BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 29 hits with Last Name = 'abt' and Initial = 'j'   
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
Protein kinase C, epsilon


(Homo sapiens (human))
BDBM50046071
PNG
(CHEMBL3310277)
Show SMILES OCCc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C19H15F3N4O/c20-19(21,22)16-15-14(1-5-24-17(15)26-25-16)12-7-11(2-6-27)8-13(9-12)18(10-23)3-4-18/h1,5,7-9,27H,2-4,6H2,(H,24,25,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
25n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (human))
BDBM50046102
PNG
(CHEMBL3310293)
Show SMILES OCC(O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C20H17F3N4O2/c21-20(22,23)17-16-15(1-4-25-18(16)27-26-17)12-5-11(7-14(29)9-28)6-13(8-12)19(10-24)2-3-19/h1,4-6,8,14,28-29H,2-3,7,9H2,(H,25,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
26n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (human))
BDBM50046097
PNG
(CHEMBL3310288)
Show SMILES OC(Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F)C1CC1
Show InChI InChI=1S/C22H19F3N4O/c23-22(24,25)19-18-16(3-6-27-20(18)29-28-19)14-7-12(9-17(30)13-1-2-13)8-15(10-14)21(11-26)4-5-21/h3,6-8,10,13,17,30H,1-2,4-5,9H2,(H,27,28,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
30n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (human))
BDBM50046066
PNG
(CHEMBL3310284)
Show SMILES CC(=O)NCCc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C21H18F3N5O/c1-12(30)26-6-2-13-8-14(10-15(9-13)20(11-25)4-5-20)16-3-7-27-19-17(16)18(28-29-19)21(22,23)24/h3,7-10H,2,4-6H2,1H3,(H,26,30)(H,27,28,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
32n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (human))
BDBM50046095
PNG
(CHEMBL3310286)
Show SMILES C[C@@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C20H17F3N4O/c1-11(28)6-12-7-13(9-14(8-12)19(10-24)3-4-19)15-2-5-25-18-16(15)17(26-27-18)20(21,22)23/h2,5,7-9,11,28H,3-4,6H2,1H3,(H,25,26,27)/t11-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
34n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50281603
PNG
([Hydroxy-((2E,6E)-3,7,11-trimethyl-dodeca-2,6,10-t...)
Show SMILES CC(C)=CCC\C(C)=C/CC\C(C)=C\COCP([O-])(=O)CP([O-])([O-])=O
Show InChI InChI=1S/C17H32O6P2/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-23-13-24(18,19)14-25(20,21)22/h7,9,11H,5-6,8,10,12-14H2,1-4H3,(H,18,19)(H2,20,21,22)/p-3/b16-9-,17-11+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
37n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibitory potency against rat liver microsomal squalene synthase


Bioorg Med Chem Lett 3: 595-600 (1993)


Article DOI: 10.1016/S0960-894X(01)81236-1
BindingDB Entry DOI: 10.7270/Q25Q4WMR
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (human))
BDBM50046058
PNG
(CHEMBL3310294)
Show SMILES OC[C@@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C20H17F3N4O2/c21-20(22,23)17-16-15(1-4-25-18(16)27-26-17)12-5-11(7-14(29)9-28)6-13(8-12)19(10-24)2-3-19/h1,4-6,8,14,28-29H,2-3,7,9H2,(H,25,26,27)/t14-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
37n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (human))
BDBM50046059
PNG
(CHEMBL3310295)
Show SMILES OC[C@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C20H17F3N4O2/c21-20(22,23)17-16-15(1-4-25-18(16)27-26-17)12-5-11(7-14(29)9-28)6-13(8-12)19(10-24)2-3-19/h1,4-6,8,14,28-29H,2-3,7,9H2,(H,25,26,27)/t14-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
41n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (human))
BDBM50046098
PNG
(CHEMBL3310289)
Show SMILES CCC(O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C21H19F3N4O/c1-2-15(29)9-12-7-13(10-14(8-12)20(11-25)4-5-20)16-3-6-26-19-17(16)18(27-28-19)21(22,23)24/h3,6-8,10,15,29H,2,4-5,9H2,1H3,(H,26,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
49n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (human))
BDBM50046069
PNG
(CHEMBL3310285)
Show SMILES CS(=O)(=O)NCCc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C20H18F3N5O2S/c1-31(29,30)26-7-2-12-8-13(10-14(9-12)19(11-24)4-5-19)15-3-6-25-18-16(15)17(27-28-18)20(21,22)23/h3,6,8-10,26H,2,4-5,7H2,1H3,(H,25,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
50n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (human))
BDBM50046096
PNG
(CHEMBL3310287)
Show SMILES C[C@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C20H17F3N4O/c1-11(28)6-12-7-13(9-14(8-12)19(10-24)3-4-19)15-2-5-25-18-16(15)17(26-27-18)20(21,22)23/h2,5,7-9,11,28H,3-4,6H2,1H3,(H,25,26,27)/t11-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
51n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (human))
BDBM50046103
PNG
(CHEMBL3310296)
Show SMILES COCC(O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C21H19F3N4O2/c1-30-10-15(29)8-12-6-13(9-14(7-12)20(11-25)3-4-20)16-2-5-26-19-17(16)18(27-28-19)21(22,23)24/h2,5-7,9,15,29H,3-4,8,10H2,1H3,(H,26,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
77n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (human))
BDBM50046088
PNG
(CHEMBL3310278)
Show SMILES CCc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C19H15F3N4/c1-2-11-7-12(9-13(8-11)18(10-23)4-5-18)14-3-6-24-17-15(14)16(25-26-17)19(20,21)22/h3,6-9H,2,4-5H2,1H3,(H,24,25,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
78n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (human))
BDBM50046089
PNG
(CHEMBL3310279)
Show SMILES FCCc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C19H14F4N4/c20-5-1-11-7-12(9-13(8-11)18(10-24)3-4-18)14-2-6-25-17-15(14)16(26-27-17)19(21,22)23/h2,6-9H,1,3-5H2,(H,25,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
90n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (human))
BDBM50046093
PNG
(CHEMBL3310282)
Show SMILES CC(=O)OCCc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C21H17F3N4O2/c1-12(29)30-7-3-13-8-14(10-15(9-13)20(11-25)4-5-20)16-2-6-26-19-17(16)18(27-28-19)21(22,23)24/h2,6,8-10H,3-5,7H2,1H3,(H,26,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
119n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (human))
BDBM50046092
PNG
(CHEMBL3310281)
Show SMILES COCCc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C20H17F3N4O/c1-28-7-3-12-8-13(10-14(9-12)19(11-24)4-5-19)15-2-6-25-18-16(15)17(26-27-18)20(21,22)23/h2,6,8-10H,3-5,7H2,1H3,(H,25,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
145n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (human))
BDBM50046094
PNG
(CHEMBL3310283)
Show SMILES NCCc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C19H16F3N5/c20-19(21,22)16-15-14(2-6-25-17(15)27-26-16)12-7-11(1-5-23)8-13(9-12)18(10-24)3-4-18/h2,6-9H,1,3-5,23H2,(H,25,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
183n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (human))
BDBM50046091
PNG
(CHEMBL3310280)
Show SMILES FC(F)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C19H13F5N4/c20-14(21)7-10-5-11(8-12(6-10)18(9-25)2-3-18)13-1-4-26-17-15(13)16(27-28-17)19(22,23)24/h1,4-6,8,14H,2-3,7H2,(H,26,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
194n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (human))
BDBM50046099
PNG
(CHEMBL3310290)
Show SMILES CC(C)C(O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C22H21F3N4O/c1-12(2)17(30)9-13-7-14(10-15(8-13)21(11-26)4-5-21)16-3-6-27-20-18(16)19(28-29-20)22(23,24)25/h3,6-8,10,12,17,30H,4-5,9H2,1-2H3,(H,27,28,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
215n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (human))
BDBM50046100
PNG
(CHEMBL3310291)
Show SMILES OC(Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H14F6N4O/c21-19(22,23)14(31)7-10-5-11(8-12(6-10)18(9-27)2-3-18)13-1-4-28-17-15(13)16(29-30-17)20(24,25)26/h1,4-6,8,14,31H,2-3,7H2,(H,28,29,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
267n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (human))
BDBM50046101
PNG
(CHEMBL3310292)
Show SMILES OC(=O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C19H13F3N4O2/c20-19(21,22)16-15-13(1-4-24-17(15)26-25-16)11-5-10(7-14(27)28)6-12(8-11)18(9-23)2-3-18/h1,4-6,8H,2-3,7H2,(H,27,28)(H,24,25,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
446n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50046069
PNG
(CHEMBL3310285)
Show SMILES CS(=O)(=O)NCCc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C20H18F3N5O2S/c1-31(29,30)26-7-2-12-8-13(10-14(9-12)19(11-24)4-5-19)15-3-6-25-18-16(15)17(27-28-18)20(21,22)23/h3,6,8-10,26H,2,4-5,7H2,1H3,(H,25,27,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.00E+3n/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using testosterone as substrate after 10 mins by SPE-MS analysis in presence of NADPH


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50046066
PNG
(CHEMBL3310284)
Show SMILES CC(=O)NCCc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C21H18F3N5O/c1-12(30)26-6-2-13-8-14(10-15(9-13)20(11-25)4-5-20)16-3-7-27-19-17(16)18(28-29-19)21(22,23)24/h3,7-10H,2,4-6H2,1H3,(H,26,30)(H,27,28,29)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.50E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 using dextromethorphan as substrate after 10 mins by SPE-MS analysis in presence of NADPH


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50046058
PNG
(CHEMBL3310294)
Show SMILES OC[C@@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C20H17F3N4O2/c21-20(22,23)17-16-15(1-4-25-18(16)27-26-17)12-5-11(7-14(29)9-28)6-13(8-12)19(10-24)2-3-19/h1,4-6,8,14,28-29H,2-3,7,9H2,(H,25,26,27)/t14-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using testosterone as substrate after 10 mins by SPE-MS analysis in presence of NADPH


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50046059
PNG
(CHEMBL3310295)
Show SMILES OC[C@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C20H17F3N4O2/c21-20(22,23)17-16-15(1-4-25-18(16)27-26-17)12-5-11(7-14(29)9-28)6-13(8-12)19(10-24)2-3-19/h1,4-6,8,14,28-29H,2-3,7,9H2,(H,25,26,27)/t14-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using testosterone as substrate after 10 mins by SPE-MS analysis in presence of NADPH


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50046058
PNG
(CHEMBL3310294)
Show SMILES OC[C@@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C20H17F3N4O2/c21-20(22,23)17-16-15(1-4-25-18(16)27-26-17)12-5-11(7-14(29)9-28)6-13(8-12)19(10-24)2-3-19/h1,4-6,8,14,28-29H,2-3,7,9H2,(H,25,26,27)/t14-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 using diclofenac as substrate after 10 mins by SPE-MS analysis in presence of NADPH


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50046058
PNG
(CHEMBL3310294)
Show SMILES OC[C@@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C20H17F3N4O2/c21-20(22,23)17-16-15(1-4-25-18(16)27-26-17)12-5-11(7-14(29)9-28)6-13(8-12)19(10-24)2-3-19/h1,4-6,8,14,28-29H,2-3,7,9H2,(H,25,26,27)/t14-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 using dextromethorphan as substrate after 10 mins by SPE-MS analysis in presence of NADPH


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50046059
PNG
(CHEMBL3310295)
Show SMILES OC[C@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C20H17F3N4O2/c21-20(22,23)17-16-15(1-4-25-18(16)27-26-17)12-5-11(7-14(29)9-28)6-13(8-12)19(10-24)2-3-19/h1,4-6,8,14,28-29H,2-3,7,9H2,(H,25,26,27)/t14-/m1/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 using dextromethorphan as substrate after 10 mins by SPE-MS analysis in presence of NADPH


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50046059
PNG
(CHEMBL3310295)
Show SMILES OC[C@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C20H17F3N4O2/c21-20(22,23)17-16-15(1-4-25-18(16)27-26-17)12-5-11(7-14(29)9-28)6-13(8-12)19(10-24)2-3-19/h1,4-6,8,14,28-29H,2-3,7,9H2,(H,25,26,27)/t14-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 using diclofenac as substrate after 10 mins by SPE-MS analysis in presence of NADPH


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair