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Compile Data Set for Download or QSAR

Found 3 hits with Last Name = 'aburatani' and Initial = 'm'   
Target/Host
(Institution)
LigandTarget/Host
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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50241244
PNG
((E)-((2R,3S,4S,5R,6S)-6-(5,7-dihydroxy-2-(4-hydrox...)
Show SMILES O[C@@H]1[C@@H](COC(=O)C=Cc2ccc(O)cc2)O[C@@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)cc2)[C@H](O)[C@H]1O
Show InChI InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-33,36-39H,13H2/t21-,24-,26+,27-,30+/m1/s1
PDB
MMDB

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PC sid
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Article
PubMed
n/an/a 700n/an/an/an/an/an/a



Kanazawa University

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


J Nat Prod 67: 1839-41 (2004)


Article DOI: 10.1021/np0400104
BindingDB Entry DOI: 10.7270/Q2571BRZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50241244
PNG
((E)-((2R,3S,4S,5R,6S)-6-(5,7-dihydroxy-2-(4-hydrox...)
Show SMILES O[C@@H]1[C@@H](COC(=O)C=Cc2ccc(O)cc2)O[C@@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)cc2)[C@H](O)[C@H]1O
Show InChI InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-33,36-39H,13H2/t21-,24-,26+,27-,30+/m1/s1
PDB
MMDB

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PC sid
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Article
PubMed
n/an/a 700n/an/an/an/an/an/a



Kanazawa University

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


J Nat Prod 67: 1839-41 (2004)


Article DOI: 10.1021/np0400104
BindingDB Entry DOI: 10.7270/Q2571BRZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50260072
PNG
(1-(3-methylbutyryl)-phloroglucinol-glucopyranoside...)
Show SMILES CC(C)CC(=O)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C17H24O9/c1-7(2)3-9(20)13-10(21)4-8(19)5-11(13)25-17-16(24)15(23)14(22)12(6-18)26-17/h4-5,7,12,14-19,21-24H,3,6H2,1-2H3/t12-,14-,15+,16-,17-/m1/s1
PDB
MMDB

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PC sid
UniChem

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Article
PubMed
n/an/a 1.20E+5n/an/an/an/an/an/a



Kanazawa University

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


J Nat Prod 67: 1839-41 (2004)


Article DOI: 10.1021/np0400104
BindingDB Entry DOI: 10.7270/Q2571BRZ
More data for this
Ligand-Target Pair