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BDBM50095309 CHEMBL3589557

SMILES: Cl.[H][C@]12CCCN1CCN(C2)C(=O)c1cc(c(F)cc1Cl)S(=O)(=O)Nc1ccccc1F

InChI Key: InChIKey=AGPIHNZOZNKRGT-CYBMUJFWSA-N

Data: 8 IC50  2 EC50

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 10 hits for monomerid = 50095309   
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
Voltage-dependent T-type calcium channel subunit alpha-1H


(Homo sapiens (Human))		BDBM50095309
PNG
(CHEMBL3589557)
Show SMILES Cl.[H][C@]12CCCN1CCN(C2)C(=O)c1cc(c(F)cc1Cl)S(=O)(=O)Nc1ccccc1F |r|
Show InChI InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cav3.2 channel

ACS Med Chem Lett 6: 641-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00023
BindingDB Entry DOI: 10.7270/Q27D2WW3
More data for this
Ligand-Target Pair
Voltage-dependent T-type calcium channel subunit alpha-1H


(Rattus norvegicus)		BDBM50095309
PNG
(CHEMBL3589557)
Show SMILES Cl.[H][C@]12CCCN1CCN(C2)C(=O)c1cc(c(F)cc1Cl)S(=O)(=O)Nc1ccccc1F |r|
Show InChI InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1
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n/an/a 7.60E+3n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Cav3.2 channel in rat DRG neurons assessed as reduction in LVA currents

ACS Med Chem Lett 6: 641-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00023
BindingDB Entry DOI: 10.7270/Q27D2WW3
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))		BDBM50095309
PNG
(CHEMBL3589557)
Show SMILES Cl.[H][C@]12CCCN1CCN(C2)C(=O)c1cc(c(F)cc1Cl)S(=O)(=O)Nc1ccccc1F |r|
Show InChI InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of L-type calcium channel (unknown origin)

ACS Med Chem Lett 6: 641-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00023
BindingDB Entry DOI: 10.7270/Q27D2WW3
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))		BDBM50095309
PNG
(CHEMBL3589557)
Show SMILES Cl.[H][C@]12CCCN1CCN(C2)C(=O)c1cc(c(F)cc1Cl)S(=O)(=O)Nc1ccccc1F |r|
Show InChI InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1
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AbbVie, Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP1A2 (unknown origin)

ACS Med Chem Lett 6: 641-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00023
BindingDB Entry DOI: 10.7270/Q27D2WW3
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))		BDBM50095309
PNG
(CHEMBL3589557)
Show SMILES Cl.[H][C@]12CCCN1CCN(C2)C(=O)c1cc(c(F)cc1Cl)S(=O)(=O)Nc1ccccc1F |r|
Show InChI InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1
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AbbVie, Inc.

Curated by ChEMBL


Assay Description
Activation of aryl hydrocarbon receptor (unknown origin) assessed as induction of CYP1A2 mRNA expression

ACS Med Chem Lett 6: 641-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00023
BindingDB Entry DOI: 10.7270/Q27D2WW3
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50095309
PNG
(CHEMBL3589557)
Show SMILES Cl.[H][C@]12CCCN1CCN(C2)C(=O)c1cc(c(F)cc1Cl)S(=O)(=O)Nc1ccccc1F |r|
Show InChI InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP2C19 (unknown origin)

ACS Med Chem Lett 6: 641-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00023
BindingDB Entry DOI: 10.7270/Q27D2WW3
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50095309
PNG
(CHEMBL3589557)
Show SMILES Cl.[H][C@]12CCCN1CCN(C2)C(=O)c1cc(c(F)cc1Cl)S(=O)(=O)Nc1ccccc1F |r|
Show InChI InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1
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AbbVie, Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP2D6 (unknown origin)

ACS Med Chem Lett 6: 641-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00023
BindingDB Entry DOI: 10.7270/Q27D2WW3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50095309
PNG
(CHEMBL3589557)
Show SMILES Cl.[H][C@]12CCCN1CCN(C2)C(=O)c1cc(c(F)cc1Cl)S(=O)(=O)Nc1ccccc1F |r|
Show InChI InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1
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AbbVie, Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP3A4 (unknown origin)

ACS Med Chem Lett 6: 641-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00023
BindingDB Entry DOI: 10.7270/Q27D2WW3
More data for this
Ligand-Target Pair
Pregnane X receptor


(Homo sapiens (Human))		BDBM50095309
PNG
(CHEMBL3589557)
Show SMILES Cl.[H][C@]12CCCN1CCN(C2)C(=O)c1cc(c(F)cc1Cl)S(=O)(=O)Nc1ccccc1F |r|
Show InChI InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1
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AbbVie, Inc.

Curated by ChEMBL


Assay Description
Activation of PXR (unknown origin) assessed as induction of CYP3A4

ACS Med Chem Lett 6: 641-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00023
BindingDB Entry DOI: 10.7270/Q27D2WW3
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50095309
PNG
(CHEMBL3589557)
Show SMILES Cl.[H][C@]12CCCN1CCN(C2)C(=O)c1cc(c(F)cc1Cl)S(=O)(=O)Nc1ccccc1F |r|
Show InChI InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1
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AbbVie, Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP2C9 (unknown origin)

ACS Med Chem Lett 6: 641-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00023
BindingDB Entry DOI: 10.7270/Q27D2WW3
More data for this
Ligand-Target Pair