Found 14 hits with Last Name = 'shackett' and Initial = 'mn' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50359617
(CHEMBL1928243)Show SMILES CC(C)(C)CC(N1CCC(CC1)C(F)(F)F)c1ccc(CC(O)=O)cc1-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C27H31F6NO2/c1-25(2,3)16-23(34-12-10-20(11-13-34)27(31,32)33)21-9-4-17(15-24(35)36)14-22(21)18-5-7-19(8-6-18)26(28,29)30/h4-9,14,20,23H,10-13,15-16H2,1-3H3,(H,35,36) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 |
Bioorg Med Chem Lett 21: 7277-80 (2011)
Article DOI: 10.1016/j.bmcl.2011.10.047
BindingDB Entry DOI: 10.7270/Q2P55NZV |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50359617
(CHEMBL1928243)Show SMILES CC(C)(C)CC(N1CCC(CC1)C(F)(F)F)c1ccc(CC(O)=O)cc1-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C27H31F6NO2/c1-25(2,3)16-23(34-12-10-20(11-13-34)27(31,32)33)21-9-4-17(15-24(35)36)14-22(21)18-5-7-19(8-6-18)26(28,29)30/h4-9,14,20,23H,10-13,15-16H2,1-3H3,(H,35,36) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 |
Bioorg Med Chem Lett 21: 7277-80 (2011)
Article DOI: 10.1016/j.bmcl.2011.10.047
BindingDB Entry DOI: 10.7270/Q2P55NZV |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50359617
(CHEMBL1928243)Show SMILES CC(C)(C)CC(N1CCC(CC1)C(F)(F)F)c1ccc(CC(O)=O)cc1-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C27H31F6NO2/c1-25(2,3)16-23(34-12-10-20(11-13-34)27(31,32)33)21-9-4-17(15-24(35)36)14-22(21)18-5-7-19(8-6-18)26(28,29)30/h4-9,14,20,23H,10-13,15-16H2,1-3H3,(H,35,36) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 |
Bioorg Med Chem Lett 21: 7277-80 (2011)
Article DOI: 10.1016/j.bmcl.2011.10.047
BindingDB Entry DOI: 10.7270/Q2P55NZV |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50359617
(CHEMBL1928243)Show SMILES CC(C)(C)CC(N1CCC(CC1)C(F)(F)F)c1ccc(CC(O)=O)cc1-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C27H31F6NO2/c1-25(2,3)16-23(34-12-10-20(11-13-34)27(31,32)33)21-9-4-17(15-24(35)36)14-22(21)18-5-7-19(8-6-18)26(28,29)30/h4-9,14,20,23H,10-13,15-16H2,1-3H3,(H,35,36) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C19 |
Bioorg Med Chem Lett 21: 7277-80 (2011)
Article DOI: 10.1016/j.bmcl.2011.10.047
BindingDB Entry DOI: 10.7270/Q2P55NZV |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50359617
(CHEMBL1928243)Show SMILES CC(C)(C)CC(N1CCC(CC1)C(F)(F)F)c1ccc(CC(O)=O)cc1-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C27H31F6NO2/c1-25(2,3)16-23(34-12-10-20(11-13-34)27(31,32)33)21-9-4-17(15-24(35)36)14-22(21)18-5-7-19(8-6-18)26(28,29)30/h4-9,14,20,23H,10-13,15-16H2,1-3H3,(H,35,36) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 |
Bioorg Med Chem Lett 21: 7277-80 (2011)
Article DOI: 10.1016/j.bmcl.2011.10.047
BindingDB Entry DOI: 10.7270/Q2P55NZV |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 2
(Homo sapiens (Human)) | BDBM50391758
(CHEMBL2146750)Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of COX2 |
ACS Med Chem Lett 2: 786-791 (2011)
Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50391758
(CHEMBL2146750)Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >3.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 |
ACS Med Chem Lett 2: 786-791 (2011)
Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50391758
(CHEMBL2146750)Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >3.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 |
ACS Med Chem Lett 2: 786-791 (2011)
Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50391758
(CHEMBL2146750)Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >3.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C19 |
ACS Med Chem Lett 2: 786-791 (2011)
Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50391758
(CHEMBL2146750)Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >3.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 |
ACS Med Chem Lett 2: 786-791 (2011)
Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50391758
(CHEMBL2146750)Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >3.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 |
ACS Med Chem Lett 2: 786-791 (2011)
Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 1
(Homo sapiens (Human)) | BDBM50391758
(CHEMBL2146750)Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of COX1 |
ACS Med Chem Lett 2: 786-791 (2011)
Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50391758
(CHEMBL2146750)Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.50E+4 | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
ACS Med Chem Lett 2: 786-791 (2011)
Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50391759
(CHEMBL2146751)Show SMILES C[C@H](C(O)=O)c1ccc([C@@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 4.60E+3 | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
ACS Med Chem Lett 2: 786-791 (2011)
Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q |
More data for this
Ligand-Target Pair | |
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