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BDBM50011134 CHEMBL3259907

SMILES: Cc1nc2ccccc2c(-c2ccc3OCCc4ccnc2c34)c1[C@H](OC(C)(C)C)C(O)=O

InChI Key: InChIKey=MIXIIJCBELCMCZ-VWLOTQADSA-N

Data: 4 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 4 hits for monomerid = 50011134   
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
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50011134
PNG
(CHEMBL3259907)
Show SMILES Cc1nc2ccccc2c(-c2ccc3OCCc4ccnc2c34)c1[C@H](OC(C)(C)C)C(O)=O |r,wD:24.29,(15.05,-15.73,;13.72,-14.97,;12.38,-15.74,;11.05,-14.98,;9.71,-15.75,;8.38,-14.98,;8.38,-13.44,;9.71,-12.67,;11.05,-13.43,;12.37,-12.66,;12.36,-11.13,;13.7,-10.35,;13.69,-8.81,;12.35,-8.06,;12.34,-6.52,;11,-5.76,;9.67,-6.54,;9.68,-8.09,;8.37,-8.86,;8.39,-10.39,;9.72,-11.14,;11.03,-10.37,;11.02,-8.84,;13.71,-13.42,;15.04,-12.64,;15.03,-11.1,;16.36,-10.32,;16.35,-8.78,;17.69,-11.09,;17.69,-9.54,;16.38,-13.4,;16.39,-14.94,;17.71,-12.63,)|
Show InChI InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50011134
PNG
(CHEMBL3259907)
Show SMILES Cc1nc2ccccc2c(-c2ccc3OCCc4ccnc2c34)c1[C@H](OC(C)(C)C)C(O)=O |r,wD:24.29,(15.05,-15.73,;13.72,-14.97,;12.38,-15.74,;11.05,-14.98,;9.71,-15.75,;8.38,-14.98,;8.38,-13.44,;9.71,-12.67,;11.05,-13.43,;12.37,-12.66,;12.36,-11.13,;13.7,-10.35,;13.69,-8.81,;12.35,-8.06,;12.34,-6.52,;11,-5.76,;9.67,-6.54,;9.68,-8.09,;8.37,-8.86,;8.39,-10.39,;9.72,-11.14,;11.03,-10.37,;11.02,-8.84,;13.71,-13.42,;15.04,-12.64,;15.03,-11.1,;16.36,-10.32,;16.35,-8.78,;17.69,-11.09,;17.69,-9.54,;16.38,-13.4,;16.39,-14.94,;17.71,-12.63,)|
Show InChI InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada)

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

ACS Med Chem Lett 5: 711-6 (2014)


Article DOI: 10.1021/ml500110j
BindingDB Entry DOI: 10.7270/Q2PG1T8J
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50011134
PNG
(CHEMBL3259907)
Show SMILES Cc1nc2ccccc2c(-c2ccc3OCCc4ccnc2c34)c1[C@H](OC(C)(C)C)C(O)=O |r,wD:24.29,(15.05,-15.73,;13.72,-14.97,;12.38,-15.74,;11.05,-14.98,;9.71,-15.75,;8.38,-14.98,;8.38,-13.44,;9.71,-12.67,;11.05,-13.43,;12.37,-12.66,;12.36,-11.13,;13.7,-10.35,;13.69,-8.81,;12.35,-8.06,;12.34,-6.52,;11,-5.76,;9.67,-6.54,;9.68,-8.09,;8.37,-8.86,;8.39,-10.39,;9.72,-11.14,;11.03,-10.37,;11.02,-8.84,;13.71,-13.42,;15.04,-12.64,;15.03,-11.1,;16.36,-10.32,;16.35,-8.78,;17.69,-11.09,;17.69,-9.54,;16.38,-13.4,;16.39,-14.94,;17.71,-12.63,)|
Show InChI InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada)

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

ACS Med Chem Lett 5: 711-6 (2014)


Article DOI: 10.1021/ml500110j
BindingDB Entry DOI: 10.7270/Q2PG1T8J
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50011134
PNG
(CHEMBL3259907)
Show SMILES Cc1nc2ccccc2c(-c2ccc3OCCc4ccnc2c34)c1[C@H](OC(C)(C)C)C(O)=O |r,wD:24.29,(15.05,-15.73,;13.72,-14.97,;12.38,-15.74,;11.05,-14.98,;9.71,-15.75,;8.38,-14.98,;8.38,-13.44,;9.71,-12.67,;11.05,-13.43,;12.37,-12.66,;12.36,-11.13,;13.7,-10.35,;13.69,-8.81,;12.35,-8.06,;12.34,-6.52,;11,-5.76,;9.67,-6.54,;9.68,-8.09,;8.37,-8.86,;8.39,-10.39,;9.72,-11.14,;11.03,-10.37,;11.02,-8.84,;13.71,-13.42,;15.04,-12.64,;15.03,-11.1,;16.36,-10.32,;16.35,-8.78,;17.69,-11.09,;17.69,-9.54,;16.38,-13.4,;16.39,-14.94,;17.71,-12.63,)|
Show InChI InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair