Receptor
PDB id Resolution Class Description Source Keywords
4IGH 1.3 Å EC: 1.3.5.2 HIGH RESOLUTION CRYSTAL STRUCTURE OF HUMAN DIHYDROOROTATE DEHYDROGENASE BOUND WITH 4-QUINOLINE CARBOXYLIC ACID ANALOG HOMO SAPIENS ANTI-VIRAL QUINOLINE-4-CARBOXYLIC ACID REDOX DEHYDROGENASMEMBRANE OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: SAR BASED OPTIMIZATION OF A 4-QUINOLINE CARBOXYLIC ANALOG WITH POTENT ANTI-VIRAL ACTIVITY. ACS MED.CHEM.LETT. V. 4 517 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:501;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
ZWI A:504;
Invalid;
none;
submit data
307.492 C15 H33 N O3 S CCCCC...
GOL A:506;
A:505;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
1EA A:503;
Valid;
none;
ic50 = 1 nM
415.456 C26 H22 F N O3 Cc1cc...
ORO A:502;
Valid;
none;
submit data
156.096 C5 H4 N2 O4 C1=C(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IGH 1.3 Å EC: 1.3.5.2 HIGH RESOLUTION CRYSTAL STRUCTURE OF HUMAN DIHYDROOROTATE DEHYDROGENASE BOUND WITH 4-QUINOLINE CARBOXYLIC ACID ANALOG HOMO SAPIENS ANTI-VIRAL QUINOLINE-4-CARBOXYLIC ACID REDOX DEHYDROGENASMEMBRANE OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: SAR BASED OPTIMIZATION OF A 4-QUINOLINE CARBOXYLIC ANALOG WITH POTENT ANTI-VIRAL ACTIVITY. ACS MED.CHEM.LETT. V. 4 517 2013
Members (43)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5ZF9 ic50 = 6 nM 9BR C23 H31 Cl O3 Cc1c(c(c(c....
2 3KVL ic50 = 5.5 uM 7Z5 C17 H19 N3 O3 CCC(=O)Nc1....
3 3F1Q ic50 = 0.117 uM BCE C17 H14 N2 O2 C/C(=C(C#N....
4 2FPT ic50 = 33 nM ILB C20 H14 F5 N O4 c1cc(cc(c1....
5 6J3B ic50 = 171 nM B5O C22 H20 F3 N3 O2 CC(C)[C@@H....
6 3G0X ic50 = 0.053 uM MD7 C19 H16 N2 O2 c1ccc(cc1)....
7 2PRL ic50 = 81 nM R2C C20 H17 N O4 COc1ccc(c(....
8 6CJF ic50 = 0.0262 uM F54 C23 H16 Cl F N2 O2 Cc1ccc(c(n....
9 3FJ6 ic50 = 0.022 uM CIH C17 H12 Cl2 N2 O2 C/C(=C(C#N....
10 4OQV ic50 = 1.6 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
11 2B0M - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 5MVC ic50 = 0.016 uM Y9B C15 H7 F4 N3 O2 S c1ccc(cc1)....
13 3U2O ic50 = 110 nM 03U C20 H17 F N2 O4 CC/C(=C(C#....
14 3KVM ic50 = 0.5 uM 951 C18 H13 Cl N2 O3 c1ccc(c(c1....
15 6QU7 - ORO C5 H4 N2 O4 C1=C(NC(=O....
16 1D3H - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 2FQI ic50 = 7 nM ILH C20 H10 F7 N O4 c1cc(cc(c1....
18 5ZFA ic50 = 21.5 nM 9BU C22 H29 Cl O5 Cc1c(c(c(c....
19 3ZWS ic50 = 0.051 uM AVQ C13 H10 Cl2 N4 O S Cc1cc(n2c(....
20 6J3C ic50 = 39 nM B5X C23 H24 F2 N4 O CC(C)[C@@H....
21 5K9D - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
22 5ZFB - 9BX C23 H29 Cl O5 Cc1c(c(c(c....
23 5MVD ic50 = 0.041 uM U91 C18 H13 F4 N3 O2 Cc1c(c(nn1....
24 5ZF8 ic50 = 6.4 nM 9BO C21 H27 Cl O5 Cc1c(c(c(c....
25 5ZF7 ic50 = 63.9 nM CHW C19 H25 Cl O4 Cc1c(c(c(c....
26 2FPY ic50 = 2 nM ILF C19 H10 F5 N O4 S c1cc(cc(c1....
27 5K9C ic50 = 0.56 uM MLJ C21 H21 F3 N2 O3 c1ccc2c(c1....
28 3G0U ic50 = 0.2 uM MDY C18 H15 Cl N2 O3 C/C(=C(C#N....
29 4IGH ic50 = 1 nM 1EA C26 H22 F N O3 Cc1cc(c(cc....
30 6FMD ic50 = 0.0012 uM DUH C20 H11 F4 N3 O2 c1ccc(cc1)....
31 3FJL ic50 = 0.13 uM CJH C19 H18 N2 O3 CCOc1cccc(....
32 2PRH ic50 = 15 nM 238 C23 H15 Cl F N O2 Cc1c(c2cc(....
33 2FPV ic50 = 44 nM ILC C19 H14 F N O4 S COc1cccc(c....
34 3ZWT ic50 = 0.013 uM KFZ C14 H12 Cl2 N4 O S CCc1cc(n2c....
35 3KVK ic50 = 0.7 uM 6X1 C14 H10 Cl2 N2 O3 c1ccc(c(c1....
36 6OC0 - ORO C5 H4 N2 O4 C1=C(NC(=O....
37 1D3G - BRE C23 H16 F N O2 Cc1c(c2cc(....
38 2BXV ic50 = 280 nM 3FT C20 H15 F4 N O4 c1cc(cc(c1....
39 3KVJ ic50 = 0.1 uM 1X5 C18 H19 N3 O3 CN(Cc1cccn....
40 5MUT ic50 = 0.045 uM HYT C16 H10 F4 N4 O2 Cn1nc(c(n1....
41 2WV8 ic50 = 0.21 uM VGN C21 H17 N O3 CC(=O)Nc1c....
42 5ZF4 ic50 = 4.2 nM 9BL C19 H23 Cl O5 Cc1c(c(c(c....
43 6ET4 ic50 = 11 nM SDV C21 H17 F N4 O2 c1ccc2c(c1....
70% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5ZF9 ic50 = 6 nM 9BR C23 H31 Cl O3 Cc1c(c(c(c....
2 3KVL ic50 = 5.5 uM 7Z5 C17 H19 N3 O3 CCC(=O)Nc1....
3 3F1Q ic50 = 0.117 uM BCE C17 H14 N2 O2 C/C(=C(C#N....
4 2FPT ic50 = 33 nM ILB C20 H14 F5 N O4 c1cc(cc(c1....
5 6J3B ic50 = 171 nM B5O C22 H20 F3 N3 O2 CC(C)[C@@H....
6 3G0X ic50 = 0.053 uM MD7 C19 H16 N2 O2 c1ccc(cc1)....
7 2PRL ic50 = 81 nM R2C C20 H17 N O4 COc1ccc(c(....
8 6CJF ic50 = 0.0262 uM F54 C23 H16 Cl F N2 O2 Cc1ccc(c(n....
9 3FJ6 ic50 = 0.022 uM CIH C17 H12 Cl2 N2 O2 C/C(=C(C#N....
10 4OQV ic50 = 1.6 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
11 2B0M - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 5MVC ic50 = 0.016 uM Y9B C15 H7 F4 N3 O2 S c1ccc(cc1)....
13 3U2O ic50 = 110 nM 03U C20 H17 F N2 O4 CC/C(=C(C#....
14 3KVM ic50 = 0.5 uM 951 C18 H13 Cl N2 O3 c1ccc(c(c1....
15 6QU7 - ORO C5 H4 N2 O4 C1=C(NC(=O....
16 1D3H - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 2FQI ic50 = 7 nM ILH C20 H10 F7 N O4 c1cc(cc(c1....
18 5ZFA ic50 = 21.5 nM 9BU C22 H29 Cl O5 Cc1c(c(c(c....
19 3ZWS ic50 = 0.051 uM AVQ C13 H10 Cl2 N4 O S Cc1cc(n2c(....
20 6J3C ic50 = 39 nM B5X C23 H24 F2 N4 O CC(C)[C@@H....
21 5K9D - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
22 5ZFB - 9BX C23 H29 Cl O5 Cc1c(c(c(c....
23 5MVD ic50 = 0.041 uM U91 C18 H13 F4 N3 O2 Cc1c(c(nn1....
24 5ZF8 ic50 = 6.4 nM 9BO C21 H27 Cl O5 Cc1c(c(c(c....
25 5ZF7 ic50 = 63.9 nM CHW C19 H25 Cl O4 Cc1c(c(c(c....
26 2FPY ic50 = 2 nM ILF C19 H10 F5 N O4 S c1cc(cc(c1....
27 5K9C ic50 = 0.56 uM MLJ C21 H21 F3 N2 O3 c1ccc2c(c1....
28 3G0U ic50 = 0.2 uM MDY C18 H15 Cl N2 O3 C/C(=C(C#N....
29 4IGH ic50 = 1 nM 1EA C26 H22 F N O3 Cc1cc(c(cc....
30 6FMD ic50 = 0.0012 uM DUH C20 H11 F4 N3 O2 c1ccc(cc1)....
31 3FJL ic50 = 0.13 uM CJH C19 H18 N2 O3 CCOc1cccc(....
32 2PRH ic50 = 15 nM 238 C23 H15 Cl F N O2 Cc1c(c2cc(....
33 2FPV ic50 = 44 nM ILC C19 H14 F N O4 S COc1cccc(c....
34 3ZWT ic50 = 0.013 uM KFZ C14 H12 Cl2 N4 O S CCc1cc(n2c....
35 3KVK ic50 = 0.7 uM 6X1 C14 H10 Cl2 N2 O3 c1ccc(c(c1....
36 6OC0 - ORO C5 H4 N2 O4 C1=C(NC(=O....
37 1D3G - BRE C23 H16 F N O2 Cc1c(c2cc(....
38 2BXV ic50 = 280 nM 3FT C20 H15 F4 N O4 c1cc(cc(c1....
39 3KVJ ic50 = 0.1 uM 1X5 C18 H19 N3 O3 CN(Cc1cccn....
40 5MUT ic50 = 0.045 uM HYT C16 H10 F4 N4 O2 Cn1nc(c(n1....
41 2WV8 ic50 = 0.21 uM VGN C21 H17 N O3 CC(=O)Nc1c....
42 5ZF4 ic50 = 4.2 nM 9BL C19 H23 Cl O5 Cc1c(c(c(c....
43 6ET4 ic50 = 11 nM SDV C21 H17 F N4 O2 c1ccc2c(c1....
44 1UUO ic50 = 6 nM BRF C23 H15 F2 N O2 Cc1c(c2cc(....
45 4ORI ic50 = 0.088 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
46 1UUM ic50 = 698 nM AFI C22 H19 Cl O3 c1ccc2c(c1....
50% Homology Family (61)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1TV5 Ki ~ 1000 nM A26 C12 H9 F3 N2 O2 C/C(=C(C#N....
2 3I65 ic50 = 0.047 uM JZ8 C16 H15 N5 Cc1cc([n+]....
3 6I55 ic50 = 12 uM DZB C17 H15 N3 O2 S c1ccc(cc1)....
4 6GJG - ORO C5 H4 N2 O4 C1=C(NC(=O....
5 4RX0 - D65 C14 H12 F7 N5 S Cc1cc(n2c(....
6 5DEL ic50 = 16 nM D59 C14 H10 Cl2 N2 O3 Cc1c(cccc1....
7 5TBO - 78Z C14 H11 F5 N6 Cc1cc(n2c(....
8 4CQ8 ic50 = 0.08 uM JBW C17 H14 N4 O S Cc1nc2c(cc....
9 3I68 ic50 = 0.056 uM J4Z C20 H15 N5 Cc1cc(n2c(....
10 4ORM ic50 = 0.0018 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
11 6E0B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 3O8A ic50 = 0.022 uM O8A C17 H14 F3 N3 O2 S Cc1nc2cc(c....
13 5FI8 ic50 = 0.0046 uM 5Y5 C18 H18 Br F2 N5 Cc1cc(n2c(....
14 6I4B ic50 = 2.8 uM E2N C13 H11 F3 N2 O4 Cn1c(c(c(n....
15 3I6R ic50 = 0.28 uM J5Z C13 H10 F3 N5 Cc1cc(n2c(....
16 5ZF9 ic50 = 6 nM 9BR C23 H31 Cl O3 Cc1c(c(c(c....
17 3KVL ic50 = 5.5 uM 7Z5 C17 H19 N3 O3 CCC(=O)Nc1....
18 3F1Q ic50 = 0.117 uM BCE C17 H14 N2 O2 C/C(=C(C#N....
19 2FPT ic50 = 33 nM ILB C20 H14 F5 N O4 c1cc(cc(c1....
20 6J3B ic50 = 171 nM B5O C22 H20 F3 N3 O2 CC(C)[C@@H....
21 3G0X ic50 = 0.053 uM MD7 C19 H16 N2 O2 c1ccc(cc1)....
22 2PRL ic50 = 81 nM R2C C20 H17 N O4 COc1ccc(c(....
23 6CJF ic50 = 0.0262 uM F54 C23 H16 Cl F N2 O2 Cc1ccc(c(n....
24 3FJ6 ic50 = 0.022 uM CIH C17 H12 Cl2 N2 O2 C/C(=C(C#N....
25 4OQV ic50 = 1.6 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
26 2B0M - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
27 5MVC ic50 = 0.016 uM Y9B C15 H7 F4 N3 O2 S c1ccc(cc1)....
28 3U2O ic50 = 110 nM 03U C20 H17 F N2 O4 CC/C(=C(C#....
29 3KVM ic50 = 0.5 uM 951 C18 H13 Cl N2 O3 c1ccc(c(c1....
30 6QU7 - ORO C5 H4 N2 O4 C1=C(NC(=O....
31 1D3H - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
32 2FQI ic50 = 7 nM ILH C20 H10 F7 N O4 c1cc(cc(c1....
33 5ZFA ic50 = 21.5 nM 9BU C22 H29 Cl O5 Cc1c(c(c(c....
34 3ZWS ic50 = 0.051 uM AVQ C13 H10 Cl2 N4 O S Cc1cc(n2c(....
35 6J3C ic50 = 39 nM B5X C23 H24 F2 N4 O CC(C)[C@@H....
36 5K9D - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
37 5ZFB - 9BX C23 H29 Cl O5 Cc1c(c(c(c....
38 5MVD ic50 = 0.041 uM U91 C18 H13 F4 N3 O2 Cc1c(c(nn1....
39 5ZF8 ic50 = 6.4 nM 9BO C21 H27 Cl O5 Cc1c(c(c(c....
40 5ZF7 ic50 = 63.9 nM CHW C19 H25 Cl O4 Cc1c(c(c(c....
41 2FPY ic50 = 2 nM ILF C19 H10 F5 N O4 S c1cc(cc(c1....
42 5K9C ic50 = 0.56 uM MLJ C21 H21 F3 N2 O3 c1ccc2c(c1....
43 3G0U ic50 = 0.2 uM MDY C18 H15 Cl N2 O3 C/C(=C(C#N....
44 4IGH ic50 = 1 nM 1EA C26 H22 F N O3 Cc1cc(c(cc....
45 6FMD ic50 = 0.0012 uM DUH C20 H11 F4 N3 O2 c1ccc(cc1)....
46 3FJL ic50 = 0.13 uM CJH C19 H18 N2 O3 CCOc1cccc(....
47 2PRH ic50 = 15 nM 238 C23 H15 Cl F N O2 Cc1c(c2cc(....
48 2FPV ic50 = 44 nM ILC C19 H14 F N O4 S COc1cccc(c....
49 3ZWT ic50 = 0.013 uM KFZ C14 H12 Cl2 N4 O S CCc1cc(n2c....
50 3KVK ic50 = 0.7 uM 6X1 C14 H10 Cl2 N2 O3 c1ccc(c(c1....
51 6OC0 - ORO C5 H4 N2 O4 C1=C(NC(=O....
52 1D3G - BRE C23 H16 F N O2 Cc1c(c2cc(....
53 2BXV ic50 = 280 nM 3FT C20 H15 F4 N O4 c1cc(cc(c1....
54 3KVJ ic50 = 0.1 uM 1X5 C18 H19 N3 O3 CN(Cc1cccn....
55 5MUT ic50 = 0.045 uM HYT C16 H10 F4 N4 O2 Cn1nc(c(n1....
56 2WV8 ic50 = 0.21 uM VGN C21 H17 N O3 CC(=O)Nc1c....
57 5ZF4 ic50 = 4.2 nM 9BL C19 H23 Cl O5 Cc1c(c(c(c....
58 6ET4 ic50 = 11 nM SDV C21 H17 F N4 O2 c1ccc2c(c1....
59 1UUO ic50 = 6 nM BRF C23 H15 F2 N O2 Cc1c(c2cc(....
60 4ORI ic50 = 0.088 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
61 1UUM ic50 = 698 nM AFI C22 H19 Cl O3 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 9O9 0.574468 0.934211
4 RS3 0.571429 0.831169
5 FAD 0.543307 0.876543
6 FAS 0.543307 0.876543
7 FAE 0.539062 0.865854
8 5DD 0.475248 0.972603
9 LFN 0.475 0.643836
10 C3F 0.473684 0.74359
11 CF4 0.463918 0.734177
12 FAY 0.446043 0.864198
13 FNR 0.444444 0.909091
14 RFL 0.442857 0.845238
15 4LS 0.411215 0.875
16 1VY 0.406593 0.769231
17 DLZ 0.404494 0.782051
Ligand no: 2; Ligand: 1EA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1EA 1 1
Ligand no: 3; Ligand: ORO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ORO 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IGH; Ligand: 1EA; Similar sites found with APoc: 14
This union binding pocket(no: 1) in the query (biounit: 4igh.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
1 3OIX FMN 18.5507
2 3OIX FMN 18.5507
3 3OIX FMN 18.5507
4 3OIX FMN 18.5507
5 3OIX FMN 18.5507
6 3OIX FMN 18.5507
7 1GTE FMN 35.2151
8 1GTE IUR 35.2151
9 3MJY FMN 39.0173
10 3MJY IJZ 39.0173
11 3MJY IJZ 39.0173
12 3MJY FMN 39.0173
13 1EP2 ORO 47.91
14 1EP2 FMN 47.91
Pocket No.: 2; Query (leader) PDB : 4IGH; Ligand: ORO; Similar sites found with APoc: 14
This union binding pocket(no: 2) in the query (biounit: 4igh.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
1 3OIX FMN 18.5507
2 3OIX FMN 18.5507
3 3OIX FMN 18.5507
4 3OIX FMN 18.5507
5 3OIX FMN 18.5507
6 3OIX FMN 18.5507
7 1GTE FMN 35.2151
8 1GTE IUR 35.2151
9 3MJY FMN 39.0173
10 3MJY IJZ 39.0173
11 3MJY IJZ 39.0173
12 3MJY FMN 39.0173
13 1EP2 ORO 47.91
14 1EP2 FMN 47.91
Pocket No.: 3; Query (leader) PDB : 4IGH; Ligand: FMN; Similar sites found with APoc: 14
This union binding pocket(no: 3) in the query (biounit: 4igh.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
1 3OIX FMN 18.5507
2 3OIX FMN 18.5507
3 3OIX FMN 18.5507
4 3OIX FMN 18.5507
5 3OIX FMN 18.5507
6 3OIX FMN 18.5507
7 1GTE FMN 35.2151
8 1GTE IUR 35.2151
9 3MJY FMN 39.0173
10 3MJY IJZ 39.0173
11 3MJY IJZ 39.0173
12 3MJY FMN 39.0173
13 1EP2 ORO 47.91
14 1EP2 FMN 47.91
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