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BDBM50345260 CHEMBL1782531::trans-7-(4-aminocyclohexylamino)-5-bromobenzofuran-2-carboxylic acid

SMILES: N[C@H]1CC[C@@H](CC1)Nc1cc(Br)cc2cc(oc12)C(O)=O

InChI Key: InChIKey=BLBAWGODFTZAEY-XYPYZODXSA-N

Data: 7 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50345260   
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
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50345260
PNG
(CHEMBL1782531 | trans-7-(4-aminocyclohexylamino)-5...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Br)cc2cc(oc12)C(O)=O |r,wU:1.0,wD:4.7,(48.98,-16.4,;50.31,-15.63,;50.32,-14.09,;51.64,-13.33,;52.97,-14.1,;52.98,-15.64,;51.64,-16.4,;54.3,-13.33,;54.3,-11.79,;52.96,-11.02,;52.97,-9.48,;51.63,-8.71,;54.29,-8.71,;55.63,-9.47,;57.09,-8.99,;58,-10.23,;57.1,-11.48,;55.64,-11.01,;59.54,-10.22,;60.32,-11.55,;60.3,-8.88,)|
Show InChI InChI=1S/C15H17BrN2O3/c16-9-5-8-6-13(15(19)20)21-14(8)12(7-9)18-11-3-1-10(17)2-4-11/h5-7,10-11,18H,1-4,17H2,(H,19,20)/t10-,11-
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n/an/a 19n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method

Bioorg Med Chem Lett 21: 3050-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.030
BindingDB Entry DOI: 10.7270/Q2ZP46GG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))		BDBM50345260
PNG
(CHEMBL1782531 | trans-7-(4-aminocyclohexylamino)-5...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Br)cc2cc(oc12)C(O)=O |r,wU:1.0,wD:4.7,(48.98,-16.4,;50.31,-15.63,;50.32,-14.09,;51.64,-13.33,;52.97,-14.1,;52.98,-15.64,;51.64,-16.4,;54.3,-13.33,;54.3,-11.79,;52.96,-11.02,;52.97,-9.48,;51.63,-8.71,;54.29,-8.71,;55.63,-9.47,;57.09,-8.99,;58,-10.23,;57.1,-11.48,;55.64,-11.01,;59.54,-10.22,;60.32,-11.55,;60.3,-8.88,)|
Show InChI InChI=1S/C15H17BrN2O3/c16-9-5-8-6-13(15(19)20)21-14(8)12(7-9)18-11-3-1-10(17)2-4-11/h5-7,10-11,18H,1-4,17H2,(H,19,20)/t10-,11-
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n/an/a 66n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method

Bioorg Med Chem Lett 21: 3050-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.030
BindingDB Entry DOI: 10.7270/Q2ZP46GG
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50345260
PNG
(CHEMBL1782531 | trans-7-(4-aminocyclohexylamino)-5...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Br)cc2cc(oc12)C(O)=O |r,wU:1.0,wD:4.7,(48.98,-16.4,;50.31,-15.63,;50.32,-14.09,;51.64,-13.33,;52.97,-14.1,;52.98,-15.64,;51.64,-16.4,;54.3,-13.33,;54.3,-11.79,;52.96,-11.02,;52.97,-9.48,;51.63,-8.71,;54.29,-8.71,;55.63,-9.47,;57.09,-8.99,;58,-10.23,;57.1,-11.48,;55.64,-11.01,;59.54,-10.22,;60.32,-11.55,;60.3,-8.88,)|
Show InChI InChI=1S/C15H17BrN2O3/c16-9-5-8-6-13(15(19)20)21-14(8)12(7-9)18-11-3-1-10(17)2-4-11/h5-7,10-11,18H,1-4,17H2,(H,19,20)/t10-,11-
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes

Bioorg Med Chem Lett 21: 3050-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.030
BindingDB Entry DOI: 10.7270/Q2ZP46GG
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50345260
PNG
(CHEMBL1782531 | trans-7-(4-aminocyclohexylamino)-5...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Br)cc2cc(oc12)C(O)=O |r,wU:1.0,wD:4.7,(48.98,-16.4,;50.31,-15.63,;50.32,-14.09,;51.64,-13.33,;52.97,-14.1,;52.98,-15.64,;51.64,-16.4,;54.3,-13.33,;54.3,-11.79,;52.96,-11.02,;52.97,-9.48,;51.63,-8.71,;54.29,-8.71,;55.63,-9.47,;57.09,-8.99,;58,-10.23,;57.1,-11.48,;55.64,-11.01,;59.54,-10.22,;60.32,-11.55,;60.3,-8.88,)|
Show InChI InChI=1S/C15H17BrN2O3/c16-9-5-8-6-13(15(19)20)21-14(8)12(7-9)18-11-3-1-10(17)2-4-11/h5-7,10-11,18H,1-4,17H2,(H,19,20)/t10-,11-
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes

Bioorg Med Chem Lett 21: 3050-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.030
BindingDB Entry DOI: 10.7270/Q2ZP46GG
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50345260
PNG
(CHEMBL1782531 | trans-7-(4-aminocyclohexylamino)-5...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Br)cc2cc(oc12)C(O)=O |r,wU:1.0,wD:4.7,(48.98,-16.4,;50.31,-15.63,;50.32,-14.09,;51.64,-13.33,;52.97,-14.1,;52.98,-15.64,;51.64,-16.4,;54.3,-13.33,;54.3,-11.79,;52.96,-11.02,;52.97,-9.48,;51.63,-8.71,;54.29,-8.71,;55.63,-9.47,;57.09,-8.99,;58,-10.23,;57.1,-11.48,;55.64,-11.01,;59.54,-10.22,;60.32,-11.55,;60.3,-8.88,)|
Show InChI InChI=1S/C15H17BrN2O3/c16-9-5-8-6-13(15(19)20)21-14(8)12(7-9)18-11-3-1-10(17)2-4-11/h5-7,10-11,18H,1-4,17H2,(H,19,20)/t10-,11-
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes

Bioorg Med Chem Lett 21: 3050-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.030
BindingDB Entry DOI: 10.7270/Q2ZP46GG
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50345260
PNG
(CHEMBL1782531 | trans-7-(4-aminocyclohexylamino)-5...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Br)cc2cc(oc12)C(O)=O |r,wU:1.0,wD:4.7,(48.98,-16.4,;50.31,-15.63,;50.32,-14.09,;51.64,-13.33,;52.97,-14.1,;52.98,-15.64,;51.64,-16.4,;54.3,-13.33,;54.3,-11.79,;52.96,-11.02,;52.97,-9.48,;51.63,-8.71,;54.29,-8.71,;55.63,-9.47,;57.09,-8.99,;58,-10.23,;57.1,-11.48,;55.64,-11.01,;59.54,-10.22,;60.32,-11.55,;60.3,-8.88,)|
Show InChI InChI=1S/C15H17BrN2O3/c16-9-5-8-6-13(15(19)20)21-14(8)12(7-9)18-11-3-1-10(17)2-4-11/h5-7,10-11,18H,1-4,17H2,(H,19,20)/t10-,11-
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes

Bioorg Med Chem Lett 21: 3050-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.030
BindingDB Entry DOI: 10.7270/Q2ZP46GG
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50345260
PNG
(CHEMBL1782531 | trans-7-(4-aminocyclohexylamino)-5...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Br)cc2cc(oc12)C(O)=O |r,wU:1.0,wD:4.7,(48.98,-16.4,;50.31,-15.63,;50.32,-14.09,;51.64,-13.33,;52.97,-14.1,;52.98,-15.64,;51.64,-16.4,;54.3,-13.33,;54.3,-11.79,;52.96,-11.02,;52.97,-9.48,;51.63,-8.71,;54.29,-8.71,;55.63,-9.47,;57.09,-8.99,;58,-10.23,;57.1,-11.48,;55.64,-11.01,;59.54,-10.22,;60.32,-11.55,;60.3,-8.88,)|
Show InChI InChI=1S/C15H17BrN2O3/c16-9-5-8-6-13(15(19)20)21-14(8)12(7-9)18-11-3-1-10(17)2-4-11/h5-7,10-11,18H,1-4,17H2,(H,19,20)/t10-,11-
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes

Bioorg Med Chem Lett 21: 3050-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.030
BindingDB Entry DOI: 10.7270/Q2ZP46GG
More data for this
Ligand-Target Pair