Receptor
PDB id Resolution Class Description Source Keywords
2H9I 2.2 Å EC: 1.3.1.9 MYCOBACTERIUM TUBERCULOSIS INHA BOUND WITH ETH-NAD ADDUCT MYCOBACTERIUM TUBERCULOSIS INHA ETHIONAMIDE ETH TUBERCULOSIS OXIDOREDUCTASE
Ref.: MECHANISM OF THIOAMIDE DRUG ACTION AGAINST TUBERCUL LEPROSY. J.EXP.MED. V. 204 73 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EAD A:300;
Valid;
none;
submit data
798.588 C29 H36 N8 O15 P2 CCc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OHU 1.6 Å EC: 1.3.1.9 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS INHA IN COMP INHIBITOR PT92 MYCOBACTERIUM TUBERCULOSIS CATALYSIS INHIBITION SLOW-ONSET INHIBITION INDUCED-FIT CONFORMATIONAL CHANGE SIMULATION BINDING PATHWAY BINDINGOXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: A STRUCTURAL AND ENERGETIC MODEL FOR THE SLOW-ONSET INHIBITION OF THE MYCOBACTERIUM TUBERCULOSIS ENOYL-REDUCTASE INHA. ACS CHEM.BIOL. V. 9 986 2014
Members (65)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 5CPB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 5MTR Ki = 350 nM XT0 C21 H20 N4 O2 c1ccc(c(c1....
3 4BGI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 4OHU Ki = 0.2 nM 2TK C18 H21 Br O2 CCCCCCc1cc....
5 4OIM Ki = 2.14 nM JUS C19 H21 N O2 CCCCCCc1cc....
6 2IDZ Kd < 0.4 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
7 2AQH Kd = 14.9 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 6EP8 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 4BII - PYW C27 H32 N4 O8 CC/C(=C1/C....
10 3FNG ic50 = 110 nM JPL C19 H20 Cl2 O2 c1cc(c(cc1....
11 2H9I - EAD C29 H36 N8 O15 P2 CCc1cc(ccn....
12 5OIC ic50 < 1 mM 9VQ C11 H12 N2 O c1cnn(c1)C....
13 1ENY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 2NSD ic50 = 5.16 uM 4PI C20 H23 N O Cc1ccc(cc1....
15 2X23 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
16 5G0U ic50 = 0.297 uM 9CV C30 H31 F N6 O2 CNC(=O)c1c....
17 4TRN - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
18 5OIM ic50 = 790 uM 9VZ C11 H15 N O2 S CCOC(=O)[C....
19 2X22 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
20 4DQU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
21 2IE0 - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
22 4U0J ic50 = 10.66 uM 566 C17 H22 N2 O2 c1ccc(cc1)....
23 4COD ic50 = 34 nM KV1 C23 H27 N5 O4 CCc1cc(n(n....
24 5COQ Ki = 427.5 nM TCU C19 H24 O2 CCCCCCc1cc....
25 2AQ8 Kd = 2.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
26 4TZK ic50 = 0.39 uM 641 C17 H20 Cl2 N2 O2 c1c(cc(cc1....
27 4QXM ic50 = 0.05 uM 713 C20 H19 Cl F N3 O Cc1cc(n(n1....
28 4BGE - PYW C27 H32 N4 O8 CC/C(=C1/C....
29 2PR2 Ki = 130 nM DG1 C27 H33 N8 O18 P3 c1cnccc1C(....
30 5OIR Kd = 6.3 uM 9W8 C16 H20 N4 O CC1=CC(=O)....
31 2NTJ Ki = 2 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
32 5G0W ic50 = 16.3 uM 9NU C32 H40 N6 O5 C[C@H]([C@....
33 5MTP Ki = 610 nM 53K C22 H19 N3 O2 Cc1ccccc1O....
34 4TRJ ic50 = 0.89 uM 665 C17 H21 Br N2 O2 c1cc(cc(c1....
35 3FNF ic50 = 51 nM JPM C19 H14 Cl2 O2 c1ccc(cc1)....
36 4BQR ic50 = 0.2 uM IBH C16 H14 F2 N4 O2 S2 Cc1csc(n1)....
37 5VRM - 9JJ C35 H37 B F3 N7 O17 P2 B1(c2cc(cc....
38 4BQP Kd = 13.7 nM VMY C18 H16 F2 N6 O S2 Cc1csc(n1)....
39 5OIS ic50 = 500 nM 9WK C19 H18 Cl F N4 O Cc1cc(n(n1....
40 4OXK Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
41 5UGU Ki = 370 nM XTV C19 H16 N4 O2 c1ccc(c(c1....
42 5OIP ic50 = 79 uM 9WE C16 H20 N6 O c1cc(cnc1)....
43 4OYR Ki = 0.96 nM 1US C18 H21 Cl O2 CCCCCCc1cc....
44 4DTI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
45 3OF2 Kd = 4.7 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
46 3OEY Kd = 3.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 2AQI Kd = 32 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
48 5G0S ic50 = 0.065 uM EEH C33 H40 N4 O4 S Cc1c2ccccc....
49 2NV6 ic50 = 323 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
50 4U0K ic50 = 0.97 uM 744 C18 H23 Cl N2 O2 Cc1ccc(cc1....
51 4DRE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
52 4TRO Ki = 0.75 nM NAD ZID n/a n/a
53 2AQK Kd = 23 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
54 5OIF ic50 = 500 uM 9W5 C11 H13 N3 Cc1cc(n(n1....
55 5G0V ic50 = 5.917 uM JDD C24 H28 N6 O2 CNC(=O)CN(....
56 5G0T ic50 = 0.057 uM S72 C29 H35 F N6 O3 Cc1c(nnn1C....
57 2NTV Ki = 11 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
58 4OXY Ki = 129 nM 1TN C18 H21 N O4 CCCCCCc1cc....
59 2IEB - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
60 3FNE ic50 = 29 nM 8PC C18 H13 Cl2 N O2 c1ccnc(c1)....
61 2B35 Ki = 0.22 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
62 4TZT ic50 = 23.12 uM 468 C18 H23 Cl N2 O2 Cc1c(cccc1....
63 4OXN Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
64 5CP8 Ki = 1570.6 nM TCU C19 H24 O2 CCCCCCc1cc....
65 3OEW Kd = 1.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (65)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5CPB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 5MTR Ki = 350 nM XT0 C21 H20 N4 O2 c1ccc(c(c1....
3 4BGI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 4OHU Ki = 0.2 nM 2TK C18 H21 Br O2 CCCCCCc1cc....
5 4OIM Ki = 2.14 nM JUS C19 H21 N O2 CCCCCCc1cc....
6 2IDZ Kd < 0.4 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
7 2AQH Kd = 14.9 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 6EP8 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 4BII - PYW C27 H32 N4 O8 CC/C(=C1/C....
10 3FNG ic50 = 110 nM JPL C19 H20 Cl2 O2 c1cc(c(cc1....
11 2H9I - EAD C29 H36 N8 O15 P2 CCc1cc(ccn....
12 5OIC ic50 < 1 mM 9VQ C11 H12 N2 O c1cnn(c1)C....
13 1ENY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 2NSD ic50 = 5.16 uM 4PI C20 H23 N O Cc1ccc(cc1....
15 2X23 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
16 5G0U ic50 = 0.297 uM 9CV C30 H31 F N6 O2 CNC(=O)c1c....
17 4TRN - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
18 5OIM ic50 = 790 uM 9VZ C11 H15 N O2 S CCOC(=O)[C....
19 2X22 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
20 4DQU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
21 2IE0 - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
22 4U0J ic50 = 10.66 uM 566 C17 H22 N2 O2 c1ccc(cc1)....
23 4COD ic50 = 34 nM KV1 C23 H27 N5 O4 CCc1cc(n(n....
24 5COQ Ki = 427.5 nM TCU C19 H24 O2 CCCCCCc1cc....
25 2AQ8 Kd = 2.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
26 4TZK ic50 = 0.39 uM 641 C17 H20 Cl2 N2 O2 c1c(cc(cc1....
27 4QXM ic50 = 0.05 uM 713 C20 H19 Cl F N3 O Cc1cc(n(n1....
28 4BGE - PYW C27 H32 N4 O8 CC/C(=C1/C....
29 2PR2 Ki = 130 nM DG1 C27 H33 N8 O18 P3 c1cnccc1C(....
30 5OIR Kd = 6.3 uM 9W8 C16 H20 N4 O CC1=CC(=O)....
31 2NTJ Ki = 2 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
32 5G0W ic50 = 16.3 uM 9NU C32 H40 N6 O5 C[C@H]([C@....
33 5MTP Ki = 610 nM 53K C22 H19 N3 O2 Cc1ccccc1O....
34 4TRJ ic50 = 0.89 uM 665 C17 H21 Br N2 O2 c1cc(cc(c1....
35 3FNF ic50 = 51 nM JPM C19 H14 Cl2 O2 c1ccc(cc1)....
36 4BQR ic50 = 0.2 uM IBH C16 H14 F2 N4 O2 S2 Cc1csc(n1)....
37 5VRM - 9JJ C35 H37 B F3 N7 O17 P2 B1(c2cc(cc....
38 4BQP Kd = 13.7 nM VMY C18 H16 F2 N6 O S2 Cc1csc(n1)....
39 5OIS ic50 = 500 nM 9WK C19 H18 Cl F N4 O Cc1cc(n(n1....
40 4OXK Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
41 5UGU Ki = 370 nM XTV C19 H16 N4 O2 c1ccc(c(c1....
42 5OIP ic50 = 79 uM 9WE C16 H20 N6 O c1cc(cnc1)....
43 4OYR Ki = 0.96 nM 1US C18 H21 Cl O2 CCCCCCc1cc....
44 4DTI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
45 3OF2 Kd = 4.7 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
46 3OEY Kd = 3.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 2AQI Kd = 32 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
48 5G0S ic50 = 0.065 uM EEH C33 H40 N4 O4 S Cc1c2ccccc....
49 2NV6 ic50 = 323 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
50 4U0K ic50 = 0.97 uM 744 C18 H23 Cl N2 O2 Cc1ccc(cc1....
51 4DRE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
52 4TRO Ki = 0.75 nM NAD ZID n/a n/a
53 2AQK Kd = 23 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
54 5OIF ic50 = 500 uM 9W5 C11 H13 N3 Cc1cc(n(n1....
55 5G0V ic50 = 5.917 uM JDD C24 H28 N6 O2 CNC(=O)CN(....
56 5G0T ic50 = 0.057 uM S72 C29 H35 F N6 O3 Cc1c(nnn1C....
57 2NTV Ki = 11 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
58 4OXY Ki = 129 nM 1TN C18 H21 N O4 CCCCCCc1cc....
59 2IEB - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
60 3FNE ic50 = 29 nM 8PC C18 H13 Cl2 N O2 c1ccnc(c1)....
61 2B35 Ki = 0.22 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
62 4TZT ic50 = 23.12 uM 468 C18 H23 Cl N2 O2 Cc1c(cccc1....
63 4OXN Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
64 5CP8 Ki = 1570.6 nM TCU C19 H24 O2 CCCCCCc1cc....
65 3OEW Kd = 1.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (143)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3PJD ic50 = 380 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
2 1QSG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 1DFG - NAD NDT n/a n/a
4 1I30 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1DFH - NAD TDB n/a n/a
6 1QG6 Kd = 22 pM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
7 4CV2 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
8 4D46 - J47 C13 H7 Br Cl N O2 c1cc(c(cc1....
9 1C14 ic50 = 120 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
10 1LXC ic50 = 0.37 uM AYM C19 H20 N4 O Cn1c2ccccc....
11 1MFP ic50 = 0.07 uM IDN C22 H22 N4 O2 Cn1cc(c2c1....
12 4CV3 Ki = 7 nM VT4 C19 H25 N O2 CCCCCCC1=C....
13 1DFI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 1D8A - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
15 3PJE ic50 = 470 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
16 1LX6 - ZAM C22 H26 N4 O2 CC(=O)N(C)....
17 3PJF ic50 = 68500 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
18 4BNK Ki = 1.42 nM FPL C12 H9 F O2 c1ccc(cc1)....
19 4ALI - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
20 4CV0 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
21 4D41 Ki = 0.05 nM JA1 C18 H21 N O4 CCCCCCc1cc....
22 4BNG Ki = 0.04 nM 5PP C17 H20 O2 CCCCCc1ccc....
23 4BNL Ki = 110 pM W1G C15 H14 O2 C=CCc1ccc(....
24 4D45 Ki = 0.17 nM J47 C13 H7 Br Cl N O2 c1cc(c(cc1....
25 4BNM - TCU C19 H24 O2 CCCCCCc1cc....
26 4ALK - GLU C5 H9 N O4 C(CC(=O)O)....
27 3GR6 Kd = 18.6 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 4BNH Ki = 10 pM 6PN C18 H22 O2 CCCCCCc1cc....
29 4BNI Ki = 120 pM P1F C18 H23 N O2 CCCCCCc1cc....
30 4BNN Ki = 120 pM JUS C19 H21 N O2 CCCCCCc1cc....
31 4CV1 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
32 4BNJ Ki = 380 pM MJ5 C13 H12 O2 Cc1ccc(c(c....
33 4FS3 Ki = 12.8 nM 0WE C22 H23 N3 O3 Cc1c2ccccc....
34 4D44 Ki = 0.35 nM JA3 C13 H11 F2 N O2 CCc1cc(c(c....
35 4D43 Ki = 0.75 nM 9W7 C14 H11 Cl F N O4 CCc1cc(c(c....
36 4ALJ - GLU C5 H9 N O4 C(CC(=O)O)....
37 4BNF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
38 4D42 Ki = 0.01 nM W0I C18 H21 F O2 CCCCCCc1cc....
39 5CPB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 5MTR Ki = 350 nM XT0 C21 H20 N4 O2 c1ccc(c(c1....
41 4BGI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
42 4OHU Ki = 0.2 nM 2TK C18 H21 Br O2 CCCCCCc1cc....
43 4OIM Ki = 2.14 nM JUS C19 H21 N O2 CCCCCCc1cc....
44 2IDZ Kd < 0.4 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
45 2AQH Kd = 14.9 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
46 6EP8 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 4BII - PYW C27 H32 N4 O8 CC/C(=C1/C....
48 3FNG ic50 = 110 nM JPL C19 H20 Cl2 O2 c1cc(c(cc1....
49 2H9I - EAD C29 H36 N8 O15 P2 CCc1cc(ccn....
50 5OIC ic50 < 1 mM 9VQ C11 H12 N2 O c1cnn(c1)C....
51 1ENY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
52 2NSD ic50 = 5.16 uM 4PI C20 H23 N O Cc1ccc(cc1....
53 2X23 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
54 5G0U ic50 = 0.297 uM 9CV C30 H31 F N6 O2 CNC(=O)c1c....
55 4TRN - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
56 5OIM ic50 = 790 uM 9VZ C11 H15 N O2 S CCOC(=O)[C....
57 2X22 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
58 4DQU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
59 2IE0 - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
60 4U0J ic50 = 10.66 uM 566 C17 H22 N2 O2 c1ccc(cc1)....
61 4COD ic50 = 34 nM KV1 C23 H27 N5 O4 CCc1cc(n(n....
62 5COQ Ki = 427.5 nM TCU C19 H24 O2 CCCCCCc1cc....
63 2AQ8 Kd = 2.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
64 4TZK ic50 = 0.39 uM 641 C17 H20 Cl2 N2 O2 c1c(cc(cc1....
65 4QXM ic50 = 0.05 uM 713 C20 H19 Cl F N3 O Cc1cc(n(n1....
66 4BGE - PYW C27 H32 N4 O8 CC/C(=C1/C....
67 2PR2 Ki = 130 nM DG1 C27 H33 N8 O18 P3 c1cnccc1C(....
68 5OIR Kd = 6.3 uM 9W8 C16 H20 N4 O CC1=CC(=O)....
69 2NTJ Ki = 2 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
70 5G0W ic50 = 16.3 uM 9NU C32 H40 N6 O5 C[C@H]([C@....
71 5MTP Ki = 610 nM 53K C22 H19 N3 O2 Cc1ccccc1O....
72 4TRJ ic50 = 0.89 uM 665 C17 H21 Br N2 O2 c1cc(cc(c1....
73 3FNF ic50 = 51 nM JPM C19 H14 Cl2 O2 c1ccc(cc1)....
74 4BQR ic50 = 0.2 uM IBH C16 H14 F2 N4 O2 S2 Cc1csc(n1)....
75 5VRM - 9JJ C35 H37 B F3 N7 O17 P2 B1(c2cc(cc....
76 4BQP Kd = 13.7 nM VMY C18 H16 F2 N6 O S2 Cc1csc(n1)....
77 5OIS ic50 = 500 nM 9WK C19 H18 Cl F N4 O Cc1cc(n(n1....
78 4OXK Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
79 5UGU Ki = 370 nM XTV C19 H16 N4 O2 c1ccc(c(c1....
80 5OIP ic50 = 79 uM 9WE C16 H20 N6 O c1cc(cnc1)....
81 4OYR Ki = 0.96 nM 1US C18 H21 Cl O2 CCCCCCc1cc....
82 4DTI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
83 3OF2 Kd = 4.7 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
84 3OEY Kd = 3.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
85 2AQI Kd = 32 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
86 5G0S ic50 = 0.065 uM EEH C33 H40 N4 O4 S Cc1c2ccccc....
87 2NV6 ic50 = 323 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
88 4U0K ic50 = 0.97 uM 744 C18 H23 Cl N2 O2 Cc1ccc(cc1....
89 4DRE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
90 4TRO Ki = 0.75 nM NAD ZID n/a n/a
91 2AQK Kd = 23 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
92 5OIF ic50 = 500 uM 9W5 C11 H13 N3 Cc1cc(n(n1....
93 5G0V ic50 = 5.917 uM JDD C24 H28 N6 O2 CNC(=O)CN(....
94 5G0T ic50 = 0.057 uM S72 C29 H35 F N6 O3 Cc1c(nnn1C....
95 2NTV Ki = 11 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
96 4OXY Ki = 129 nM 1TN C18 H21 N O4 CCCCCCc1cc....
97 2IEB - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
98 3FNE ic50 = 29 nM 8PC C18 H13 Cl2 N O2 c1ccnc(c1)....
99 2B35 Ki = 0.22 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
100 4TZT ic50 = 23.12 uM 468 C18 H23 Cl N2 O2 Cc1c(cccc1....
101 4OXN Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
102 5CP8 Ki = 1570.6 nM TCU C19 H24 O2 CCCCCCc1cc....
103 3OEW Kd = 1.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
104 1D7O - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
105 1CWU - NAD TDB n/a n/a
106 1ENO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
107 4BKU - 1S5 C19 H26 N2 O2 CCCCCCC1=C....
108 5I8W Ki = 55 nM 69H C19 H23 F O2 CCCCCCc1cc....
109 5I9M Ki = 55 nM 69K C14 H14 F N O2 CCc1cc(c(c....
110 5I8Z Ki = 158 nM JA1 C18 H21 N O4 CCCCCCc1cc....
111 5I7S Ki = 32 nM E9P C14 H14 O2 CCc1ccc(c(....
112 5I9L Ki = 153 nM 9W7 C14 H11 Cl F N O4 CCc1cc(c(c....
113 2WYV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
114 2WYW - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
115 2ZTV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
116 3LT4 Ki = 0.1 uM FB4 C12 H9 Cl2 N O2 c1cc(c(cc1....
117 3AM4 ic50 = 97 nM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
118 2O2Y Ki = 0.4 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
119 1VRW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
120 1UH5 - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
121 3AM3 Ki = 28 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
122 3LT1 Ki = 0.32 uM FT2 C13 H9 Cl3 O2 c1cc(c(cc1....
123 4IGE ic50 = 0.25 uM CHJ C16 H11 Cl O4 CC1=CC(=O)....
124 2OL4 ic50 = 440 nM JPN C21 H18 Cl2 O2 c1ccc(cc1)....
125 3LT0 Ki = 0.18 uM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
126 3AM5 Ki = 38 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
127 4IGF ic50 = 6 uM CHV C15 H9 Cl O5 c1cc2c(cc1....
128 1ZK1 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
129 2WSB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
130 5CG1 - NAD BBN n/a n/a
131 5CG2 - NAD CJ3 n/a n/a
132 5OVL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
133 5YCS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
134 2QIO ic50 = 3.6 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
135 3OJF ic50 = 0.06 uM IMJ C23 H24 N4 O2 Cc1c(c2ccc....
136 5YCR - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
137 3OIG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
138 4O1M - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
139 3OID - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
140 2PD4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
141 2PD3 - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
142 1EDO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
143 4Q9N ic50 = 0.95 uM 0WE C22 H23 N3 O3 Cc1c2ccccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: EAD; Similar ligands found: 180
No: Ligand ECFP6 Tc MDL keys Tc
1 EAD 1 1
2 P1H 0.884298 0.975
3 1DG 0.664179 0.949367
4 DG1 0.664179 0.949367
5 80F 0.636364 0.915663
6 NAI 0.609375 0.961538
7 AP0 0.587786 0.949367
8 NAJ PZO 0.583942 0.901235
9 NAX 0.572519 0.95
10 NAJ PYZ 0.556338 0.858824
11 A2D 0.553571 0.897436
12 0WD 0.539568 0.949367
13 TXD 0.537313 0.888889
14 6V0 0.537313 0.949367
15 AR6 0.533898 0.873418
16 APR 0.533898 0.873418
17 TXE 0.533333 0.9125
18 BA3 0.530435 0.897436
19 B4P 0.525862 0.897436
20 ADP 0.525862 0.873418
21 AP5 0.525862 0.897436
22 HEJ 0.525424 0.873418
23 ATP 0.525424 0.873418
24 3OD 0.523438 0.898734
25 5FA 0.521008 0.873418
26 AQP 0.521008 0.873418
27 ANP 0.520661 0.851852
28 M33 0.516949 0.886076
29 DQV 0.514925 0.910256
30 A22 0.512 0.886076
31 AT4 0.508475 0.841463
32 AN2 0.508475 0.8625
33 PRX 0.508333 0.851852
34 OAD 0.507812 0.898734
35 9X8 0.507812 0.853659
36 NDP 0.507143 0.949367
37 ADJ 0.507143 0.880952
38 CA0 0.504202 0.875
39 AGS 0.504132 0.831325
40 AD9 0.504132 0.851852
41 SAP 0.504132 0.831325
42 5AL 0.504065 0.886076
43 ADQ 0.503937 0.875
44 4AD 0.503937 0.876543
45 NXX 0.50365 0.8875
46 UP5 0.50365 0.924051
47 DND 0.50365 0.8875
48 ACP 0.5 0.851852
49 ACQ 0.495935 0.851852
50 A1R 0.492188 0.843373
51 PAJ 0.492188 0.845238
52 ADX 0.491667 0.793103
53 00A 0.488372 0.843373
54 50T 0.487603 0.839506
55 ABM 0.487179 0.85
56 AMP 0.486957 0.848101
57 A 0.486957 0.848101
58 4TC 0.485714 0.901235
59 OOB 0.484375 0.886076
60 8QN 0.484375 0.886076
61 SRP 0.484127 0.864198
62 6YZ 0.484127 0.851852
63 TAT 0.483871 0.841463
64 T99 0.483871 0.841463
65 CNA 0.482517 0.911392
66 A3R 0.48062 0.843373
67 B5M 0.477612 0.876543
68 1ZZ 0.477273 0.825581
69 PTJ 0.477273 0.833333
70 ATF 0.47619 0.841463
71 NPW 0.475524 0.938272
72 25L 0.473684 0.886076
73 5SV 0.472868 0.811765
74 PR8 0.469697 0.813953
75 B5V 0.469697 0.864198
76 WAQ 0.469697 0.821429
77 AMO 0.469231 0.8875
78 OMR 0.468085 0.837209
79 B5Y 0.466667 0.876543
80 TXA 0.466165 0.8875
81 ME8 0.466165 0.825581
82 DLL 0.465649 0.886076
83 T5A 0.465278 0.939024
84 48N 0.464286 0.855422
85 3UK 0.462121 0.875
86 NZQ 0.462069 0.9375
87 25A 0.461538 0.873418
88 TYR AMP 0.459854 0.853659
89 APC 0.459677 0.841463
90 9SN 0.459259 0.833333
91 F2R 0.458904 0.806818
92 LAD 0.458647 0.823529
93 G3A 0.456522 0.855422
94 FA5 0.455882 0.8875
95 YAP 0.455882 0.876543
96 NAD 0.455782 0.886076
97 NB8 0.455224 0.855422
98 BIS 0.455224 0.821429
99 AHX 0.454545 0.855422
100 AP2 0.454545 0.841463
101 A12 0.454545 0.841463
102 DAL AMP 0.453846 0.8625
103 AFH 0.453237 0.823529
104 G5P 0.453237 0.855422
105 A4P 0.451389 0.872093
106 ZID 0.45098 0.875
107 9ZA 0.450382 0.843373
108 9ZD 0.450382 0.843373
109 GTA 0.45 0.847059
110 A3D 0.449664 0.898734
111 TYM 0.447552 0.8875
112 NAE 0.447368 0.876543
113 SRA 0.445378 0.807229
114 NAQ 0.444444 0.878049
115 RBY 0.444444 0.841463
116 UPA 0.444444 0.9125
117 ADV 0.444444 0.841463
118 YLP 0.443662 0.827586
119 AU1 0.443548 0.851852
120 4UU 0.442857 0.924051
121 TXP 0.442177 0.878049
122 4UW 0.440559 0.91358
123 FNK 0.439759 0.853933
124 NJP 0.439189 0.876543
125 4UV 0.438849 0.924051
126 GAP 0.4375 0.829268
127 LAQ 0.43662 0.784091
128 NMN AMP PO4 0.436242 0.924051
129 COD 0.436242 0.8
130 SON 0.435484 0.841463
131 139 0.435374 0.902439
132 A2R 0.435115 0.8625
133 YLC 0.434483 0.847059
134 YLB 0.434483 0.827586
135 FYA 0.433824 0.8625
136 ADP PO3 0.433071 0.848101
137 7MD 0.432624 0.825581
138 GA7 0.432624 0.864198
139 AYB 0.432432 0.818182
140 MAP 0.431818 0.831325
141 XAH 0.431655 0.804598
142 M24 0.431373 0.813953
143 62F 0.431138 0.825581
144 FB0 0.428571 0.774194
145 5AS 0.427419 0.75
146 YLA 0.425676 0.806818
147 DZD 0.423841 0.845238
148 9K8 0.423358 0.726316
149 FDA 0.423313 0.862069
150 F2N 0.422857 0.863636
151 ARG AMP 0.422535 0.775281
152 PAP 0.421875 0.860759
153 MYR AMP 0.42029 0.804598
154 ADP ALF 0.419847 0.788235
155 ALF ADP 0.419847 0.788235
156 ADP BMA 0.419118 0.851852
157 ADP VO4 0.416667 0.839506
158 VO4 ADP 0.416667 0.839506
159 NDE 0.416149 0.864198
160 A A 0.416058 0.85
161 7MC 0.414966 0.827586
162 BT5 0.414474 0.777778
163 2A5 0.414062 0.807229
164 LMS 0.413223 0.752809
165 6FA 0.412121 0.827586
166 NDC 0.411043 0.833333
167 ATR 0.410853 0.848101
168 TAD 0.409722 0.823529
169 7D4 0.409449 0.795181
170 ITT 0.409449 0.825
171 IOT 0.409396 0.777778
172 XNP 0.407895 0.925926
173 SFD 0.407186 0.727273
174 ATP A A A 0.404255 0.860759
175 YLY 0.403846 0.797753
176 JB6 0.402878 0.821429
177 PPS 0.401515 0.772727
178 ARU 0.40146 0.802326
179 ODP 0.401316 0.890244
180 7D3 0.4 0.795181
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OHU; Ligand: NAD; 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: 4ohu.bio1) has 56 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4OHU; Ligand: NAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4ohu.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4OHU; Ligand: 2TK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4ohu.bio1) has 56 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4OHU; Ligand: NAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4ohu.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4OHU; Ligand: 2TK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4ohu.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4OHU; Ligand: 2TK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4ohu.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4OHU; Ligand: NAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4ohu.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4OHU; Ligand: 2TK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4ohu.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
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