Receptor
PDB id Resolution Class Description Source Keywords
1CET 2.05 Å EC: 1.1.1.27 CHLOROQUINE BINDS IN THE COFACTOR BINDING SITE OF PLASMODIUM FALCIPARUM LACTATE DEHYDROGENASE. PLASMODIUM FALCIPARUM OXIDOREDUCTASE TRICARBOXYLIC ACID CYCLE INHIBITOR
Ref.: CHLOROQUINE BINDS IN THE COFACTOR BINDING SITE OF P FALCIPARUM LACTATE DEHYDROGENASE. J.BIOL.CHEM. V. 274 10213 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CLQ A:1001;
Valid;
none;
Ki = 1.3 mM
319.872 C18 H26 Cl N3 CCN(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1T26 1.8 Å EC: 1.1.1.27 PLASMODIUM FALCIPARUM LACTATE DEHYDROGENASE COMPLEXED WITH N HYDROXY-1,2,5-THIADIAZOLE-3-CARBOXYLIC ACID PLASMODIUM FALCIPARUM PROTEIN-LIGAND COMPLEX OXIDOREDUCTASE
Ref.: IDENTIFICATION AND ACTIVITY OF A SERIES OF AZOLE-BA COMPOUNDS WITH LACTATE DEHYDROGENASE-DIRECTED ANTI-ACTIVITY. J.BIOL.CHEM. V. 279 31429 2004
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1T24 ic50 = 0.65 uM OXQ C3 H2 N2 O4 c1(c(non1)....
2 1U5A - BIK C11 H8 O4 c1cc(cc2c1....
3 1CET Ki = 1.3 mM CLQ C18 H26 Cl N3 CCN(CC)CCC....
4 1U4S - BIH C10 H8 O6 S2 c1cc(cc2c1....
5 4PLZ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
6 1T2D - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 1T25 ic50 = 1.1 uM GAG C4 H3 N O4 c1c(c(no1)....
8 1T26 ic50 = 0.14 uM GBD C3 H2 N2 O3 S c1(c(nsn1)....
9 2A94 - AP0 C22 H32 N6 O14 P2 CC(C1=CN(C....
10 1LDG - OXM C2 H3 N O3 C(=O)(C(=O....
11 1T2C - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
12 1U4O - NDD C12 H8 O4 c1cc(cc2c1....
13 1XIV - RB2 C10 H20 Cl N O5 COC(C1CC(C....
14 1T2E - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
15 1OC4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4PLT - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
2 4PLY - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
3 4PLW - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
4 4PLV - 2OP C3 H6 O3 C[C@@H](C(....
5 4PLH - OXM C2 H3 N O3 C(=O)(C(=O....
6 1T24 ic50 = 0.65 uM OXQ C3 H2 N2 O4 c1(c(non1)....
7 1U5A - BIK C11 H8 O4 c1cc(cc2c1....
8 1CET Ki = 1.3 mM CLQ C18 H26 Cl N3 CCN(CC)CCC....
9 1U4S - BIH C10 H8 O6 S2 c1cc(cc2c1....
10 4PLZ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
11 1T2D - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
12 1T25 ic50 = 1.1 uM GAG C4 H3 N O4 c1c(c(no1)....
13 1T26 ic50 = 0.14 uM GBD C3 H2 N2 O3 S c1(c(nsn1)....
14 2A94 - AP0 C22 H32 N6 O14 P2 CC(C1=CN(C....
15 1LDG - OXM C2 H3 N O3 C(=O)(C(=O....
16 1T2C - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
17 1U4O - NDD C12 H8 O4 c1cc(cc2c1....
18 1XIV - RB2 C10 H20 Cl N O5 COC(C1CC(C....
19 1T2E - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
20 1OC4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
21 2AA3 - AP0 C22 H32 N6 O14 P2 CC(C1=CN(C....
22 2A92 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
23 4PLC - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
24 4PLF - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
25 4PLG - OXM C2 H3 N O3 C(=O)(C(=O....
26 1PZG Ki = 25 mM A3D C22 H28 N6 O14 P2 CC(=O)c1cc....
27 1PZH - OXL C2 O4 C(=O)(C(=O....
28 1PZF - OXL C2 O4 C(=O)(C(=O....
29 2HJR - CIT C6 H8 O7 C(C(=O)O)C....
30 1UXG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
31 1SOW - OXL C2 O4 C(=O)(C(=O....
50% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1T24 ic50 = 0.65 uM OXQ C3 H2 N2 O4 c1(c(non1)....
2 1U5A - BIK C11 H8 O4 c1cc(cc2c1....
3 1CET Ki = 1.3 mM CLQ C18 H26 Cl N3 CCN(CC)CCC....
4 5W8I ic50 = 0.15 uM 9YD C13 H7 F2 N3 O3 S c1cc(c(cc1....
5 4QO7 Kd = 3.5 uM 36V C18 H15 N O4 S c1ccc(cc1)....
6 5W8H ic50 = 23.4 uM 9Y1 C14 H7 F4 N3 O2 S c1cc(ccc1c....
7 5W8J ic50 = 0.672 uM 9Y7 C20 H14 F2 N4 O5 S2 c1cc(ccc1C....
8 4AJE Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
9 4I9H Kd = 0.068 uM 1E4 C33 H31 Cl F N3 O12 S COc1cc(c(c....
10 5KKC - 6V0 C21 H29 N7 O14 P2 c1nc(c2c(n....
11 4AJP Kd = 0.093 uM 0SN C25 H27 N3 O6 S Cc1nc2ccc(....
12 4R68 ic50 = 6 nM W31 C28 H23 Cl3 O4 S C[C@@H](c1....
13 5W8K ic50 = 0.672 uM 9Y7 C20 H14 F2 N4 O5 S2 c1cc(ccc1C....
14 1GV0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
15 2AA3 - AP0 C22 H32 N6 O14 P2 CC(C1=CN(C....
16 2A92 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
17 4PLC - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
18 1PZG Ki = 25 mM A3D C22 H28 N6 O14 P2 CC(=O)c1cc....
19 2HJR - CIT C6 H8 O7 C(C(=O)O)C....
20 1UXH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
21 1UXJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
22 1SOW - OXL C2 O4 C(=O)(C(=O....
23 1LDN - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CLQ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CLQ 1 1
2 CQA 0.464286 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1T26; Ligand: NAI; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 1t26.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 5NUE NAD 33.1325
2 5NUF NAD 33.1325
3 5NUE NAD 33.1325
Pocket No.: 2; Query (leader) PDB : 1T26; Ligand: NAI; 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: 1t26.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1T26; Ligand: NAI; 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: 1t26.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1T26; Ligand: NAI; 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: 1t26.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1T26; Ligand: GBD; Similar sites found with APoc: 3
This union binding pocket(no: 5) in the query (biounit: 1t26.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 5NUE NAD 33.1325
2 5NUF NAD 33.1325
3 5NUE NAD 33.1325
Pocket No.: 6; Query (leader) PDB : 1T26; Ligand: GBD; 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: 1t26.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1T26; Ligand: GBD; 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: 1t26.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1T26; Ligand: GBD; 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: 1t26.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
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