Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2BA A:401;
 Valid;
 none;
 Kd = 87 nM
658.412 C20 H24 N10 O12 P2 c1nc(...
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: 2BA; Similar ligands found: 106
No: Ligand ECFP6 Tc MDL keys Tc
1 2BA 1 1
2 CMP 1 0.984848
3 RP1 0.757143 0.915493
4 SP1 0.757143 0.915493
5 1YD 0.727273 0.916667
6 4BW 0.727273 0.916667
7 1SY 0.653061 0.916667
8 1OR 0.635294 0.797468
9 4UR 0.626263 0.916667
10 7CH 0.580247 0.969697
11 6SX 0.573171 0.939394
12 6SZ 0.559524 0.970149
13 N6S 0.535354 0.901408
14 N6R 0.535354 0.901408
15 PCG 0.534091 0.902778
16 35G 0.534091 0.902778
17 C2E 0.534091 0.916667
18 1YC 0.53 0.888889
19 AF2 AF2 AF2 AF2 AF2 AF2 0.517647 0.859155
20 Y3J 0.506667 0.742857
21 RAB 0.5 0.814286
22 5CD 0.5 0.8
23 ADN 0.5 0.814286
24 ACK 0.5 0.884058
25 XYA 0.5 0.814286
26 6SW 0.494382 0.914286
27 5AD 0.493151 0.764706
28 5N5 0.486842 0.788732
29 75G 0.483146 0.878378
30 A4D 0.480519 0.788732
31 NWW 0.480519 0.753623
32 M2T 0.475 0.727273
33 MTA 0.469136 0.767123
34 CC5 0.466667 0.838235
35 EP4 0.4625 0.746667
36 DTA 0.45679 0.805556
37 QQX 0.452381 0.824324
38 A 0.447059 0.914286
39 QQY 0.447059 0.835616
40 AMP 0.447059 0.914286
41 LMS 0.447059 0.8
42 AMP MG 0.44186 0.9
43 3DH 0.440476 0.767123
44 NWQ 0.440476 0.732394
45 N5O 0.436782 0.733333
46 3AM 0.435294 0.9
47 KT2 0.434783 0.916667
48 45A 0.431818 0.888889
49 A2D 0.431818 0.942857
50 J7C 0.431818 0.74026
51 ABM 0.431818 0.888889
52 ZAS 0.430233 0.76
53 7D7 0.428571 0.760563
54 S4M 0.426966 0.658824
55 SRA 0.425287 0.864865
56 6RE 0.425287 0.730769
57 3AD 0.425 0.826087
58 2AM 0.423529 0.887324
59 A12 0.422222 0.878378
60 AP2 0.422222 0.878378
61 MAO 0.422222 0.731707
62 BA3 0.422222 0.942857
63 DSH 0.420455 0.717949
64 A3G 0.420455 0.77027
65 NEC 0.420455 0.716216
66 AOC 0.420455 0.791667
67 OZV 0.42 0.915493
68 SFG 0.419355 0.743243
69 6JR 0.419048 0.942029
70 ADP 0.417582 0.915493
71 AP5 0.417582 0.942857
72 B4P 0.417582 0.942857
73 5AS 0.417582 0.752941
74 KL2 0.416667 0.833333
75 A3N 0.41573 0.756757
76 APC 0.414894 0.878378
77 AN2 0.413043 0.902778
78 SON 0.413043 0.878378
79 AT4 0.413043 0.878378
80 ADP MG 0.413043 0.914286
81 ADP BEF 0.413043 0.914286
82 EEM 0.412371 0.682927
83 LQJ 0.411215 0.942857
84 GJV 0.411111 0.721519
85 N5A 0.411111 0.706667
86 GGZ 0.41 0.797468
87 OVE 0.409091 0.851351
88 AU1 0.408602 0.890411
89 CA0 0.408602 0.890411
90 ADX 0.408602 0.822785
91 M33 0.408602 0.902778
92 A3P 0.406593 0.942029
93 ACP 0.404255 0.890411
94 5X8 0.404255 0.756757
95 KG4 0.404255 0.890411
96 ATP 0.404255 0.915493
97 50T 0.404255 0.876712
98 HEJ 0.404255 0.915493
99 SAM 0.402062 0.682927
100 0UM 0.401961 0.691358
101 NWZ 0.4 0.717949
102 AR6 0.4 0.915493
103 AQP 0.4 0.915493
104 5FA 0.4 0.915493
105 APR 0.4 0.915493
106 PRX 0.4 0.864865
Similar Ligands (3D)
Ligand no: 1; Ligand: 2BA; Similar ligands found: 3
No: Ligand Similarity coefficient
1 5GP 5GP 0.9723
2 G G 0.9000
3 A A 0.8887
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
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