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2 similar compounds to monomer 50091350

Compile data set for download or QSAR
Wt: 188.2
BDBM50091347
Wt: 570.8
BDBM50091324

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50091347,50091324   
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
Nischarin


(RAT)
BDBM50091347
PNG
(CHEMBL71429)
Show SMILES CC(Cc1ccccc1)C1=NCCN1
Show InChI InChI=1S/C12H16N2/c1-10(12-13-7-8-14-12)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)
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5n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [125I]-p-iodoclonidin from I1-imidazoline receptor in rat PC12 cell membranes


ACS Med Chem Lett 6: 496-501 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00115
BindingDB Entry DOI: 10.7270/Q20C4XGC
More data for this
Ligand-Target Pair
Imidazoline I1


(RAT)
BDBM50091347
PNG
(CHEMBL71429)
Show SMILES CC(Cc1ccccc1)C1=NCCN1
Show InChI InChI=1S/C12H16N2/c1-10(12-13-7-8-14-12)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)
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6.31E+3n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane by gamma counting method


Bioorg Med Chem 24: 3174-83 (2016)


Article DOI: 10.1016/j.bmc.2016.05.043
BindingDB Entry DOI: 10.7270/Q2NZ89J3
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50091324
PNG
(CHEMBL3582240)
Show SMILES CC1(C)CC[C@]23CC[C@]4(C)[C@]([C@@H]2C1)(N(C1CCCCC1)C3=O)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]41C
Show InChI InChI=1S/C37H50N2O3/c1-31(2)15-17-36-18-16-35(7)34(6)14-13-25-32(3,4)29(41)23(22-38)20-33(25,5)26(34)19-28(40)37(35,27(36)21-31)39(30(36)42)24-11-9-8-10-12-24/h19-20,24-25,27H,8-18,21H2,1-7H3/t25-,27+,33-,34+,35-,36-,37+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 after 1 hr by LC-MS/MS analysis


J Med Chem 58: 4506-20 (2015)


Article DOI: 10.1021/jm5020023
BindingDB Entry DOI: 10.7270/Q2CN75NT
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50091324
PNG
(CHEMBL3582240)
Show SMILES CC1(C)CC[C@]23CC[C@]4(C)[C@]([C@@H]2C1)(N(C1CCCCC1)C3=O)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]41C
Show InChI InChI=1S/C37H50N2O3/c1-31(2)15-17-36-18-16-35(7)34(6)14-13-25-32(3,4)29(41)23(22-38)20-33(25,5)26(34)19-28(40)37(35,27(36)21-31)39(30(36)42)24-11-9-8-10-12-24/h19-20,24-25,27H,8-18,21H2,1-7H3/t25-,27+,33-,34+,35-,36-,37+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 after 1 hr by LC-MS/MS analysis


J Med Chem 58: 4506-20 (2015)


Article DOI: 10.1021/jm5020023
BindingDB Entry DOI: 10.7270/Q2CN75NT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50091324
PNG
(CHEMBL3582240)
Show SMILES CC1(C)CC[C@]23CC[C@]4(C)[C@]([C@@H]2C1)(N(C1CCCCC1)C3=O)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]41C
Show InChI InChI=1S/C37H50N2O3/c1-31(2)15-17-36-18-16-35(7)34(6)14-13-25-32(3,4)29(41)23(22-38)20-33(25,5)26(34)19-28(40)37(35,27(36)21-31)39(30(36)42)24-11-9-8-10-12-24/h19-20,24-25,27H,8-18,21H2,1-7H3/t25-,27+,33-,34+,35-,36-,37+/m0/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells assessed as whole cell current by patch clamp assay


J Med Chem 58: 4506-20 (2015)


Article DOI: 10.1021/jm5020023
BindingDB Entry DOI: 10.7270/Q2CN75NT
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50091324
PNG
(CHEMBL3582240)
Show SMILES CC1(C)CC[C@]23CC[C@]4(C)[C@]([C@@H]2C1)(N(C1CCCCC1)C3=O)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]41C
Show InChI InChI=1S/C37H50N2O3/c1-31(2)15-17-36-18-16-35(7)34(6)14-13-25-32(3,4)29(41)23(22-38)20-33(25,5)26(34)19-28(40)37(35,27(36)21-31)39(30(36)42)24-11-9-8-10-12-24/h19-20,24-25,27H,8-18,21H2,1-7H3/t25-,27+,33-,34+,35-,36-,37+/m0/s1
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n/an/a 2.54E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 using testosterone as substrate after 1 hr by LC-MS/MS analysis


J Med Chem 58: 4506-20 (2015)


Article DOI: 10.1021/jm5020023
BindingDB Entry DOI: 10.7270/Q2CN75NT
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50091324
PNG
(CHEMBL3582240)
Show SMILES CC1(C)CC[C@]23CC[C@]4(C)[C@]([C@@H]2C1)(N(C1CCCCC1)C3=O)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]41C
Show InChI InChI=1S/C37H50N2O3/c1-31(2)15-17-36-18-16-35(7)34(6)14-13-25-32(3,4)29(41)23(22-38)20-33(25,5)26(34)19-28(40)37(35,27(36)21-31)39(30(36)42)24-11-9-8-10-12-24/h19-20,24-25,27H,8-18,21H2,1-7H3/t25-,27+,33-,34+,35-,36-,37+/m0/s1
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n/an/a 8.11E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 after 1 hr by LC-MS/MS analysis


J Med Chem 58: 4506-20 (2015)


Article DOI: 10.1021/jm5020023
BindingDB Entry DOI: 10.7270/Q2CN75NT
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50091324
PNG
(CHEMBL3582240)
Show SMILES CC1(C)CC[C@]23CC[C@]4(C)[C@]([C@@H]2C1)(N(C1CCCCC1)C3=O)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]41C
Show InChI InChI=1S/C37H50N2O3/c1-31(2)15-17-36-18-16-35(7)34(6)14-13-25-32(3,4)29(41)23(22-38)20-33(25,5)26(34)19-28(40)37(35,27(36)21-31)39(30(36)42)24-11-9-8-10-12-24/h19-20,24-25,27H,8-18,21H2,1-7H3/t25-,27+,33-,34+,35-,36-,37+/m0/s1
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n/an/a 932n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 using midazolam as substrate after 1 hr by LC-MS/MS analysis


J Med Chem 58: 4506-20 (2015)


Article DOI: 10.1021/jm5020023
BindingDB Entry DOI: 10.7270/Q2CN75NT
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50091324
PNG
(CHEMBL3582240)
Show SMILES CC1(C)CC[C@]23CC[C@]4(C)[C@]([C@@H]2C1)(N(C1CCCCC1)C3=O)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]41C
Show InChI InChI=1S/C37H50N2O3/c1-31(2)15-17-36-18-16-35(7)34(6)14-13-25-32(3,4)29(41)23(22-38)20-33(25,5)26(34)19-28(40)37(35,27(36)21-31)39(30(36)42)24-11-9-8-10-12-24/h19-20,24-25,27H,8-18,21H2,1-7H3/t25-,27+,33-,34+,35-,36-,37+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 after 1 hr by LC-MS/MS analysis


J Med Chem 58: 4506-20 (2015)


Article DOI: 10.1021/jm5020023
BindingDB Entry DOI: 10.7270/Q2CN75NT
More data for this
Ligand-Target Pair