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Compile Data Set for Download or QSAR

Found 294 hits Enz. Inhib. hit(s) with all data for entry = 50042808   
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
Serine protease 1


(Homo sapiens (Human))
BDBM639349
PNG
(2-(1-Methyl-1H-imidazol-2-yl)ethyl 3-[(5-chlorothi...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C)N1CC[C@H](O)C1=O |r|
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n/an/a 3.20E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM639340
PNG
(2-(1-Methyl-1H-imidazol-2-yl)ethyl 3-{[(5-chloro-2...)
Show SMILES Cc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C)N1CCCC1=O |r|
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n/an/a 3.20E+3n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM50547381
PNG
(CHEMBL4748513)
Show SMILES Cc1c(nc2ccc(Br)cc2c1C(=O)NCCc1cccnc1)-c1ccccc1
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n/an/a 3.40E+3n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inhibition of PGF2alpha-induced calcium flux preincubated for 10 mins fo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM639345
PNG
(2-(1-Methyl-1H-imidazol-2-yl)ethyl 3-[(5-chlorothi...)
Show SMILES Cc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C)N1CC[C@@H](O)C1=O |r|
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n/an/a 3.50E+3n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM639345
PNG
(2-(1-Methyl-1H-imidazol-2-yl)ethyl 3-[(5-chlorothi...)
Show SMILES Cc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C)N1CC[C@@H](O)C1=O |r|
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n/an/a 4.00E+3n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM639347
PNG
(3-(1-Methyl-1H-imidazol-2-yl)propyl 3-[(5-chloroth...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCCc1nccn1C)N1CC[C@H](O)C1=O |r|
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More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM639342
PNG
(2-(1-Methyl-1H-imidazol-2-yl)ethyl 3-{[(5-chloro-2...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C)N1CCCC1=O |r|
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n/an/a 4.07E+3n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM639348
PNG
(3-(1-Methyl-1H-imidazol-2-yl)propyl 3-[(5-chloroth...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCCc1nccn1C)N1CC[C@@H](O)C1=O |r|
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n/an/a 4.20E+3n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM50547380
PNG
(CHEMBL4790821)
Show SMILES Cc1c(nc2ccc(Br)cc2c1C(=O)NCCc1cccnc1)-c1cccs1
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n/an/a 4.40E+3n/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]prostaglandin E2 from full-length recombinant human EP2 receptor expressed in HEK293 cell membranes measured after 120 mins by sc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM639343
PNG
(3-(1-Methyl-1H-imidazol-2-yl)propyl 3-[(5-chloroth...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCCc1nccn1C)N1CCCC1=O |r|
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n/an/a 4.90E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM520770
PNG
((+/−)-5-[({6-Bromo-2-[3-ethylpiperidin-1-yl]...)
Show SMILES CCC1CCCN(C1)c1nc2ccc(Br)cc2c(C(=O)NCC(CCC(O)=O)c2ccccc2Cl)c1C
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n/an/a 5.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM520770
PNG
((+/−)-5-[({6-Bromo-2-[3-ethylpiperidin-1-yl]...)
Show SMILES CCC1CCCN(C1)c1nc2ccc(Br)cc2c(C(=O)NCC(CCC(O)=O)c2ccccc2Cl)c1C
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TBA

Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM520770
PNG
((+/−)-5-[({6-Bromo-2-[3-ethylpiperidin-1-yl]...)
Show SMILES CCC1CCCN(C1)c1nc2ccc(Br)cc2c(C(=O)NCC(CCC(O)=O)c2ccccc2Cl)c1C
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TBA

Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50547377
PNG
(CHEMBL4749767)
Show SMILES Cc1c(nc2ccc(Br)cc2c1C(=O)NCC(CCC(O)=O)c1c(F)ccc(F)c1Cl)-c1ccccc1
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TBA

Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
Kallikrein-1


(Homo sapiens (Human))
BDBM639321
PNG
(Methyl 3-{[(5-chloro-2-thienyl)carbonyl]amino}-N-{...)
Show SMILES COC(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCCC2=O)c1C |r|
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n/an/a 5.70E+3n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50547364
PNG
(CHEMBL4778430)
Show SMILES Cc1c(nc2ccc(Br)cc2c1C(=O)NCCc1ccccn1)-c1ccccc1
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n/an/a 6.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM639349
PNG
(2-(1-Methyl-1H-imidazol-2-yl)ethyl 3-[(5-chlorothi...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C)N1CC[C@H](O)C1=O |r|
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n/an/a 6.50E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM639343
PNG
(3-(1-Methyl-1H-imidazol-2-yl)propyl 3-[(5-chloroth...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCCc1nccn1C)N1CCCC1=O |r|
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n/an/a 6.90E+3n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM639341
PNG
(2-(1-Methyl-1H-imidazol-5-yl)ethyl 3-[(5-chlorothi...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1cncn1C)N1CCCC1=O |r|
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n/an/a 7.20E+3n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM639349
PNG
(2-(1-Methyl-1H-imidazol-2-yl)ethyl 3-[(5-chlorothi...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C)N1CC[C@H](O)C1=O |r|
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n/an/a 7.40E+3n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM639346
PNG
(2-(1-Methyl-1H-imidazol-2-yl)ethyl 3-[(5-chlorothi...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C)N1CC[C@@H](O)C1=O |r|
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n/an/a 7.50E+3n/an/an/an/an/an/a


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Ligand-Target Pair
Kallikrein-1


(Homo sapiens (Human))
BDBM639320
PNG
(1-Methylpiperidin-4-yl 3-{[(5-chloro-2-thienyl)car...)
Show SMILES CN1CCC(CC1)OC(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCCC2=O)c1C |r|
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n/an/a 7.60E+3n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM639341
PNG
(2-(1-Methyl-1H-imidazol-5-yl)ethyl 3-[(5-chlorothi...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1cncn1C)N1CCCC1=O |r|
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More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM639348
PNG
(3-(1-Methyl-1H-imidazol-2-yl)propyl 3-[(5-chloroth...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCCc1nccn1C)N1CC[C@@H](O)C1=O |r|
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n/an/a 8.10E+3n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM639343
PNG
(3-(1-Methyl-1H-imidazol-2-yl)propyl 3-[(5-chloroth...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCCc1nccn1C)N1CCCC1=O |r|
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n/an/a 8.30E+3n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM639347
PNG
(3-(1-Methyl-1H-imidazol-2-yl)propyl 3-[(5-chloroth...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCCc1nccn1C)N1CC[C@H](O)C1=O |r|
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n/an/a 8.30E+3n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50547379
PNG
(CHEMBL4784864)
Show SMILES Cc1c(nc2ccc(Br)cc2c1C(=O)NCC(CCC(O)=O)c1ccccc1Cl)N1CCCCCC1
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n/an/a 9.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50547367
PNG
(CHEMBL4756085)
Show SMILES Cc1c(CNc2ccc(cc2F)C(O)=O)c2cc(Br)ccc2nc1-c1ccccc1
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n/an/a 9.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50547379
PNG
(CHEMBL4784864)
Show SMILES Cc1c(nc2ccc(Br)cc2c1C(=O)NCC(CCC(O)=O)c1ccccc1Cl)N1CCCCCC1
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n/an/a 9.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM639340
PNG
(2-(1-Methyl-1H-imidazol-2-yl)ethyl 3-{[(5-chloro-2...)
Show SMILES Cc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C)N1CCCC1=O |r|
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n/an/a 9.10E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM639342
PNG
(2-(1-Methyl-1H-imidazol-2-yl)ethyl 3-{[(5-chloro-2...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C)N1CCCC1=O |r|
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n/an/a 9.30E+3n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM520995
PNG
((+)-5-[({6-Bromo-3-methyl-2-[(2H8)pyrrolidin-1-yl]...)
Show SMILES Cc1c(nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(O)=O)c1ccccc1Cl)N1CCCC1 |r|
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Assay Description
Displacement of [3H]prostaglandin E2 from full-length recombinant human EP4 receptor expressed in HEK293 cell membranes measured after 120 mins by sc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP3 subtype


(Homo sapiens (Human))
BDBM520995
PNG
((+)-5-[({6-Bromo-3-methyl-2-[(2H8)pyrrolidin-1-yl]...)
Show SMILES Cc1c(nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(O)=O)c1ccccc1Cl)N1CCCC1 |r|
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Displacement of [3H]prostaglandin E2 from full-length recombinant human EP3 receptor expressed in HEK293 cell membranes measured after 120 mins by sc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
Prostacyclin receptor


(Homo sapiens (Human))
BDBM520995
PNG
((+)-5-[({6-Bromo-3-methyl-2-[(2H8)pyrrolidin-1-yl]...)
Show SMILES Cc1c(nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(O)=O)c1ccccc1Cl)N1CCCC1 |r|
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Displacement of [3H]PGD2 from full-length recombinant human IP receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM520770
PNG
((+/−)-5-[({6-Bromo-2-[3-ethylpiperidin-1-yl]...)
Show SMILES CCC1CCCN(C1)c1nc2ccc(Br)cc2c(C(=O)NCC(CCC(O)=O)c2ccccc2Cl)c1C
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Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM297411
PNG
(4-{[(6-Bromo-3-methyl-2-phenylquinolin-4-yl)carbon...)
Show SMILES Cc1c(nc2ccc(Br)cc2c1C(=O)NC12CCC(CC1)(CC2)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C26H25BrN2O3/c1-16-21(23(30)29-26-12-9-25(10-13-26,11-14-26)24(31)32)19-15-18(27)7-8-20(19)28-22(16)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H,29,30)(H,31,32)
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Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 15 mins in presence of NADPH generating system by LC-MS/MS...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM297411
PNG
(4-{[(6-Bromo-3-methyl-2-phenylquinolin-4-yl)carbon...)
Show SMILES Cc1c(nc2ccc(Br)cc2c1C(=O)NC12CCC(CC1)(CC2)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C26H25BrN2O3/c1-16-21(23(30)29-26-12-9-25(10-13-26,11-14-26)24(31)32)19-15-18(27)7-8-20(19)28-22(16)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H,29,30)(H,31,32)
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Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate incubated for 15 mins in presence of NADPH generating system by LC-MS/M...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor


(Homo sapiens (Human))
BDBM520995
PNG
((+)-5-[({6-Bromo-3-methyl-2-[(2H8)pyrrolidin-1-yl]...)
Show SMILES Cc1c(nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(O)=O)c1ccccc1Cl)N1CCCC1 |r|
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Displacement of [3H]PGD2 from full-length recombinant human DP1 receptor expressed in Chem-1 cell membranes measured after 120 mins by scintillation ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM520995
PNG
((+)-5-[({6-Bromo-3-methyl-2-[(2H8)pyrrolidin-1-yl]...)
Show SMILES Cc1c(nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(O)=O)c1ccccc1Cl)N1CCCC1 |r|
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Displacement of [3H]PGD2 from full-length recombinant human CRTH2 receptor expressed in CHOK1 cell membranes measured after 120 mins by scintillation...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype


(Homo sapiens (Human))
BDBM520995
PNG
((+)-5-[({6-Bromo-3-methyl-2-[(2H8)pyrrolidin-1-yl]...)
Show SMILES Cc1c(nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(O)=O)c1ccccc1Cl)N1CCCC1 |r|
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Displacement of [3H]prostaglandin E2 from full-length recombinant human EP1 receptor expressed in HEK293 cell membranes measured after 60 mins by sci...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM520995
PNG
((+)-5-[({6-Bromo-3-methyl-2-[(2H8)pyrrolidin-1-yl]...)
Show SMILES Cc1c(nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(O)=O)c1ccccc1Cl)N1CCCC1 |r|
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Displacement of [3H]prostaglandin E2 from full-length recombinant human EP2 receptor expressed in HEK293 cell membranes measured after 120 mins by sc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM297411
PNG
(4-{[(6-Bromo-3-methyl-2-phenylquinolin-4-yl)carbon...)
Show SMILES Cc1c(nc2ccc(Br)cc2c1C(=O)NC12CCC(CC1)(CC2)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C26H25BrN2O3/c1-16-21(23(30)29-26-12-9-25(10-13-26,11-14-26)24(31)32)19-15-18(27)7-8-20(19)28-22(16)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H,29,30)(H,31,32)
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Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM297411
PNG
(4-{[(6-Bromo-3-methyl-2-phenylquinolin-4-yl)carbon...)
Show SMILES Cc1c(nc2ccc(Br)cc2c1C(=O)NC12CCC(CC1)(CC2)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C26H25BrN2O3/c1-16-21(23(30)29-26-12-9-25(10-13-26,11-14-26)24(31)32)19-15-18(27)7-8-20(19)28-22(16)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H,29,30)(H,31,32)
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Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 15 mins in presence of NADPH generating system by LC...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM297411
PNG
(4-{[(6-Bromo-3-methyl-2-phenylquinolin-4-yl)carbon...)
Show SMILES Cc1c(nc2ccc(Br)cc2c1C(=O)NC12CCC(CC1)(CC2)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C26H25BrN2O3/c1-16-21(23(30)29-26-12-9-25(10-13-26,11-14-26)24(31)32)19-15-18(27)7-8-20(19)28-22(16)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H,29,30)(H,31,32)
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Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 15 mins in presence of NADPH generating system by LC-MS/MS...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
Kallikrein-1


(Homo sapiens (Human))
BDBM639319
PNG
(2-(Dimethylamino)ethyl 3-{[(5-chloro-2-thienyl)car...)
Show SMILES CN(C)CCOC(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCCC2=O)c1C |r|
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Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM520867
PNG
((+/−)-5-({[6-Bromo-3-methyl-2-(piperidin-1-y...)
Show SMILES Cc1c(nc2ccc(Br)cc2c1C(=O)NCC(CCC(O)=O)c1c(F)ccc(F)c1Cl)N1CCCCC1
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n/an/a 1.20E+4n/an/an/an/an/an/a


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Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM520867
PNG
((+/−)-5-({[6-Bromo-3-methyl-2-(piperidin-1-y...)
Show SMILES Cc1c(nc2ccc(Br)cc2c1C(=O)NCC(CCC(O)=O)c1c(F)ccc(F)c1Cl)N1CCCCC1
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Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM639346
PNG
(2-(1-Methyl-1H-imidazol-2-yl)ethyl 3-[(5-chlorothi...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C)N1CC[C@@H](O)C1=O |r|
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Citation and Details
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM639342
PNG
(2-(1-Methyl-1H-imidazol-2-yl)ethyl 3-{[(5-chloro-2...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C)N1CCCC1=O |r|
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More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50547372
PNG
(CHEMBL4744552)
Show SMILES Cc1c(nc2ccc(Br)cc2c1C(=O)NCC(CC(O)=O)c1ccccc1Cl)-c1ccccc1
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Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00834
BindingDB Entry DOI: 10.7270/Q2FJ2MC9
More data for this
Ligand-Target Pair
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