Receptor
PDB id Resolution Class Description Source Keywords
5VRM 2.5 Å EC: 1.3.1.9 CRYSTAL STRUCTURE OF THE INHA FROM MYCOBACTERIUM TUBERCULOSI COMPLEX WITH AN12855, EBSI 4333. MYCOBACTERIUM TUBERCULOSIS (STRAIN CDCOSHKOSH) INHA ENOYL-ACYL REDUCTASE TUBERCULOSIS OXIDOREDUCTASE
Ref.: DISCOVERY OF A COFACTOR-INDEPENDENT INHIBITOR OFMYCOBACTERIUM TUBERCULOSISINHA. LIFE SCI ALLIANCE V. 1 00025 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9JJ C:300;
B:300;
A:300;
D:300;
Valid;
Valid;
Valid;
Valid;
none;
none;
Atoms found LESS than expected: % Diff = 0.323;
none;
submit data
957.459 C35 H37 B F3 N7 O17 P2 B1(c2...
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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: 9JJ; Similar ligands found: 101
No: Ligand ECFP6 Tc MDL keys Tc
1 9JJ 1 1
2 NAD 0.546053 0.898734
3 DND 0.533784 0.9
4 NXX 0.533784 0.9
5 CNA 0.532895 0.9
6 A3D 0.490566 0.8875
7 NAP 0.481707 0.8875
8 DQV 0.473684 0.898734
9 A2D 0.466165 0.886076
10 NHD 0.459627 0.898734
11 OAD 0.455782 0.864198
12 AMP NAD 0.450617 0.875
13 3OD 0.449664 0.864198
14 BA3 0.448529 0.886076
15 A22 0.448276 0.875
16 AP5 0.445255 0.886076
17 B4P 0.445255 0.886076
18 NFD 0.445122 0.925
19 AR6 0.442857 0.8625
20 APR 0.442857 0.8625
21 AN2 0.442029 0.851852
22 BIS 0.44 0.878049
23 AGS 0.439716 0.821429
24 SAP 0.439716 0.821429
25 M33 0.438849 0.851852
26 ATF 0.4375 0.9
27 9X8 0.436242 0.821429
28 ATP 0.435714 0.8625
29 HEJ 0.435714 0.8625
30 NJP 0.435583 0.9125
31 OOB 0.435374 0.875
32 ADP 0.434783 0.8625
33 OMR 0.433962 0.786517
34 WAQ 0.433333 0.811765
35 NA0 0.432749 0.876543
36 5FA 0.432624 0.8625
37 AQP 0.432624 0.8625
38 AT4 0.431655 0.831325
39 AD9 0.429577 0.864198
40 00A 0.42953 0.878049
41 ZID 0.429412 0.911392
42 CA0 0.428571 0.864198
43 NAX 0.427673 0.825581
44 NAE 0.426035 0.888889
45 ACP 0.425532 0.841463
46 50T 0.425532 0.851852
47 N01 0.42515 0.875
48 9SN 0.424837 0.91358
49 NAQ 0.423529 0.86747
50 ABM 0.423358 0.817073
51 A3R 0.422819 0.811765
52 PAJ 0.422819 0.813953
53 A1R 0.422819 0.811765
54 ADQ 0.422819 0.864198
55 8ID 0.42236 0.925926
56 BT5 0.421687 0.75
57 1ZZ 0.421053 0.775281
58 NAJ 0.420732 0.875
59 DLL 0.42 0.875
60 6V0 0.41875 0.845238
61 TAP 0.418605 0.833333
62 NGD 0.417178 0.879518
63 TXE 0.416149 0.855422
64 COD 0.415663 0.752688
65 LAQ 0.415094 0.775281
66 NDE 0.414773 0.9
67 ANP 0.413793 0.841463
68 ACQ 0.413793 0.841463
69 FA5 0.412903 0.853659
70 YAP 0.412903 0.865854
71 FYA 0.411765 0.829268
72 5AL 0.410959 0.851852
73 AHX 0.410596 0.823529
74 NAI 0.409938 0.855422
75 F2R 0.409639 0.777778
76 25L 0.409091 0.875
77 ADX 0.408451 0.784091
78 3UK 0.407895 0.8875
79 NDO 0.406977 0.8875
80 8QN 0.406667 0.851852
81 139 0.406061 0.825581
82 SRP 0.405405 0.831325
83 6YZ 0.405405 0.841463
84 PR8 0.405229 0.784091
85 B5V 0.405229 0.9
86 DZD 0.404762 0.835294
87 GAP 0.40411 0.841463
88 T99 0.40411 0.831325
89 TAT 0.40411 0.831325
90 4AD 0.403974 0.865854
91 B5Y 0.403846 0.888889
92 B5M 0.403846 0.888889
93 48N 0.403727 0.823529
94 PRX 0.402778 0.797619
95 PTJ 0.402597 0.802326
96 AFH 0.402516 0.879518
97 A 0.40146 0.8375
98 AMP 0.40146 0.8375
99 TXD 0.401235 0.855422
100 ADP PO3 0.4 0.860759
101 GTA 0.4 0.858824
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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