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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Phosphatidylcholine-retinol O-acyltransferase'   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Phosphatidylcholine-retinol O-acyltransferase


(Homo sapiens)
BDBM50366388
PNG
(NEOMYCIN | NEOMYCIN A)
Show SMILES NCC1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](N)C[C@@H](N)[C@@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@@H](N)[C@H](O)[C@H]1O
Show InChI InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7+,8?,9+,10+,11-,12+,13+,14-,15+,16-,17+,18-,19+,20-,21+,22-,23-/m0/s1
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PubMed
n/an/a 1.49E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound tested in vitro for inhibition of translation using highly active Escherichia coli S30 and a plasmid containing a gene expressing truncated ...


Bioorg Med Chem Lett 13: 901-3 (2003)

More data for this
Ligand-Target Pair
Phosphatidylcholine-retinol O-acyltransferase


(Homo sapiens)
BDBM8580
PNG
((2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1R,2...)
Show SMILES NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1
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PubMed
n/an/a 3.86E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound tested in vitro for inhibition of translation using highly active Escherichia coli S30 and a plasmid containing a gene expressing truncated ...


Bioorg Med Chem Lett 13: 901-3 (2003)

More data for this
Ligand-Target Pair
Phosphatidylcholine-retinol O-acyltransferase


(Homo sapiens)
BDBM50124304
PNG
(5-Amino-2-aminomethyl-6-(3,5-diamino-2,6-dihydroxy...)
Show SMILES NCC1OC(OC2C(O)C(N)CC(N)C2O)C(N)C(O)C1O
Show InChI InChI=1S/C12H26N4O6/c13-2-5-9(19)10(20)6(16)12(21-5)22-11-7(17)3(14)1-4(15)8(11)18/h3-12,17-20H,1-2,13-16H2
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PubMed
n/an/a 1.52E+5n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound tested in vitro for inhibition of translation using highly active Escherichia coli S30 and a plasmid containing a gene expressing truncated ...


Bioorg Med Chem Lett 13: 901-3 (2003)

More data for this
Ligand-Target Pair
Phosphatidylcholine-retinol O-acyltransferase


(Homo sapiens)
BDBM50124304
PNG
(5-Amino-2-aminomethyl-6-(3,5-diamino-2,6-dihydroxy...)
Show SMILES NCC1OC(OC2C(O)C(N)CC(N)C2O)C(N)C(O)C1O
Show InChI InChI=1S/C12H26N4O6/c13-2-5-9(19)10(20)6(16)12(21-5)22-11-7(17)3(14)1-4(15)8(11)18/h3-12,17-20H,1-2,13-16H2
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PubMed
n/an/a 1.52E+5n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound tested in vitro for inhibition of translation using highly active Escherichia coli S30 and a plasmid containing a gene expressing truncated ...


Bioorg Med Chem Lett 13: 901-3 (2003)

More data for this
Ligand-Target Pair
Phosphatidylcholine-retinol O-acyltransferase


(Homo sapiens)
BDBM8580
PNG
((2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1R,2...)
Show SMILES NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1
NCI pathway
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KEGG

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KEGG
MMDB
PC cid
PC sid
PDB
UniChem

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AffyNet 
PubMed
n/an/a 1.98E+5n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound tested in vitro for inhibition of translation using highly active Escherichia coli S30 and a plasmid containing a gene expressing truncated ...


Bioorg Med Chem Lett 13: 901-3 (2003)

More data for this
Ligand-Target Pair