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Compile Data Set for Download or QSAR

Found 57 hits of Enz. Inhib. data with enzyme = 'Cytochrome P450 3A' and Substrate = 'BDBM8885'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12362
PNG
(3-(5-[1,3]Dithiolan-2-yl-furan-2-yl)pyridine | 3-[...)
Show SMILES C1CSC(S1)c1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C12H11NOS2/c1-2-9(8-13-5-1)10-3-4-11(14-10)12-15-6-7-16-12/h1-5,8,12H,6-7H2
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1.10E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12359
PNG
(1-({[5-(pyridin-3-yl)furan-2-yl]methyl}sulfanyl)et...)
Show SMILES CC(=O)SCc1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C12H11NO2S/c1-9(14)16-8-11-4-5-12(15-11)10-3-2-6-13-7-10/h2-7H,8H2,1H3
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1.50E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12351
PNG
(3-(3-methylthiophen-2-yl)pyridine | CHEMBL179669 |...)
Show SMILES Cc1ccsc1-c1cccnc1
Show InChI InChI=1S/C10H9NS/c1-8-4-6-12-10(8)9-3-2-5-11-7-9/h2-7H,1H3
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3.00E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12360
PNG
((5-Pyridin-3-yl-furan-2-yl)methanethiol | [5-(pyri...)
Show SMILES SCc1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C10H9NOS/c13-7-9-3-4-10(12-9)8-2-1-5-11-6-8/h1-6,13H,7H2
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3.10E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12361
PNG
(3-(5-((Methylthio)methyl)furan-2-yl)pyridine | 3-{...)
Show SMILES CSCc1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C11H11NOS/c1-14-8-10-4-5-11(13-10)9-3-2-6-12-7-9/h2-7H,8H2,1H3
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PubMed
7.40E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12348
PNG
(3-(pyridin-3-yl)prop-2-yn-1-amine | CHEMBL360541 |...)
Show SMILES NCC#Cc1cccnc1
Show InChI InChI=1S/C8H8N2/c9-5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,5,9H2
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1.52E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12354
PNG
(2-fluoro-5-(3-methylthiophen-2-yl)pyridine | CHEMB...)
Show SMILES Cc1ccsc1-c1ccc(F)nc1
Show InChI InChI=1S/C10H8FNS/c1-7-4-5-13-10(7)8-2-3-9(11)12-6-8/h2-6H,1H3
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1.96E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12367
PNG
(3-(4-Methylthiazol-2-yl)pyridine | 4-methyl-2-(pyr...)
Show SMILES Cc1csc(n1)-c1cccnc1
Show InChI InChI=1S/C9H8N2S/c1-7-6-12-9(11-7)8-3-2-4-10-5-8/h2-6H,1H3
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2.29E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12345
PNG
(CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...)
Show SMILES NCc1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2
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2.36E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12358
PNG
(3-(4-methylthiophen-3-yl)pyridine | CHEMBL179704 |...)
Show SMILES Cc1cscc1-c1cccnc1
Show InChI InChI=1S/C10H9NS/c1-8-6-12-7-10(8)9-3-2-4-11-5-9/h2-7H,1H3
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<2.50E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12355
PNG
(3-(thiophen-3-yl)pyridine | CHEMBL361153 | US86097...)
Show SMILES c1cc(cs1)-c1cccnc1
Show InChI InChI=1S/C9H7NS/c1-2-8(6-10-4-1)9-3-5-11-7-9/h1-7H
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PubMed
2.80E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12341
PNG
(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Show SMILES NCc1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C10H10N2S/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2
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PubMed
2.94E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12353
PNG
(3-(5-methyl-1H-imidazol-1-yl)pyridine | nicotine 3...)
Show SMILES Cc1cncn1-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-8-5-11-7-12(8)9-3-2-4-10-6-9/h2-7H,1H3
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5.45E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12363
PNG
((5-Phenylfuran-2-yl)methanamine | nicotine 3-heter...)
Show SMILES NCc1ccc(o1)-c1ccccc1
Show InChI InChI=1S/C11H11NO/c12-8-10-6-7-11(13-10)9-4-2-1-3-5-9/h1-7H,8,12H2
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PubMed
6.30E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12357
PNG
(3-(1H-imidazol-4-yl)pyridine | CHEMBL178516 | JMC5...)
Show SMILES c1nc(c[nH]1)-c1cccnc1
Show InChI InChI=1S/C8H7N3/c1-2-7(4-9-3-1)8-5-10-6-11-8/h1-6H,(H,10,11)
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PubMed
7.00E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12356
PNG
(3-(2-methyl-1H-imidazol-1-yl)pyridine | CHEMBL3688...)
Show SMILES Cc1nccn1-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-8-11-5-6-12(8)9-3-2-4-10-7-9/h2-7H,1H3
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PubMed
7.60E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12364
PNG
((5-Phenylthiophen-2-yl)methanamine | nicotine 3-he...)
Show SMILES NCc1ccc(s1)-c1ccccc1
Show InChI InChI=1S/C11H11NS/c12-8-10-6-7-11(13-10)9-4-2-1-3-5-9/h1-7H,8,12H2
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PubMed
9.55E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12344
PNG
(CHEMBL361969 | US8609708, 75 | dimethyl({[5-(pyrid...)
Show SMILES CN(C)Cc1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C12H14N2S/c1-14(2)9-11-5-6-12(15-11)10-4-3-7-13-8-10/h3-8H,9H2,1-2H3
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1.10E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12352
PNG
(3-(1-methyl-1H-imidazol-4-yl)pyridine | CHEMBL3609...)
Show SMILES Cn1cnc(c1)-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-12-6-9(11-7-12)8-3-2-4-10-5-8/h2-7H,1H3
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PubMed
1.31E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12347
PNG
(CHEMBL360998 | US8609708, 56 | dimethyl({[5-(pyrid...)
Show SMILES CN(C)Cc1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C12H14N2O/c1-14(2)9-11-5-6-12(15-11)10-4-3-7-13-8-10/h3-8H,9H2,1-2H3
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PubMed
1.47E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12349
PNG
(CHEMBL149808 | US8609708, 26 | methyl[3-(pyridin-3...)
Show SMILES CNCC#Cc1cccnc1
Show InChI InChI=1S/C9H10N2/c1-10-6-2-4-9-5-3-7-11-8-9/h3,5,7-8,10H,6H2,1H3
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PubMed
2.51E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12366
PNG
(3-Phenylthiophene | nicotine 3-heteroaromatic anal...)
Show SMILES c1cc(cs1)-c1ccccc1
Show InChI InChI=1S/C10H8S/c1-2-4-9(5-3-1)10-6-7-11-8-10/h1-8H
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>4.00E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12365
PNG
(3-Methyl-4-phenylthiophene | nicotine 3-heteroarom...)
Show SMILES Cc1cscc1-c1ccccc1
Show InChI InChI=1S/C11H10S/c1-9-7-12-8-11(9)10-5-3-2-4-6-10/h2-8H,1H3
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>4.00E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12350
PNG
(CHEMBL180270 | US8609708, 76 | dimethyl[3-(pyridin...)
Show SMILES CN(C)CC#Cc1cccnc1
Show InChI InChI=1S/C10H12N2/c1-12(2)8-4-6-10-5-3-7-11-9-10/h3,5,7,9H,8H2,1-2H3
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>4.00E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12346
PNG
(CHEMBL178938 | US8609708,16 | methyl({[5-(pyridin-...)
Show SMILES CNCc1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C11H12N2O/c1-12-8-10-4-5-11(14-10)9-3-2-6-13-7-9/h2-7,12H,8H2,1H3
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>4.00E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12343
PNG
(CHEMBL369285 | US8609708, 9 | methyl({[5-(pyridin-...)
Show SMILES CNCc1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C11H12N2S/c1-12-8-10-4-5-11(14-10)9-3-2-6-13-7-9/h2-7,12H,8H2,1H3
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>4.00E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12371
PNG
((3-(Pyridin-3-yl)isoxazol-5-yl)methanamine Dihydro...)
Show SMILES NCc1cc(no1)-c1cccnc1
Show InChI InChI=1S/C9H9N3O/c10-5-8-4-9(12-13-8)7-2-1-3-11-6-7/h1-4,6H,5,10H2
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>4.00E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12370
PNG
((3-(Pyridin-3-yl)-1H-pyrazol-5-yl)methanamine | [3...)
Show SMILES NCc1cc(n[nH]1)-c1cccnc1
Show InChI InChI=1S/C9H10N4/c10-5-8-4-9(13-12-8)7-2-1-3-11-6-7/h1-4,6H,5,10H2,(H,12,13)
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>4.00E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12369
PNG
(3-(Pyridin-3-yl)propan-1-amine | nicotine 3-hetero...)
Show SMILES NCCCc1cccnc1
Show InChI InChI=1S/C8H12N2/c9-5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5,9H2
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>4.00E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12368
PNG
(3-(1H-Pyrazol-3-yl)pyridine | 3-(1H-pyrazol-5-yl)p...)
Show SMILES c1cc(n[nH]1)-c1cccnc1
Show InChI InChI=1S/C8H7N3/c1-2-7(6-9-4-1)8-3-5-10-11-8/h1-6H,(H,10,11)
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>4.00E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM151585
PNG
(US8987315, Ketoconazole | US9180183, Ketoconazole ...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
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n/an/a 20n/an/an/an/an/an/a



NMMLSC

US Patent


Assay Description
Specific aspects of the incubation conditions for each assay (e.g., protein concentration, incubation time, etc.) are defined in Walsky & Obach, 2004...


US Patent US9688624 (2017)


BindingDB Entry DOI: 10.7270/Q2416V6H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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n/an/a 72n/an/an/an/an/an/a



Saarland University



Assay Description
To measure CYP3A4 activity, the product of testosterone 6-hydroxylation, 6beta-hydroxytestosterone was determined. After incubation, the reaction was...


J Med Chem 51: 5009-18 (2008)


Article DOI: 10.1021/jm800355c
BindingDB Entry DOI: 10.7270/Q2TB156N
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM25446
PNG
(4-[6-(4-fluorophenyl)-1H-inden-3-yl]pyridine | Abi...)
Show SMILES Fc1ccc(cc1)-c1ccc2C(=CCc2c1)c1ccncc1
Show InChI InChI=1S/C20H14FN/c21-18-5-1-14(2-6-18)16-3-7-20-17(13-16)4-8-19(20)15-9-11-22-12-10-15/h1-3,5-13H,4H2
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n/an/a 159n/an/an/an/an/an/a



Saarland University



Assay Description
To measure CYP3A4 activity, the product of testosterone 6-hydroxylation, 6beta-hydroxytestosterone was determined. After incubation, the reaction was...


J Med Chem 51: 5009-18 (2008)


Article DOI: 10.1021/jm800355c
BindingDB Entry DOI: 10.7270/Q2TB156N
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM25450
PNG
(4-[5-(pyridin-4-yl)-7,8-dihydronaphthalen-2-yl]ben...)
Show SMILES Oc1ccc(cc1O)-c1ccc2C(=CCCc2c1)c1ccncc1
Show InChI InChI=1S/C21H17NO2/c23-20-7-5-16(13-21(20)24)15-4-6-19-17(12-15)2-1-3-18(19)14-8-10-22-11-9-14/h3-13,23-24H,1-2H2
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n/an/a 357n/an/an/an/an/an/a



Saarland University



Assay Description
To measure CYP3A4 activity, the product of testosterone 6-hydroxylation, 6beta-hydroxytestosterone was determined. After incubation, the reaction was...


J Med Chem 51: 5009-18 (2008)


Article DOI: 10.1021/jm800355c
BindingDB Entry DOI: 10.7270/Q2TB156N
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM25456
PNG
(4-[5-(pyridin-4-yl)-5,6,7,8-tetrahydronaphthalen-2...)
Show SMILES Oc1ccc(cc1O)-c1ccc2C(CCCc2c1)c1ccncc1
Show InChI InChI=1S/C21H19NO2/c23-20-7-5-16(13-21(20)24)15-4-6-19-17(12-15)2-1-3-18(19)14-8-10-22-11-9-14/h4-13,18,23-24H,1-3H2
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n/an/a 632n/an/an/an/an/an/a



Saarland University



Assay Description
To measure CYP3A4 activity, the product of testosterone 6-hydroxylation, 6beta-hydroxytestosterone was determined. After incubation, the reaction was...


J Med Chem 51: 5009-18 (2008)


Article DOI: 10.1021/jm800355c
BindingDB Entry DOI: 10.7270/Q2TB156N
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM25453
PNG
(4-[5-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]py...)
Show SMILES Fc1ccc(cc1)-c1ccc2C(CCc2c1)c1ccncc1
Show InChI InChI=1S/C20H16FN/c21-18-5-1-14(2-6-18)16-3-7-20-17(13-16)4-8-19(20)15-9-11-22-12-10-15/h1-3,5-7,9-13,19H,4,8H2
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n/an/a 1.09E+3n/an/an/an/an/an/a



Saarland University



Assay Description
To measure CYP3A4 activity, the product of testosterone 6-hydroxylation, 6beta-hydroxytestosterone was determined. After incubation, the reaction was...


J Med Chem 51: 5009-18 (2008)


Article DOI: 10.1021/jm800355c
BindingDB Entry DOI: 10.7270/Q2TB156N
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM25452
PNG
(3-[5-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]py...)
Show SMILES Fc1ccc(cc1)-c1ccc2C(CCc2c1)c1cccnc1
Show InChI InChI=1S/C20H16FN/c21-18-7-3-14(4-8-18)15-5-9-19-16(12-15)6-10-20(19)17-2-1-11-22-13-17/h1-5,7-9,11-13,20H,6,10H2
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n/an/a 1.70E+3n/an/an/an/an/an/a



Saarland University



Assay Description
To measure CYP3A4 activity, the product of testosterone 6-hydroxylation, 6beta-hydroxytestosterone was determined. After incubation, the reaction was...


J Med Chem 51: 5009-18 (2008)


Article DOI: 10.1021/jm800355c
BindingDB Entry DOI: 10.7270/Q2TB156N
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM25451
PNG
(2-fluoro-4-[5-(pyridin-4-yl)-7,8-dihydronaphthalen...)
Show SMILES Oc1ccc(cc1F)-c1ccc2C(=CCCc2c1)c1ccncc1
Show InChI InChI=1S/C21H16FNO/c22-20-13-16(5-7-21(20)24)15-4-6-19-17(12-15)2-1-3-18(19)14-8-10-23-11-9-14/h3-13,24H,1-2H2
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n/an/a 2.11E+3n/an/an/an/an/an/a



Saarland University



Assay Description
To measure CYP3A4 activity, the product of testosterone 6-hydroxylation, 6beta-hydroxytestosterone was determined. After incubation, the reaction was...


J Med Chem 51: 5009-18 (2008)


Article DOI: 10.1021/jm800355c
BindingDB Entry DOI: 10.7270/Q2TB156N
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM25454
PNG
(4-[6-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen...)
Show SMILES Fc1ccc(cc1)-c1ccc2C(CCCc2c1)c1ccncc1
Show InChI InChI=1S/C21H18FN/c22-19-7-4-15(5-8-19)17-6-9-21-18(14-17)2-1-3-20(21)16-10-12-23-13-11-16/h4-14,20H,1-3H2
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n/an/a 2.17E+3n/an/an/an/an/an/a



Saarland University



Assay Description
To measure CYP3A4 activity, the product of testosterone 6-hydroxylation, 6beta-hydroxytestosterone was determined. After incubation, the reaction was...


J Med Chem 51: 5009-18 (2008)


Article DOI: 10.1021/jm800355c
BindingDB Entry DOI: 10.7270/Q2TB156N
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM25455
PNG
(4-[6-(3,4-difluorophenyl)-1,2,3,4-tetrahydronaphth...)
Show SMILES Fc1ccc(cc1F)-c1ccc2C(CCCc2c1)c1ccncc1
Show InChI InChI=1S/C21H17F2N/c22-20-7-5-16(13-21(20)23)15-4-6-19-17(12-15)2-1-3-18(19)14-8-10-24-11-9-14/h4-13,18H,1-3H2
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n/an/a 2.30E+3n/an/an/an/an/an/a



Saarland University



Assay Description
To measure CYP3A4 activity, the product of testosterone 6-hydroxylation, 6beta-hydroxytestosterone was determined. After incubation, the reaction was...


J Med Chem 51: 5009-18 (2008)


Article DOI: 10.1021/jm800355c
BindingDB Entry DOI: 10.7270/Q2TB156N
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM25447
PNG
(4-[6-(4-methoxyphenyl)-1H-inden-3-yl]pyridine | Ab...)
Show SMILES COc1ccc(cc1)-c1ccc2C(=CCc2c1)c1ccncc1
Show InChI InChI=1S/C21H17NO/c1-23-19-6-2-15(3-7-19)17-4-8-21-18(14-17)5-9-20(21)16-10-12-22-13-11-16/h2-4,6-14H,5H2,1H3
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n/an/a 2.39E+3n/an/an/an/an/an/a



Saarland University



Assay Description
To measure CYP3A4 activity, the product of testosterone 6-hydroxylation, 6beta-hydroxytestosterone was determined. After incubation, the reaction was...


J Med Chem 51: 5009-18 (2008)


Article DOI: 10.1021/jm800355c
BindingDB Entry DOI: 10.7270/Q2TB156N
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM25458
PNG
((1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1
Show InChI InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



Saarland University



Assay Description
To measure CYP3A4 activity, the product of testosterone 6-hydroxylation, 6beta-hydroxytestosterone was determined. After incubation, the reaction was...


J Med Chem 51: 5009-18 (2008)


Article DOI: 10.1021/jm800355c
BindingDB Entry DOI: 10.7270/Q2TB156N
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM25439
PNG
(5-(4-fluorophenyl)-1-(pyridin-4-yl)-2,3-dihydro-1H...)
Show SMILES OC1(CCc2cc(ccc12)-c1ccc(F)cc1)c1ccncc1
Show InChI InChI=1S/C20H16FNO/c21-18-4-1-14(2-5-18)15-3-6-19-16(13-15)7-10-20(19,23)17-8-11-22-12-9-17/h1-6,8-9,11-13,23H,7,10H2
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n/an/a 3.23E+3n/an/an/an/an/an/a



Saarland University



Assay Description
To measure CYP3A4 activity, the product of testosterone 6-hydroxylation, 6beta-hydroxytestosterone was determined. After incubation, the reaction was...


J Med Chem 51: 5009-18 (2008)


Article DOI: 10.1021/jm800355c
BindingDB Entry DOI: 10.7270/Q2TB156N
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM25440
PNG
(5-(4-methoxyphenyl)-1-(pyridin-4-yl)-2,3-dihydro-1...)
Show SMILES COc1ccc(cc1)-c1ccc2c(CCC2(O)c2ccncc2)c1
Show InChI InChI=1S/C21H19NO2/c1-24-19-5-2-15(3-6-19)16-4-7-20-17(14-16)8-11-21(20,23)18-9-12-22-13-10-18/h2-7,9-10,12-14,23H,8,11H2,1H3
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UniChem

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Article
PubMed
n/an/a 3.29E+3n/an/an/an/an/an/a



Saarland University



Assay Description
To measure CYP3A4 activity, the product of testosterone 6-hydroxylation, 6beta-hydroxytestosterone was determined. After incubation, the reaction was...


J Med Chem 51: 5009-18 (2008)


Article DOI: 10.1021/jm800355c
BindingDB Entry DOI: 10.7270/Q2TB156N
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM25441
PNG
(5-(3-fluoro-4-methoxyphenyl)-1-(pyridin-4-yl)-2,3-...)
Show SMILES COc1ccc(cc1F)-c1ccc2c(CCC2(O)c2ccncc2)c1
Show InChI InChI=1S/C21H18FNO2/c1-25-20-5-3-15(13-19(20)22)14-2-4-18-16(12-14)6-9-21(18,24)17-7-10-23-11-8-17/h2-5,7-8,10-13,24H,6,9H2,1H3
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UniChem

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PubMed
n/an/a 3.36E+3n/an/an/an/an/an/a



Saarland University



Assay Description
To measure CYP3A4 activity, the product of testosterone 6-hydroxylation, 6beta-hydroxytestosterone was determined. After incubation, the reaction was...


J Med Chem 51: 5009-18 (2008)


Article DOI: 10.1021/jm800355c
BindingDB Entry DOI: 10.7270/Q2TB156N
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM25457
PNG
(2-fluoro-4-[5-(pyridin-4-yl)-5,6,7,8-tetrahydronap...)
Show SMILES Oc1ccc(cc1F)-c1ccc2C(CCCc2c1)c1ccncc1
Show InChI InChI=1S/C21H18FNO/c22-20-13-16(5-7-21(20)24)15-4-6-19-17(12-15)2-1-3-18(19)14-8-10-23-11-9-14/h4-13,18,24H,1-3H2
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PubMed
n/an/a 3.39E+3n/an/an/an/an/an/a



Saarland University



Assay Description
To measure CYP3A4 activity, the product of testosterone 6-hydroxylation, 6beta-hydroxytestosterone was determined. After incubation, the reaction was...


J Med Chem 51: 5009-18 (2008)


Article DOI: 10.1021/jm800355c
BindingDB Entry DOI: 10.7270/Q2TB156N
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM25449
PNG
(4-[6-(3,4-difluorophenyl)-3,4-dihydronaphthalen-1-...)
Show SMILES Fc1ccc(cc1F)-c1ccc2C(=CCCc2c1)c1ccncc1
Show InChI InChI=1S/C21H15F2N/c22-20-7-5-16(13-21(20)23)15-4-6-19-17(12-15)2-1-3-18(19)14-8-10-24-11-9-14/h3-13H,1-2H2
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PubMed
n/an/a 3.64E+3n/an/an/an/an/an/a



Saarland University



Assay Description
To measure CYP3A4 activity, the product of testosterone 6-hydroxylation, 6beta-hydroxytestosterone was determined. After incubation, the reaction was...


J Med Chem 51: 5009-18 (2008)


Article DOI: 10.1021/jm800355c
BindingDB Entry DOI: 10.7270/Q2TB156N
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM25448
PNG
(4-[6-(4-fluorophenyl)-3,4-dihydronaphthalen-1-yl]p...)
Show SMILES Fc1ccc(cc1)-c1ccc2C(=CCCc2c1)c1ccncc1
Show InChI InChI=1S/C21H16FN/c22-19-7-4-15(5-8-19)17-6-9-21-18(14-17)2-1-3-20(21)16-10-12-23-13-11-16/h3-14H,1-2H2
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n/an/a 4.20E+3n/an/an/an/an/an/a



Saarland University



Assay Description
To measure CYP3A4 activity, the product of testosterone 6-hydroxylation, 6beta-hydroxytestosterone was determined. After incubation, the reaction was...


J Med Chem 51: 5009-18 (2008)


Article DOI: 10.1021/jm800355c
BindingDB Entry DOI: 10.7270/Q2TB156N
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM25445
PNG
(3-[6-(4-fluorophenyl)-1H-inden-3-yl]pyridine | Abi...)
Show SMILES Fc1ccc(cc1)-c1ccc2C(=CCc2c1)c1cccnc1
Show InChI InChI=1S/C20H14FN/c21-18-7-3-14(4-8-18)15-5-9-19-16(12-15)6-10-20(19)17-2-1-11-22-13-17/h1-5,7-13H,6H2
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Article
PubMed
n/an/a 6.95E+3n/an/an/an/an/an/a



Saarland University



Assay Description
To measure CYP3A4 activity, the product of testosterone 6-hydroxylation, 6beta-hydroxytestosterone was determined. After incubation, the reaction was...


J Med Chem 51: 5009-18 (2008)


Article DOI: 10.1021/jm800355c
BindingDB Entry DOI: 10.7270/Q2TB156N
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM25442
PNG
(6-(4-fluorophenyl)-1-(pyridin-4-yl)-1,2,3,4-tetrah...)
Show SMILES OC1(CCCc2cc(ccc12)-c1ccc(F)cc1)c1ccncc1
Show InChI InChI=1S/C21H18FNO/c22-19-6-3-15(4-7-19)16-5-8-20-17(14-16)2-1-11-21(20,24)18-9-12-23-13-10-18/h3-10,12-14,24H,1-2,11H2
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PubMed
n/an/a 8.76E+3n/an/an/an/an/an/a



Saarland University



Assay Description
To measure CYP3A4 activity, the product of testosterone 6-hydroxylation, 6beta-hydroxytestosterone was determined. After incubation, the reaction was...


J Med Chem 51: 5009-18 (2008)


Article DOI: 10.1021/jm800355c
BindingDB Entry DOI: 10.7270/Q2TB156N
More data for this
Ligand-Target Pair
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