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BDBM50345259 CHEMBL1782530::cis-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-PHIMTYICNA-N

Data: 7 IC50

PDB links: 1 PDB ID matches this monomer.

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 = 50345259   
Target
(Institution)
LigandTarget
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


(Homo sapiens (Human))
BDBM50345259
PNG
(CHEMBL1782530 | cis-7-(4-aminocyclohexylamino)-5-b...)
Show SMILES N[C@H]1CC[C@H](CC1)Nc1cc(Br)cc2cc(oc12)C(O)=O |r,wU:4.7,1.0,(33.37,-17.22,;34.71,-16.45,;34.71,-14.91,;36.04,-14.15,;37.36,-14.92,;37.38,-16.46,;36.04,-17.22,;38.7,-14.15,;38.69,-12.61,;37.36,-11.84,;37.36,-10.3,;36.03,-9.53,;38.69,-9.53,;40.02,-10.29,;41.49,-9.81,;42.4,-11.05,;41.5,-12.3,;40.03,-11.83,;43.94,-11.04,;44.72,-12.37,;44.7,-9.7,)|
Show InChI InChI=1/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 1n/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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PIM


(Homo sapiens (human))
BDBM50345259
PNG
(CHEMBL1782530 | cis-7-(4-aminocyclohexylamino)-5-b...)
Show SMILES N[C@H]1CC[C@H](CC1)Nc1cc(Br)cc2cc(oc12)C(O)=O |r,wU:4.7,1.0,(33.37,-17.22,;34.71,-16.45,;34.71,-14.91,;36.04,-14.15,;37.36,-14.92,;37.38,-16.46,;36.04,-17.22,;38.7,-14.15,;38.69,-12.61,;37.36,-11.84,;37.36,-10.3,;36.03,-9.53,;38.69,-9.53,;40.02,-10.29,;41.49,-9.81,;42.4,-11.05,;41.5,-12.3,;40.03,-11.83,;43.94,-11.04,;44.72,-12.37,;44.7,-9.7,)|
Show InChI InChI=1/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 4n/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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50345259
PNG
(CHEMBL1782530 | cis-7-(4-aminocyclohexylamino)-5-b...)
Show SMILES N[C@H]1CC[C@H](CC1)Nc1cc(Br)cc2cc(oc12)C(O)=O |r,wU:4.7,1.0,(33.37,-17.22,;34.71,-16.45,;34.71,-14.91,;36.04,-14.15,;37.36,-14.92,;37.38,-16.46,;36.04,-17.22,;38.7,-14.15,;38.69,-12.61,;37.36,-11.84,;37.36,-10.3,;36.03,-9.53,;38.69,-9.53,;40.02,-10.29,;41.49,-9.81,;42.4,-11.05,;41.5,-12.3,;40.03,-11.83,;43.94,-11.04,;44.72,-12.37,;44.7,-9.7,)|
Show InChI InChI=1/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


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


(Homo sapiens (human))
BDBM50345259
PNG
(CHEMBL1782530 | cis-7-(4-aminocyclohexylamino)-5-b...)
Show SMILES N[C@H]1CC[C@H](CC1)Nc1cc(Br)cc2cc(oc12)C(O)=O |r,wU:4.7,1.0,(33.37,-17.22,;34.71,-16.45,;34.71,-14.91,;36.04,-14.15,;37.36,-14.92,;37.38,-16.46,;36.04,-17.22,;38.7,-14.15,;38.69,-12.61,;37.36,-11.84,;37.36,-10.3,;36.03,-9.53,;38.69,-9.53,;40.02,-10.29,;41.49,-9.81,;42.4,-11.05,;41.5,-12.3,;40.03,-11.83,;43.94,-11.04,;44.72,-12.37,;44.7,-9.7,)|
Show InChI InChI=1/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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50345259
PNG
(CHEMBL1782530 | cis-7-(4-aminocyclohexylamino)-5-b...)
Show SMILES N[C@H]1CC[C@H](CC1)Nc1cc(Br)cc2cc(oc12)C(O)=O |r,wU:4.7,1.0,(33.37,-17.22,;34.71,-16.45,;34.71,-14.91,;36.04,-14.15,;37.36,-14.92,;37.38,-16.46,;36.04,-17.22,;38.7,-14.15,;38.69,-12.61,;37.36,-11.84,;37.36,-10.3,;36.03,-9.53,;38.69,-9.53,;40.02,-10.29,;41.49,-9.81,;42.4,-11.05,;41.5,-12.3,;40.03,-11.83,;43.94,-11.04,;44.72,-12.37,;44.7,-9.7,)|
Show InChI InChI=1/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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50345259
PNG
(CHEMBL1782530 | cis-7-(4-aminocyclohexylamino)-5-b...)
Show SMILES N[C@H]1CC[C@H](CC1)Nc1cc(Br)cc2cc(oc12)C(O)=O |r,wU:4.7,1.0,(33.37,-17.22,;34.71,-16.45,;34.71,-14.91,;36.04,-14.15,;37.36,-14.92,;37.38,-16.46,;36.04,-17.22,;38.7,-14.15,;38.69,-12.61,;37.36,-11.84,;37.36,-10.3,;36.03,-9.53,;38.69,-9.53,;40.02,-10.29,;41.49,-9.81,;42.4,-11.05,;41.5,-12.3,;40.03,-11.83,;43.94,-11.04,;44.72,-12.37,;44.7,-9.7,)|
Show InChI InChI=1/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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50345259
PNG
(CHEMBL1782530 | cis-7-(4-aminocyclohexylamino)-5-b...)
Show SMILES N[C@H]1CC[C@H](CC1)Nc1cc(Br)cc2cc(oc12)C(O)=O |r,wU:4.7,1.0,(33.37,-17.22,;34.71,-16.45,;34.71,-14.91,;36.04,-14.15,;37.36,-14.92,;37.38,-16.46,;36.04,-17.22,;38.7,-14.15,;38.69,-12.61,;37.36,-11.84,;37.36,-10.3,;36.03,-9.53,;38.69,-9.53,;40.02,-10.29,;41.49,-9.81,;42.4,-11.05,;41.5,-12.3,;40.03,-11.83,;43.94,-11.04,;44.72,-12.37,;44.7,-9.7,)|
Show InChI InChI=1/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


Citation and Details
More data for this
Ligand-Target Pair