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PubMed code 27774122

Compile data set for download or QSAR
Found 8 hits of Enzyme Inhibition Constant Data   
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
Proteinase-activated receptor 1 (PAR1)


(Homo sapiens (Human))
BDBM50197614
PNG
(CHEMBL3939323)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@H]12)c1cc[nH]n1
Show InChI InChI=1S/C27H24F2N4O2/c1-16-21(10-9-20-8-7-19(14-31-20)22-6-4-3-5-18(22)13-30)24-17(2)35-25(34)26(24,15-27(16,28)29)23-11-12-32-33-23/h3-12,14,16-17,21,24H,15H2,1-2H3,(H,32,33)/b10-9+/t16-,17+,21-,24-,26-/m0/s1
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Article
PubMed
n/an/a 0.990n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at PAR-1 in HEK293 cells incubated for 30 mins followed by Ala-parafluoroPhe-Arg-Cha-Cit-Try-NH2 substrate addition by calcium-5 ...


ACS Med Chem Lett 7: 881-883 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00327
BindingDB Entry DOI: 10.7270/Q2GQ70RQ
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1 (PAR1)


(Homo sapiens (Human))
BDBM50197581
PNG
(CHEMBL3929336)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@H]12)c1nnc(N)o1
Show InChI InChI=1S/C26H23F2N5O3/c1-14-19(10-9-18-8-7-17(12-31-18)20-6-4-3-5-16(20)11-29)21-15(2)35-23(34)25(21,13-26(14,27)28)22-32-33-24(30)36-22/h3-10,12,14-15,19,21H,13H2,1-2H3,(H2,30,33)/b10-9+/t14-,15+,19-,21-,25+/m0/s1
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PubMed
n/an/a 3.10n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at PAR-1 in HEK293 cells incubated for 30 mins followed by Ala-parafluoroPhe-Arg-Cha-Cit-Try-NH2 substrate addition by calcium-5 ...


ACS Med Chem Lett 7: 881-883 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00327
BindingDB Entry DOI: 10.7270/Q2GQ70RQ
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1 (PAR1)


(Homo sapiens (Human))
BDBM50197613
PNG
(CHEMBL3940415)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@H]12)c1n[nH]c(=O)o1
Show InChI InChI=1S/C26H22F2N4O4/c1-14-19(10-9-18-8-7-17(12-30-18)20-6-4-3-5-16(20)11-29)21-15(2)35-23(33)25(21,13-26(14,27)28)22-31-32-24(34)36-22/h3-10,12,14-15,19,21H,13H2,1-2H3,(H,32,34)/b10-9+/t14-,15+,19-,21-,25+/m0/s1
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PubMed
n/an/a 4.20n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at PAR-1 in HEK293 cells incubated for 30 mins followed by Ala-parafluoroPhe-Arg-Cha-Cit-Try-NH2 substrate addition by calcium-5 ...


ACS Med Chem Lett 7: 881-883 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00327
BindingDB Entry DOI: 10.7270/Q2GQ70RQ
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1 (PAR1)


(Homo sapiens (Human))
BDBM50197612
PNG
(CHEMBL3968866)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)[C@H]12)c1n[nH]c(=O)o1
Show InChI InChI=1S/C25H22F3N3O4/c1-13-19(9-8-18-7-6-16(11-29-18)15-4-3-5-17(26)10-15)20-14(2)34-22(32)24(20,12-25(13,27)28)21-30-31-23(33)35-21/h3-11,13-14,19-20H,12H2,1-2H3,(H,31,33)/b9-8+/t13-,14+,19-,20-,24+/m0/s1
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PubMed
n/an/a 29n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at PAR-1 in HEK293 cells incubated for 30 mins followed by Ala-parafluoroPhe-Arg-Cha-Cit-Try-NH2 substrate addition by calcium-5 ...


ACS Med Chem Lett 7: 881-883 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00327
BindingDB Entry DOI: 10.7270/Q2GQ70RQ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50197614
PNG
(CHEMBL3939323)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@H]12)c1cc[nH]n1
Show InChI InChI=1S/C27H24F2N4O2/c1-16-21(10-9-20-8-7-19(14-31-20)22-6-4-3-5-18(22)13-30)24-17(2)35-25(34)26(24,15-27(16,28)29)23-11-12-32-33-23/h3-12,14,16-17,21,24H,15H2,1-2H3,(H,32,33)/b10-9+/t16-,17+,21-,24-,26-/m0/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate after 10 mins in presence of NADP by rapidfire/MS analysis


ACS Med Chem Lett 7: 881-883 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00327
BindingDB Entry DOI: 10.7270/Q2GQ70RQ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50197581
PNG
(CHEMBL3929336)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@H]12)c1nnc(N)o1
Show InChI InChI=1S/C26H23F2N5O3/c1-14-19(10-9-18-8-7-17(12-31-18)20-6-4-3-5-16(20)11-29)21-15(2)35-23(34)25(21,13-26(14,27)28)22-32-33-24(30)36-22/h3-10,12,14-15,19,21H,13H2,1-2H3,(H2,30,33)/b10-9+/t14-,15+,19-,21-,25+/m0/s1
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PubMed
n/an/a 9.90E+3n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate after 10 mins in presence of NADP by rapidfire/MS analysis


ACS Med Chem Lett 7: 881-883 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00327
BindingDB Entry DOI: 10.7270/Q2GQ70RQ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50197613
PNG
(CHEMBL3940415)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@H]12)c1n[nH]c(=O)o1
Show InChI InChI=1S/C26H22F2N4O4/c1-14-19(10-9-18-8-7-17(12-30-18)20-6-4-3-5-16(20)11-29)21-15(2)35-23(33)25(21,13-26(14,27)28)22-31-32-24(34)36-22/h3-10,12,14-15,19,21H,13H2,1-2H3,(H,32,34)/b10-9+/t14-,15+,19-,21-,25+/m0/s1
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PubMed
n/an/a 2.18E+4n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate after 10 mins in presence of NADP by rapidfire/MS analysis


ACS Med Chem Lett 7: 881-883 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00327
BindingDB Entry DOI: 10.7270/Q2GQ70RQ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50197612
PNG
(CHEMBL3968866)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)[C@H]12)c1n[nH]c(=O)o1
Show InChI InChI=1S/C25H22F3N3O4/c1-13-19(9-8-18-7-6-16(11-29-18)15-4-3-5-17(26)10-15)20-14(2)34-22(32)24(20,12-25(13,27)28)21-30-31-23(33)35-21/h3-11,13-14,19-20H,12H2,1-2H3,(H,31,33)/b9-8+/t13-,14+,19-,20-,24+/m0/s1
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PubMed
n/an/a 5.00E+4n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate after 10 mins in presence of NADP by rapidfire/MS analysis


ACS Med Chem Lett 7: 881-883 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00327
BindingDB Entry DOI: 10.7270/Q2GQ70RQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%