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 (39)
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 3G0X ic50 = 0.053 uM MD7 C19 H16 N2 O2 c1ccc(cc1)....
6 2PRL ic50 = 81 nM R2C C20 H17 N O4 COc1ccc(c(....
7 6CJF ic50 = 0.0262 uM F54 C23 H16 Cl F N2 O2 Cc1ccc(c(n....
8 3FJ6 ic50 = 0.022 uM CIH C17 H12 Cl2 N2 O2 C/C(=C(C#N....
9 4OQV ic50 = 1.6 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
10 2B0M - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 5MVC ic50 = 0.016 uM Y9B C15 H7 F4 N3 O2 S c1ccc(cc1)....
12 3U2O ic50 = 110 nM 03U C20 H17 F N2 O4 CC/C(=C(C#....
13 3KVM ic50 = 0.5 uM 951 C18 H13 Cl N2 O3 c1ccc(c(c1....
14 1D3H - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 2FQI ic50 = 7 nM ILH C20 H10 F7 N O4 c1cc(cc(c1....
16 5ZFA ic50 = 21.5 nM 9BU C22 H29 Cl O5 Cc1c(c(c(c....
17 3ZWS ic50 = 0.051 uM AVQ C13 H10 Cl2 N4 O S Cc1cc(n2c(....
18 5K9D - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
19 5ZFB - 9BX C23 H29 Cl O5 Cc1c(c(c(c....
20 5MVD ic50 = 0.041 uM U91 C18 H13 F4 N3 O2 Cc1c(c(nn1....
21 5ZF8 ic50 = 6.4 nM 9BO C21 H27 Cl O5 Cc1c(c(c(c....
22 5ZF7 ic50 = 63.9 nM CHW C19 H25 Cl O4 Cc1c(c(c(c....
23 2FPY ic50 = 2 nM ILF C19 H10 F5 N O4 S c1cc(cc(c1....
24 5K9C ic50 = 0.56 uM MLJ C21 H21 F3 N2 O3 c1ccc2c(c1....
25 3G0U ic50 = 0.2 uM MDY C18 H15 Cl N2 O3 C/C(=C(C#N....
26 4IGH ic50 = 1 nM 1EA C26 H22 F N O3 Cc1cc(c(cc....
27 6FMD ic50 = 0.0012 uM DUH C20 H11 F4 N3 O2 c1ccc(cc1)....
28 3FJL ic50 = 0.13 uM CJH C19 H18 N2 O3 CCOc1cccc(....
29 2PRH ic50 = 15 nM 238 C23 H15 Cl F N O2 Cc1c(c2cc(....
30 2FPV ic50 = 44 nM ILC C19 H14 F N O4 S COc1cccc(c....
31 3ZWT ic50 = 0.013 uM KFZ C14 H12 Cl2 N4 O S CCc1cc(n2c....
32 3KVK ic50 = 0.7 uM 6X1 C14 H10 Cl2 N2 O3 c1ccc(c(c1....
33 1D3G - BRE C23 H16 F N O2 Cc1c(c2cc(....
34 2BXV ic50 = 280 nM 3FT C20 H15 F4 N O4 c1cc(cc(c1....
35 3KVJ ic50 = 0.1 uM 1X5 C18 H19 N3 O3 CN(Cc1cccn....
36 5MUT ic50 = 0.045 uM HYT C16 H10 F4 N4 O2 Cn1nc(c(n1....
37 2WV8 ic50 = 0.21 uM VGN C21 H17 N O3 CC(=O)Nc1c....
38 5ZF4 ic50 = 4.2 nM 9BL C19 H23 Cl O5 Cc1c(c(c(c....
39 6ET4 ic50 = 11 nM SDV C21 H17 F N4 O2 c1ccc2c(c1....
70% Homology Family (42)
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 3G0X ic50 = 0.053 uM MD7 C19 H16 N2 O2 c1ccc(cc1)....
6 2PRL ic50 = 81 nM R2C C20 H17 N O4 COc1ccc(c(....
7 6CJF ic50 = 0.0262 uM F54 C23 H16 Cl F N2 O2 Cc1ccc(c(n....
8 3FJ6 ic50 = 0.022 uM CIH C17 H12 Cl2 N2 O2 C/C(=C(C#N....
9 4OQV ic50 = 1.6 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
10 2B0M - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 5MVC ic50 = 0.016 uM Y9B C15 H7 F4 N3 O2 S c1ccc(cc1)....
12 3U2O ic50 = 110 nM 03U C20 H17 F N2 O4 CC/C(=C(C#....
13 3KVM ic50 = 0.5 uM 951 C18 H13 Cl N2 O3 c1ccc(c(c1....
14 1D3H - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 2FQI ic50 = 7 nM ILH C20 H10 F7 N O4 c1cc(cc(c1....
16 5ZFA ic50 = 21.5 nM 9BU C22 H29 Cl O5 Cc1c(c(c(c....
17 3ZWS ic50 = 0.051 uM AVQ C13 H10 Cl2 N4 O S Cc1cc(n2c(....
18 5K9D - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
19 5ZFB - 9BX C23 H29 Cl O5 Cc1c(c(c(c....
20 5MVD ic50 = 0.041 uM U91 C18 H13 F4 N3 O2 Cc1c(c(nn1....
21 5ZF8 ic50 = 6.4 nM 9BO C21 H27 Cl O5 Cc1c(c(c(c....
22 5ZF7 ic50 = 63.9 nM CHW C19 H25 Cl O4 Cc1c(c(c(c....
23 2FPY ic50 = 2 nM ILF C19 H10 F5 N O4 S c1cc(cc(c1....
24 5K9C ic50 = 0.56 uM MLJ C21 H21 F3 N2 O3 c1ccc2c(c1....
25 3G0U ic50 = 0.2 uM MDY C18 H15 Cl N2 O3 C/C(=C(C#N....
26 4IGH ic50 = 1 nM 1EA C26 H22 F N O3 Cc1cc(c(cc....
27 6FMD ic50 = 0.0012 uM DUH C20 H11 F4 N3 O2 c1ccc(cc1)....
28 3FJL ic50 = 0.13 uM CJH C19 H18 N2 O3 CCOc1cccc(....
29 2PRH ic50 = 15 nM 238 C23 H15 Cl F N O2 Cc1c(c2cc(....
30 2FPV ic50 = 44 nM ILC C19 H14 F N O4 S COc1cccc(c....
31 3ZWT ic50 = 0.013 uM KFZ C14 H12 Cl2 N4 O S CCc1cc(n2c....
32 3KVK ic50 = 0.7 uM 6X1 C14 H10 Cl2 N2 O3 c1ccc(c(c1....
33 1D3G - BRE C23 H16 F N O2 Cc1c(c2cc(....
34 2BXV ic50 = 280 nM 3FT C20 H15 F4 N O4 c1cc(cc(c1....
35 3KVJ ic50 = 0.1 uM 1X5 C18 H19 N3 O3 CN(Cc1cccn....
36 5MUT ic50 = 0.045 uM HYT C16 H10 F4 N4 O2 Cn1nc(c(n1....
37 2WV8 ic50 = 0.21 uM VGN C21 H17 N O3 CC(=O)Nc1c....
38 5ZF4 ic50 = 4.2 nM 9BL C19 H23 Cl O5 Cc1c(c(c(c....
39 6ET4 ic50 = 11 nM SDV C21 H17 F N4 O2 c1ccc2c(c1....
40 1UUO ic50 = 6 nM BRF C23 H15 F2 N O2 Cc1c(c2cc(....
41 4ORI ic50 = 0.088 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
42 1UUM ic50 = 698 nM AFI C22 H19 Cl O3 c1ccc2c(c1....
50% Homology Family (57)
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 3G0X ic50 = 0.053 uM MD7 C19 H16 N2 O2 c1ccc(cc1)....
21 2PRL ic50 = 81 nM R2C C20 H17 N O4 COc1ccc(c(....
22 6CJF ic50 = 0.0262 uM F54 C23 H16 Cl F N2 O2 Cc1ccc(c(n....
23 3FJ6 ic50 = 0.022 uM CIH C17 H12 Cl2 N2 O2 C/C(=C(C#N....
24 4OQV ic50 = 1.6 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
25 2B0M - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
26 5MVC ic50 = 0.016 uM Y9B C15 H7 F4 N3 O2 S c1ccc(cc1)....
27 3U2O ic50 = 110 nM 03U C20 H17 F N2 O4 CC/C(=C(C#....
28 3KVM ic50 = 0.5 uM 951 C18 H13 Cl N2 O3 c1ccc(c(c1....
29 1D3H - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
30 2FQI ic50 = 7 nM ILH C20 H10 F7 N O4 c1cc(cc(c1....
31 5ZFA ic50 = 21.5 nM 9BU C22 H29 Cl O5 Cc1c(c(c(c....
32 3ZWS ic50 = 0.051 uM AVQ C13 H10 Cl2 N4 O S Cc1cc(n2c(....
33 5K9D - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
34 5ZFB - 9BX C23 H29 Cl O5 Cc1c(c(c(c....
35 5MVD ic50 = 0.041 uM U91 C18 H13 F4 N3 O2 Cc1c(c(nn1....
36 5ZF8 ic50 = 6.4 nM 9BO C21 H27 Cl O5 Cc1c(c(c(c....
37 5ZF7 ic50 = 63.9 nM CHW C19 H25 Cl O4 Cc1c(c(c(c....
38 2FPY ic50 = 2 nM ILF C19 H10 F5 N O4 S c1cc(cc(c1....
39 5K9C ic50 = 0.56 uM MLJ C21 H21 F3 N2 O3 c1ccc2c(c1....
40 3G0U ic50 = 0.2 uM MDY C18 H15 Cl N2 O3 C/C(=C(C#N....
41 4IGH ic50 = 1 nM 1EA C26 H22 F N O3 Cc1cc(c(cc....
42 6FMD ic50 = 0.0012 uM DUH C20 H11 F4 N3 O2 c1ccc(cc1)....
43 3FJL ic50 = 0.13 uM CJH C19 H18 N2 O3 CCOc1cccc(....
44 2PRH ic50 = 15 nM 238 C23 H15 Cl F N O2 Cc1c(c2cc(....
45 2FPV ic50 = 44 nM ILC C19 H14 F N O4 S COc1cccc(c....
46 3ZWT ic50 = 0.013 uM KFZ C14 H12 Cl2 N4 O S CCc1cc(n2c....
47 3KVK ic50 = 0.7 uM 6X1 C14 H10 Cl2 N2 O3 c1ccc(c(c1....
48 1D3G - BRE C23 H16 F N O2 Cc1c(c2cc(....
49 2BXV ic50 = 280 nM 3FT C20 H15 F4 N O4 c1cc(cc(c1....
50 3KVJ ic50 = 0.1 uM 1X5 C18 H19 N3 O3 CN(Cc1cccn....
51 5MUT ic50 = 0.045 uM HYT C16 H10 F4 N4 O2 Cn1nc(c(n1....
52 2WV8 ic50 = 0.21 uM VGN C21 H17 N O3 CC(=O)Nc1c....
53 5ZF4 ic50 = 4.2 nM 9BL C19 H23 Cl O5 Cc1c(c(c(c....
54 6ET4 ic50 = 11 nM SDV C21 H17 F N4 O2 c1ccc2c(c1....
55 1UUO ic50 = 6 nM BRF C23 H15 F2 N O2 Cc1c(c2cc(....
56 4ORI ic50 = 0.088 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
57 1UUM ic50 = 698 nM AFI C22 H19 Cl O3 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 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: 7
This union binding pocket(no: 1) in the query (biounit: 4igh.bio1) has 88 residues
No: Leader PDB Ligand Sequence Similarity
1 3OIX FMN 18.5507
2 1GTE FMN 35.2151
3 1GTE IUR 35.2151
4 3MJY IJZ 39.0173
5 3MJY FMN 39.0173
6 1EP2 ORO 47.91
7 1EP2 FMN 47.91
Pocket No.: 2; Query (leader) PDB : 4IGH; Ligand: ORO; Similar sites found with APoc: 7
This union binding pocket(no: 2) in the query (biounit: 4igh.bio1) has 88 residues
No: Leader PDB Ligand Sequence Similarity
1 3OIX FMN 18.5507
2 1GTE IUR 35.2151
3 1GTE FMN 35.2151
4 3MJY IJZ 39.0173
5 3MJY FMN 39.0173
6 1EP2 ORO 47.91
7 1EP2 FMN 47.91
Pocket No.: 3; Query (leader) PDB : 4IGH; Ligand: FMN; Similar sites found with APoc: 7
This union binding pocket(no: 3) in the query (biounit: 4igh.bio1) has 88 residues
No: Leader PDB Ligand Sequence Similarity
1 3OIX FMN 18.5507
2 1GTE IUR 35.2151
3 1GTE FMN 35.2151
4 3MJY IJZ 39.0173
5 3MJY FMN 39.0173
6 1EP2 ORO 47.91
7 1EP2 FMN 47.91
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