.: BACTERIAL CGAS-LIKE ENZYMES SYNTHESIZE DIVERSE NUCL SIGNALS. NATURE V. 567 194 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:403;
A:402;
A:404;
A:401;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
A A G B:1;
Valid;
none;
submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5UXF 1.5 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF MOUSE RECON (AKR1C13) IN COMPLEX WITH C AMP MUS MUSCULUS CYCLIC DI-AMP ALDO-KETO REDUCTASE TIM BARREL OXIDOREDUCTA
Ref.: SENSING OF BACTERIAL CYCLIC DINUCLEOTIDES BY THE OXIDOREDUCTASE RECON PROMOTES NF-KAPPA B ACTIVATION SHAPES A PROINFLAMMATORY ANTIBACTERIAL STATE. IMMUNITY V. 46 433 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 5UXF Kd = 87 nM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
2 6M7K - A A G n/a n/a
70% Homology Family (105)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1XF0 - ASD C19 H26 O2 C[C@]12CCC....
2 4XVE ic50 = 2.9 uM WDS C24 H28 N4 O2 S CCCCCN1C(=....
3 1S1R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 4FAM ic50 = 0.013 uM 0SZ C16 H15 N O4 S c1ccc2c(c1....
5 4YVV ic50 = 3.72 uM GBM C23 H28 Cl N3 O5 S COc1ccc(cc....
6 4WDU ic50 = 2.6 uM WDU C11 H8 Cl2 N4 O3 c1cc(ccc1C....
7 4DBS ic50 = 0.08 uM 0HV C17 H12 N2 O4 c1ccc2c(c1....
8 4WDX - WDX C17 H22 N2 O2 Cc1ccc2c(c....
9 4DBW ic50 = 0.1 uM 511 C18 H14 Cl N O4 COc1ccc2c(....
10 4WDT ic50 = 0.29 uM WDT C12 H9 N O5 S c1ccc(cc1)....
11 1RY8 - RUT C27 H30 O16 C[C@H]1[C@....
12 2FGB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 4FAL ic50 = 0.05 uM 0T0 C17 H18 N2 O3 S CNC(=O)c1c....
14 4ZFC ic50 = 19.62 uM GCZ C15 H21 N3 O3 S Cc1ccc(cc1....
15 4H7C ic50 = 0.088 uM 10H C16 H20 N2 O3 S C[C@@H]1CC....
16 4FA3 ic50 = 0.032 uM 0SL C16 H17 N O4 S c1ccc2cc(c....
17 1RY0 - PG2 C20 H32 O5 CCCCC[C@@H....
18 2F38 ic50 = 6 uM 15M C25 H37 N O4 CCNC(=O)CC....
19 4YVX ic50 = 0.85 uM GMR C24 H34 N4 O5 S CCC1=C(CN(....
20 7C7H ic50 = 34 nM FJU C18 H16 N2 O3 [H]/N=C1/C....
21 4HMN ic50 = 0.11 uM 16J C15 H20 Cl N3 O2 c1cc(ccc1N....
22 4WDW - WDW C15 H16 N2 O Cc1ccc2c(c....
23 1ZQ5 Ki = 6.9 nM E04 C25 H33 N O3 CC1(CC[C@@....
24 1S2C Ki ~ 0.14 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
25 6F2U ic50 = 0.44 uM CJ2 C18 H15 F3 N4 O3 COc1ccc(cc....
26 6F78 ic50 = 0.26 uM CVN C15 H8 F6 N2 O2 c1cc(c2c(c....
27 7C7G ic50 = 27 nM FJR C17 H14 N2 O3 [H]/N=C1/C....
28 6GXK - FFW C20 H16 Cl N3 O4 Cc1c(c2cc(....
29 1S1P - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
30 7C7F - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 3V36 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
32 1Z89 Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
33 3LQL Kd = 1.64 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
34 1PWL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
35 3U2C ic50 = 0.4 uM SUZ C20 H17 F O3 S CC1=C(c2cc....
36 1T40 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
37 5OU0 ic50 = 0.21 uM AV5 C20 H14 Cl N3 O3 CC1=Nc2c(c....
38 3MC5 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
39 2PDH Kd = 227 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
40 2IKI Kd = 0.032 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
41 2PDU Kd = 2.5 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
42 1Z8A Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
43 3GHU - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
44 2IS7 Ki = 4.4 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
45 1MAR ic50 = 3 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
46 2ISF Ki = 360 uM PAC C8 H8 O2 c1ccc(cc1)....
47 3M0I Kd = 1.85 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
48 2IQ0 Ki = 68.6 uM 6NA C6 H12 O2 CCCCCC(=O)....
49 2DV0 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
50 4LB3 ic50 = 0.19 uM M15 C16 H12 Cl F I N O4 c1cc(c(cc1....
51 2NVD ic50 = 0.55 uM ITB C14 H9 N O7 S c1ccc2c(c1....
52 1IEI ic50 = 44 nM ZES C17 H11 Br Cl F N2 O4 c1cc2c(cc1....
53 2PD9 Kd = 8.3 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
54 2INZ Ki = 3.5 uM OHP C8 H8 O3 c1ccc(c(c1....
55 4LBR ic50 = 1.36 uM 4O9 C16 H11 Cl F2 I N O4 c1cc(c(cc1....
56 2QXW - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
57 1ABN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
58 2HVN - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
59 2HV5 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
60 2INE Ki = 96 uM PAC C8 H8 O2 c1ccc(cc1)....
61 6F84 - CIT C6 H8 O7 C(C(=O)O)C....
62 3V35 Ki = 13.55 uM NTI C12 H9 N3 O5 S CC(=O)Oc1c....
63 3CMF - PDN C21 H26 O5 C[C@]12CC(....
64 3CAQ Kd = 528 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
65 3BV7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
66 3UZW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
67 3BUV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
68 3G1R Ki = 2.1 uM FIT C23 H36 N2 O2 C[C@]12CC[....
69 3CAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70 3COT - STR C21 H30 O2 CC(=O)[C@H....
71 3UZY Ki = 47.1 uM BDT C19 H30 O2 C[C@]12CCC....
72 3BUR Ki = 14.45 uM TES C19 H28 O2 C[C@]12CC[....
73 3UZX - AOX C19 H30 O2 C[C@]12CC[....
74 3CAV - CI2 C21 H32 O2 CC(=O)[C@H....
75 5UXF Kd = 87 nM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
76 6M7K - A A G n/a n/a
77 2HEJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
78 2IPF - FFA C19 H28 O2 C[C@]12CC[....
79 3CV6 ic50 = 50 uM HXS C18 H22 O2 CC[C@@H](c....
80 2IPG - FFA C19 H28 O2 C[C@]12CC[....
81 2P5N - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
82 1XJB Kd = 0.88 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
83 2HDJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
84 4L1W - STR C21 H30 O2 CC(=O)[C@H....
85 4L1X - STR C21 H30 O2 CC(=O)[C@H....
86 1J96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
87 4XO7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
88 3NTY Ki = 0.86 nM 5P3 C13 H9 Cl O3 c1ccc(cc1)....
89 4XO6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
90 1MRQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
91 3C3U Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
92 2IPJ - FFA C19 H28 O2 C[C@]12CC[....
93 5LIW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
94 4JII ic50 = 0.62 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
95 4WEV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
96 4XZL - F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
97 5LIK - W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
98 3O3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
99 1Q5M - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
100 1Q13 - TES C19 H28 O2 C[C@]12CC[....
101 1EKO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
102 1AH0 - SBI C11 H9 F N2 O3 c1cc2c(cc1....
103 1CWN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
104 1AE4 Ki = 3 uM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
105 1AFS - TES C19 H28 O2 C[C@]12CC[....
50% Homology Family (244)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1XF0 - ASD C19 H26 O2 C[C@]12CCC....
2 4XVE ic50 = 2.9 uM WDS C24 H28 N4 O2 S CCCCCN1C(=....
3 1S1R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 4FAM ic50 = 0.013 uM 0SZ C16 H15 N O4 S c1ccc2c(c1....
5 4YVV ic50 = 3.72 uM GBM C23 H28 Cl N3 O5 S COc1ccc(cc....
6 4WDU ic50 = 2.6 uM WDU C11 H8 Cl2 N4 O3 c1cc(ccc1C....
7 4DBS ic50 = 0.08 uM 0HV C17 H12 N2 O4 c1ccc2c(c1....
8 4WDX - WDX C17 H22 N2 O2 Cc1ccc2c(c....
9 4DBW ic50 = 0.1 uM 511 C18 H14 Cl N O4 COc1ccc2c(....
10 4WDT ic50 = 0.29 uM WDT C12 H9 N O5 S c1ccc(cc1)....
11 1RY8 - RUT C27 H30 O16 C[C@H]1[C@....
12 2FGB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 4FAL ic50 = 0.05 uM 0T0 C17 H18 N2 O3 S CNC(=O)c1c....
14 4ZFC ic50 = 19.62 uM GCZ C15 H21 N3 O3 S Cc1ccc(cc1....
15 4H7C ic50 = 0.088 uM 10H C16 H20 N2 O3 S C[C@@H]1CC....
16 4FA3 ic50 = 0.032 uM 0SL C16 H17 N O4 S c1ccc2cc(c....
17 1RY0 - PG2 C20 H32 O5 CCCCC[C@@H....
18 2F38 ic50 = 6 uM 15M C25 H37 N O4 CCNC(=O)CC....
19 4YVX ic50 = 0.85 uM GMR C24 H34 N4 O5 S CCC1=C(CN(....
20 7C7H ic50 = 34 nM FJU C18 H16 N2 O3 [H]/N=C1/C....
21 4HMN ic50 = 0.11 uM 16J C15 H20 Cl N3 O2 c1cc(ccc1N....
22 4WDW - WDW C15 H16 N2 O Cc1ccc2c(c....
23 1ZQ5 Ki = 6.9 nM E04 C25 H33 N O3 CC1(CC[C@@....
24 1S2C Ki ~ 0.14 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
25 6F2U ic50 = 0.44 uM CJ2 C18 H15 F3 N4 O3 COc1ccc(cc....
26 6F78 ic50 = 0.26 uM CVN C15 H8 F6 N2 O2 c1cc(c2c(c....
27 7C7G ic50 = 27 nM FJR C17 H14 N2 O3 [H]/N=C1/C....
28 6GXK - FFW C20 H16 Cl N3 O4 Cc1c(c2cc(....
29 1S1P - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
30 7C7F - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 1K8C - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
32 1Z9A - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
33 1SM9 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
34 1R38 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
35 1MI3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
36 1YE6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
37 1YE4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
38 6F81 - CIT C6 H8 O7 C(C(=O)O)C....
39 1AZ1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
40 2PDK Kd = 270 nM SBI C11 H9 F N2 O3 c1cc2c(cc1....
41 3S3G ic50 = 2.39 uM TLT C15 H15 N O3 Cc1ccc(cc1....
42 4XZI Kd = 8894.2 nM F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
43 6F8O - CIT C6 H8 O7 C(C(=O)O)C....
44 2PDJ Kd = 86.2 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
45 2ACQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
46 2PDN Kd = 3.8 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
47 2PDF Kd = 217 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
48 2PD5 Kd = 37 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
49 2IQD Ki = 25.5 uM LPA C8 H14 O2 S2 C1CSS[C@@H....
50 3LEN Kd = 2.56 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
51 2FZ9 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
52 2IPW Ki = 1 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
53 2IKH ic50 = 4.1 uM LIT C8 H5 N3 O6 S c1cc(oc1c2....
54 6F7R - CIT C6 H8 O7 C(C(=O)O)C....
55 1X98 ic50 = 11 uM FIS C12 H10 F N3 O4 c1cc2c(cc1....
56 2PDP Kd = 2.8 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
57 2PDC Kd = 256.4 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
58 2IKJ Kd = 0.04 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
59 3ONB - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
60 4XZH Kd = 91.1 nM 48I C13 H10 Cl N3 O6 c1cc(c(cc1....
61 2PDL Kd = 588 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
62 3M64 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
63 3ONC - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
64 3P2V Kd = 1.29 uM DOY C17 H15 N O3 S c1ccc(cc1)....
65 3BCJ - FIS C12 H10 F N3 O4 c1cc2c(cc1....
66 2PEV Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
67 1EL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
68 2IKG ic50 = 0.53 uM BTO C12 H11 N3 O5 c1cc(cc(c1....
69 4LAU ic50 = 0.71 uM W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
70 2ACS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
71 1X97 ic50 = 0.57 uM FIR C12 H10 F N3 O4 c1cc2c(cc1....
72 4LAZ ic50 = 1.9 uM 1WW C16 H13 Cl I N O4 c1cc(ccc1C....
73 3Q67 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
74 5OUJ ic50 = 0.35 uM AW8 C20 H15 Cl F N3 O3 CC1=Nc2c(c....
75 2J8T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
76 3G5E ic50 = 7 nM Q74 C17 H10 F3 N3 O2 S c1cc2c(cn(....
77 1ADS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
78 2PDQ Kd = 2 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
79 1US0 ic50 = 30 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
80 3LEP Kd = 0.11 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
81 1PWM - FID C12 H10 F N3 O4 c1cc2c(cc1....
82 1X96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
83 3GHS - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
84 2PDW Kd = 37 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
85 5HA7 Kd = 0.21 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
86 2PDM Kd = 0.4 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
87 4QXI ic50 = 1.3 uM I98 C16 H14 Cl F N2 O4 c1cc(c(cc1....
88 2PDI Kd = 53.2 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
89 2ACU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
90 4QX4 ic50 = 0.097 uM 3E2 C11 H8 N4 O2 S c1ccc2c(c1....
91 3GHT - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
92 2I16 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
93 4IGS ic50 = 0.3 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
94 2FZB - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
95 3LBO Kd = 21.9 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
96 3DN5 ic50 = 0.17 uM 53N C13 H11 N O4 S c1cc(cc(c1....
97 4LB4 ic50 = 0.3 uM 1WX C16 H9 Br Cl F4 N O4 c1cc(c(cc1....
98 3LD5 Kd = 1.19 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
99 2F2K - TGG C14 H21 N3 O10 S C(CC(=O)N[....
100 2DUZ - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
101 4JIR ic50 = 0.021 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
102 3LZ3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
103 2HVO - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
104 2AGT ic50 = 9 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
105 2PDG Kd = 35.5 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
106 2I17 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
107 2PDX Kd = 2.38 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
108 3Q65 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
109 1T41 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
110 2PDB Kd = 97 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
111 6F82 - CIT C6 H8 O7 C(C(=O)O)C....
112 2FZD - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
113 1Z3N ic50 = 5 nM 3NA C18 H11 F3 N2 O2 S c1ccc2c(c1....
114 3T42 Ki = 107 nM 3T4 C17 H12 Cl N3 O6 c1cc(c(cc1....
115 2ACR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
116 2DUX - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
117 2PF8 Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
118 2PDY Kd = 158 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
119 3M4H Kd = 1.01 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
120 3LQG Kd = 0.301 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
121 2FZ8 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
122 2NVC ic50 = 0.14 uM ITA C16 H11 N O9 S c1ccc2c(c1....
123 5OUK ic50 = 0.26 uM AVT C21 H16 F N3 O4 CC1=Nc2c(c....
124 3GHR - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
125 2PFH Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
126 4LBS ic50 = 1.19 uM 4O8 C16 H11 Br Cl F2 N O4 c1cc(c(cc1....
127 3LZ5 Kd = 0.827 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
128 3MB9 Kd = 0.106 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
129 3V36 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
130 1Z89 Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
131 3LQL Kd = 1.64 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
132 1PWL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
133 3U2C ic50 = 0.4 uM SUZ C20 H17 F O3 S CC1=C(c2cc....
134 1T40 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
135 5OU0 ic50 = 0.21 uM AV5 C20 H14 Cl N3 O3 CC1=Nc2c(c....
136 3MC5 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
137 2PDH Kd = 227 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
138 2IKI Kd = 0.032 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
139 2PDU Kd = 2.5 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
140 1Z8A Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
141 3GHU - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
142 2IS7 Ki = 4.4 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
143 1MAR ic50 = 3 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
144 2ISF Ki = 360 uM PAC C8 H8 O2 c1ccc(cc1)....
145 3M0I Kd = 1.85 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
146 2IQ0 Ki = 68.6 uM 6NA C6 H12 O2 CCCCCC(=O)....
147 2DV0 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
148 4LB3 ic50 = 0.19 uM M15 C16 H12 Cl F I N O4 c1cc(c(cc1....
149 2NVD ic50 = 0.55 uM ITB C14 H9 N O7 S c1ccc2c(c1....
150 1IEI ic50 = 44 nM ZES C17 H11 Br Cl F N2 O4 c1cc2c(cc1....
151 2PD9 Kd = 8.3 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
152 2INZ Ki = 3.5 uM OHP C8 H8 O3 c1ccc(c(c1....
153 4LBR ic50 = 1.36 uM 4O9 C16 H11 Cl F2 I N O4 c1cc(c(cc1....
154 2QXW - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
155 1ABN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
156 2HVN - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
157 2HV5 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
158 2INE Ki = 96 uM PAC C8 H8 O2 c1ccc(cc1)....
159 6F84 - CIT C6 H8 O7 C(C(=O)O)C....
160 3V35 Ki = 13.55 uM NTI C12 H9 N3 O5 S CC(=O)Oc1c....
161 3UZZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
162 3DOP - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
163 3CMF - PDN C21 H26 O5 C[C@]12CC(....
164 3CAQ Kd = 528 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
165 3BV7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
166 3UZW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
167 3BUV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
168 3G1R Ki = 2.1 uM FIT C23 H36 N2 O2 C[C@]12CC[....
169 3CAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
170 3COT - STR C21 H30 O2 CC(=O)[C@H....
171 3UZY Ki = 47.1 uM BDT C19 H30 O2 C[C@]12CCC....
172 3BUR Ki = 14.45 uM TES C19 H28 O2 C[C@]12CC[....
173 3UZX - AOX C19 H30 O2 C[C@]12CC[....
174 3CAV - CI2 C21 H32 O2 CC(=O)[C@H....
175 5UXF Kd = 87 nM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
176 6M7K - A A G n/a n/a
177 2HEJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
178 2IPF - FFA C19 H28 O2 C[C@]12CC[....
179 3CV6 ic50 = 50 uM HXS C18 H22 O2 CC[C@@H](c....
180 2IPG - FFA C19 H28 O2 C[C@]12CC[....
181 2P5N - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
182 3WG6 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
183 5Z6T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
184 3H7U Kd = 163 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
185 5AZ1 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
186 1XJB Kd = 0.88 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
187 2HDJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
188 4L1W - STR C21 H30 O2 CC(=O)[C@H....
189 4L1X - STR C21 H30 O2 CC(=O)[C@H....
190 1J96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
191 4XO7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
192 3NTY Ki = 0.86 nM 5P3 C13 H9 Cl O3 c1ccc(cc1)....
193 4XO6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
194 1MRQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
195 3C3U Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
196 2IPJ - FFA C19 H28 O2 C[C@]12CC[....
197 4ICC ic50 = 1 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
198 4GAB ic50 = 33 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
199 5M2F ic50 = 6.1 uM UV8 C24 H27 Br O2 CC(=Cc1ccc....
200 5LIX - MK4 C16 H11 Br3 Cl N O4 c1cc(c(cc1....
201 5LIY - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
202 4JIH ic50 = 0.33 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
203 4XZN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
204 5LIU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
205 4GQG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
206 4I5X ic50 = 0.76 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
207 1ZUA ic50 = 10 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
208 4XZM - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
209 5LIW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
210 4JII ic50 = 0.62 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
211 4WEV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
212 4XZL - F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
213 5LIK - W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
214 3QKZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
215 3O3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
216 1Q5M - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
217 1Q13 - TES C19 H28 O2 C[C@]12CC[....
218 1AH3 - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
219 1AH4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
220 1EKO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
221 1AH0 - SBI C11 H9 F N2 O3 c1cc2c(cc1....
222 2BGS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
223 2VDG - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
224 1ZGD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
225 5JH2 - A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
226 4IJR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
227 4H8N - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
228 3H7R Kd = 584 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
229 1VBJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
230 5ZCM - NDP DTT n/a n/a
231 1VP5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
232 3WCZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
233 1A80 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
234 1M9H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
235 1HQT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
236 3H4G ic50 = 2.5 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
237 3CV7 Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
238 1CWN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
239 1AE4 Ki = 3 uM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
240 4OTK - MLI C3 H2 O4 C(C(=O)[O-....
241 1C9W - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
242 1FRB Kd = 30 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
243 1AFS - TES C19 H28 O2 C[C@]12CC[....
244 3KRB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: A A G ; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: A A G ; Similar ligands found: 1
No: Ligand Similarity coefficient
1 A A G 1.0000
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5UXF; Ligand: 2BA; 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: 5uxf.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
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