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Compile Data Set for Download or QSAR

Found 661 hits with Last Name = 'mahoney' and Initial = 'mw'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Serine protease hepsin


(Homo sapiens (Human))		BDBM50580332
PNG
(CHEMBL5081575)
Show SMILES CC(=O)N[C@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
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n/an/a 0.0800n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417) expressed in mouse myeloma cells using Boc-QAR-AMC as substrate pre...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01671
BindingDB Entry DOI: 10.7270/Q2BZ69XG
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50580332
PNG
(CHEMBL5081575)
Show SMILES CC(=O)N[C@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
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n/an/a 0.130n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli usin...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01671
BindingDB Entry DOI: 10.7270/Q2BZ69XG
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50140282
PNG
(1-{4-[4-((4R,5R)-3,3-Dibutyl-7-dimethylamino-4-hyd...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCc2ccc(C[N+]34CCN(CC3)CC4)cc2)cc1)N(C)C
Show InChI InChI=1S/C40H56N3O4S/c1-5-7-19-40(20-8-6-2)30-48(45,46)37-18-15-34(41(3)4)27-36(37)38(39(40)44)33-13-16-35(17-14-33)47-29-32-11-9-31(10-12-32)28-43-24-21-42(22-25-43)23-26-43/h9-18,27,38-39,44H,5-8,19-26,28-30H2,1-4H3/q+1/t38-,39-/m1/s1
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n/an/a 0.280n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172695
PNG
(CHEMBL370103 | {2-[3-((4R,5R)-3,3-Dibutyl-7-dimeth...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1cccc(NCC(=O)NCC(O)=O)c1)N(C)C
Show InChI InChI=1S/C30H43N3O6S/c1-5-7-14-30(15-8-6-2)20-40(38,39)25-13-12-23(33(3)4)17-24(25)28(29(30)37)21-10-9-11-22(16-21)31-18-26(34)32-19-27(35)36/h9-13,16-17,28-29,31,37H,5-8,14-15,18-20H2,1-4H3,(H,32,34)(H,35,36)/t28-,29-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM50580346
PNG
(CHEMBL5074750)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccc(cc2s1)C(=O)N[C@@H](C(C)C)C(N)=O |r|
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n/an/a 0.380n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417) expressed in mouse myeloma cells using Boc-QAR-AMC as substrate pre...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01671
BindingDB Entry DOI: 10.7270/Q2BZ69XG
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50116537
PNG
(3-({3-[4-(Biphenyl-4-yloxy)-phenoxy]-propyl}-methy...)
Show SMILES CN(CCCOc1ccc(Oc2ccc(cc2)-c2ccccc2)cc1)CCC(O)=O
Show InChI InChI=1S/C25H27NO4/c1-26(18-16-25(27)28)17-5-19-29-22-12-14-24(15-13-22)30-23-10-8-21(9-11-23)20-6-3-2-4-7-20/h2-4,6-15H,5,16-19H2,1H3,(H,27,28)
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n/an/a<0.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human whole blood LTB-4 production (Leukotriene B-4).

J Med Chem 45: 3482-90 (2002)


BindingDB Entry DOI: 10.7270/Q2DV1KMF
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172649
PNG
(1-{5-[4-((4R,5R)-3,3-Dibutyl-7-dimethylamino-4-hyd...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCCCC[N+]23CCN(CC2)CC3)cc1)N(C)C
Show InChI InChI=1S/C37H58N3O4S/c1-5-7-18-37(19-8-6-2)29-45(42,43)34-17-14-31(38(3)4)28-33(34)35(36(37)41)30-12-15-32(16-13-30)44-27-11-9-10-23-40-24-20-39(21-25-40)22-26-40/h12-17,28,35-36,41H,5-11,18-27,29H2,1-4H3/q+1/t35-,36-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172702
PNG
(4-[4-((4R,5R)-3,3-Dibutyl-7-dimethylamino-4-hydrox...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCc2cc[n+](C)cc2)cc1)N(C)C
Show InChI InChI=1S/C33H45N2O4S/c1-6-8-18-33(19-9-7-2)24-40(37,38)30-15-12-27(34(3)4)22-29(30)31(32(33)36)26-10-13-28(14-11-26)39-23-25-16-20-35(5)21-17-25/h10-17,20-22,31-32,36H,6-9,18-19,23-24H2,1-5H3/q+1/t31-,32-/m1/s1
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n/an/a 0.75n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50370667
PNG
(CHEMBL555246)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1cccc(NC(=O)CCCC[N+](CC)(CC)CC)c1)N(C)C |r|
Show InChI InChI=1S/C37H59N3O4S/c1-8-13-23-37(24-14-9-2)28-45(43,44)33-22-21-31(39(6)7)27-32(33)35(36(37)42)29-18-17-19-30(26-29)38-34(41)20-15-16-25-40(10-3,11-4)12-5/h17-19,21-22,26-27,35-36,42H,8-16,20,23-25,28H2,1-7H3/p+1/t35-,36-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))		BDBM50297122
PNG
((R)-10-Methyl-9,10,11,12-tetrahydro-7-thia-4,9,12-...)
Show SMILES C[C@@H]1CNc2c(sc3ccc4ncccc4c23)C(=O)N1 |r|
Show InChI InChI=1S/C15H13N3OS/c1-8-7-17-13-12-9-3-2-6-16-10(9)4-5-11(12)20-14(13)15(19)18-8/h2-6,8,17H,7H2,1H3,(H,18,19)/t8-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CDK2

Bioorg Med Chem Lett 19: 4882-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.017
BindingDB Entry DOI: 10.7270/Q2J38SM7
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172709
PNG
(1-{4-[4-((4R,5R)-3,3-Dibutyl-7-dimethylamino-4-hyd...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCCC[N+]23CCN(CC2)CC3)cc1)N(C)C
Show InChI InChI=1S/C36H56N3O4S/c1-5-7-17-36(18-8-6-2)28-44(41,42)33-16-13-30(37(3)4)27-32(33)34(35(36)40)29-11-14-31(15-12-29)43-26-10-9-22-39-23-19-38(20-24-39)21-25-39/h11-16,27,34-35,40H,5-10,17-26,28H2,1-4H3/q+1/t34-,35-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))		BDBM50297120
PNG
((R)-9-Methyl-8,9,10,11-tetrahydro-3-oxa-6-thia-8,1...)
Show SMILES C[C@@H]1CNc2c(sc3ccc4occc4c23)C(=O)N1 |r|
Show InChI InChI=1S/C14H12N2O2S/c1-7-6-15-12-11-8-4-5-18-9(8)2-3-10(11)19-13(12)14(17)16-7/h2-5,7,15H,6H2,1H3,(H,16,17)/t7-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CDK2

Bioorg Med Chem Lett 19: 4882-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.017
BindingDB Entry DOI: 10.7270/Q2J38SM7
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50116563
PNG
(CHEMBL323686 | N-(3-{[3-(4-Benzyl-phenoxy)-propyl]...)
Show SMILES CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C26H30N2O4S/c1-28(19-17-26(29)27-33(30,31)25-11-6-3-7-12-25)18-8-20-32-24-15-13-23(14-16-24)21-22-9-4-2-5-10-22/h2-7,9-16H,8,17-21H2,1H3,(H,27,29)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human leukotriene A4 hydrolase (LTA-4).

J Med Chem 45: 3482-90 (2002)


BindingDB Entry DOI: 10.7270/Q2DV1KMF
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))		BDBM50297122
PNG
((R)-10-Methyl-9,10,11,12-tetrahydro-7-thia-4,9,12-...)
Show SMILES C[C@@H]1CNc2c(sc3ccc4ncccc4c23)C(=O)N1 |r|
Show InChI InChI=1S/C15H13N3OS/c1-8-7-17-13-12-9-3-2-6-16-10(9)4-5-11(12)20-14(13)15(19)18-8/h2-6,8,17H,7H2,1H3,(H,18,19)/t8-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MK2

Bioorg Med Chem Lett 19: 4882-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.017
BindingDB Entry DOI: 10.7270/Q2J38SM7
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172668
PNG
(1-{4-[4-((4R,5R)-3,3-Dibutyl-7-dimethylamino-4-hyd...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCc2ccc(C[n+]3ccccc3)cc2)cc1)N(C)C
Show InChI InChI=1S/C39H49N2O4S/c1-5-7-22-39(23-8-6-2)29-46(43,44)36-21-18-33(40(3)4)26-35(36)37(38(39)42)32-16-19-34(20-17-32)45-28-31-14-12-30(13-15-31)27-41-24-10-9-11-25-41/h9-21,24-26,37-38,42H,5-8,22-23,27-29H2,1-4H3/q+1/t37-,38-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50580343
PNG
(CHEMBL5086585)
Show SMILES CSCC[C@@H]1NC(=O)[C@H](CC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1)NC(C)=O |r|
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TBA

Assay Description
Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli usin...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01671
BindingDB Entry DOI: 10.7270/Q2BZ69XG
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50580347
PNG
(CHEMBL5091091)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)N(C)CCCC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1)NC(C)=O |r|
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TBA

Assay Description
Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli usin...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01671
BindingDB Entry DOI: 10.7270/Q2BZ69XG
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50116562
PNG
(CHEMBL117549 | [4-(4-Benzyl-phenoxy)-butylamino]-a...)
Show SMILES OC(=O)CNCCCCOc1ccc(Cc2ccccc2)cc1
Show InChI InChI=1S/C19H23NO3/c21-19(22)15-20-12-4-5-13-23-18-10-8-17(9-11-18)14-16-6-2-1-3-7-16/h1-3,6-11,20H,4-5,12-15H2,(H,21,22)
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n/an/a 1.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human leukotriene A4 hydrolase (LTA-4).

J Med Chem 45: 3482-90 (2002)


BindingDB Entry DOI: 10.7270/Q2DV1KMF
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50116554
PNG
(CHEMBL119683 | N-(3-{[3-(4-Benzyl-phenoxy)-propyl]...)
Show SMILES CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)NS(C)(=O)=O
Show InChI InChI=1S/C21H28N2O4S/c1-23(15-13-21(24)22-28(2,25)26)14-6-16-27-20-11-9-19(10-12-20)17-18-7-4-3-5-8-18/h3-5,7-12H,6,13-17H2,1-2H3,(H,22,24)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human leukotriene A4 hydrolase (LTA-4).

J Med Chem 45: 3482-90 (2002)


BindingDB Entry DOI: 10.7270/Q2DV1KMF
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM50580331
PNG
(CHEMBL5083517)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1)NC(C)=O |r|
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TBA

Assay Description
Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417) expressed in mouse myeloma cells using Boc-QAR-AMC as substrate pre...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01671
BindingDB Entry DOI: 10.7270/Q2BZ69XG
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172608
PNG
((4R,5R)-3,3-Dibutyl-7-dimethylamino-9-methoxy-5-(4...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2c(OC)cc(cc2[C@H]([C@H]1O)c1ccc(OC)cc1)N(C)C
Show InChI InChI=1S/C28H41NO5S/c1-7-9-15-28(16-10-8-2)19-35(31,32)26-23(17-21(29(3)4)18-24(26)34-6)25(27(28)30)20-11-13-22(33-5)14-12-20/h11-14,17-18,25,27,30H,7-10,15-16,19H2,1-6H3/t25-,27-/m1/s1
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Pharmacia

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT

J Med Chem 48: 5837-52 (2005)


Article DOI: 10.1021/jm040215+
BindingDB Entry DOI: 10.7270/Q26M37MS
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172681
PNG
((Carboxymethyl-{4-[4-((4R,5R)-3,3-dibutyl-7-dimeth...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCc2ccc(CN(CC(O)=O)CC(O)=O)cc2)cc1)N(C)C
Show InChI InChI=1S/C38H50N2O8S/c1-5-7-19-38(20-8-6-2)26-49(46,47)33-18-15-30(39(3)4)21-32(33)36(37(38)45)29-13-16-31(17-14-29)48-25-28-11-9-27(10-12-28)22-40(23-34(41)42)24-35(43)44/h9-18,21,36-37,45H,5-8,19-20,22-26H2,1-4H3,(H,41,42)(H,43,44)/t36-,37-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172652
PNG
((4R,5R)-5-(3-Amino-phenyl)-3,3-dibutyl-7-dimethyla...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1cccc(N)c1)N(C)C
Show InChI InChI=1S/C26H38N2O3S/c1-5-7-14-26(15-8-6-2)18-32(30,31)23-13-12-21(28(3)4)17-22(23)24(25(26)29)19-10-9-11-20(27)16-19/h9-13,16-17,24-25,29H,5-8,14-15,18,27H2,1-4H3/t24-,25-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172667
PNG
(4-[3-((4R,5R)-3,3-Dibutyl-7-dimethylamino-4-hydrox...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2C(C1O)c1cccc(c1)[NH+]=c1ccn(C)cc1)N(C)C |(10.23,3.17,;10.24,1.63,;8.91,.86,;8.92,-.68,;7.59,-1.45,;8.92,-2.22,;10.25,-1.45,;11.58,-2.22,;12.91,-1.45,;6.91,-.05,;5.4,.26,;4.3,1.35,;6.16,1.6,;4.18,-.73,;2.85,.04,;1.52,-.73,;1.52,-2.27,;2.85,-3.04,;4.2,-2.27,;5.42,-3.23,;6.94,-2.88,;8.03,-3.97,;5.09,-4.74,;3.62,-5.19,;3.3,-6.7,;4.43,-7.73,;5.91,-7.26,;6.23,-5.76,;7.05,-8.29,;8.59,-8.29,;9.36,-9.62,;10.9,-9.62,;11.67,-8.29,;13.68,-8.27,;10.88,-6.96,;9.34,-6.96,;.19,-3.04,;-1.16,-2.27,;.17,-4.58,)|
Show InChI InChI=1S/C32H43N3O3S/c1-6-8-17-32(18-9-7-2)23-39(37,38)29-14-13-27(34(3)4)22-28(29)30(31(32)36)24-11-10-12-26(21-24)33-25-15-19-35(5)20-16-25/h10-16,19-22,30-31,36H,6-9,17-18,23H2,1-5H3/p+1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50370670
PNG
(CHEMBL540126)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCCCC[N+](CC)(CC)CC)cc1)N(C)C |r|
Show InChI InChI=1S/C37H61N2O4S/c1-8-13-24-37(25-14-9-2)29-44(41,42)34-23-20-31(38(6)7)28-33(34)35(36(37)40)30-18-21-32(22-19-30)43-27-17-15-16-26-39(10-3,11-4)12-5/h18-23,28,35-36,40H,8-17,24-27,29H2,1-7H3/q+1/t35-,36-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50116560
PNG
(3-{Methyl-[3-(4-thiophen-3-ylmethyl-phenoxy)-propy...)
Show SMILES CN(CCCOc1ccc(Cc2ccsc2)cc1)CCC(O)=O
Show InChI InChI=1S/C18H23NO3S/c1-19(10-7-18(20)21)9-2-11-22-17-5-3-15(4-6-17)13-16-8-12-23-14-16/h3-6,8,12,14H,2,7,9-11,13H2,1H3,(H,20,21)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human leukotriene A4 hydrolase (LTA-4).

J Med Chem 45: 3482-90 (2002)


BindingDB Entry DOI: 10.7270/Q2DV1KMF
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50370669
PNG
(CHEMBL555022)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1cccc(OCCCCC[N+](CC)(CC)CC)c1)N(C)C |r|
Show InChI InChI=1S/C37H61N2O4S/c1-8-13-23-37(24-14-9-2)29-44(41,42)34-22-21-31(38(6)7)28-33(34)35(36(37)40)30-19-18-20-32(27-30)43-26-17-15-16-25-39(10-3,11-4)12-5/h18-22,27-28,35-36,40H,8-17,23-26,29H2,1-7H3/q+1/t35-,36-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))		BDBM50297124
PNG
((R)-3-Chloro-10-methyl-9,10,11,12-tetrahydro-7-thi...)
Show SMILES C[C@@H]1CNc2c(sc3ccc4nc(Cl)ccc4c23)C(=O)N1 |r|
Show InChI InChI=1S/C15H12ClN3OS/c1-7-6-17-13-12-8-2-5-11(16)19-9(8)3-4-10(12)21-14(13)15(20)18-7/h2-5,7,17H,6H2,1H3,(H,18,20)/t7-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MK2

Bioorg Med Chem Lett 19: 4882-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.017
BindingDB Entry DOI: 10.7270/Q2J38SM7
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM50324200
PNG
(4-[(5R)-1-(3-Chloro-4-cyanophenyl)-5-cyclopentyl-4...)
Show SMILES COc1cc(ccc1C1=NN([C@H](C1)C1CCCC1)c1ccc(C#N)c(Cl)c1)C(O)=O |r,t:9|
Show InChI InChI=1S/C23H22ClN3O3/c1-30-22-10-15(23(28)29)7-9-18(22)20-12-21(14-4-2-3-5-14)27(26-20)17-8-6-16(13-25)19(24)11-17/h6-11,14,21H,2-5,12H2,1H3,(H,28,29)/t21-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay

J Med Chem 53: 5979-6002 (2010)


Article DOI: 10.1021/jm100505n
BindingDB Entry DOI: 10.7270/Q2T43V2T
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50580333
PNG
(CHEMBL5081508)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1)NC(C)=O |r|
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TBA

Assay Description
Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli usin...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01671
BindingDB Entry DOI: 10.7270/Q2BZ69XG
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172661
PNG
((4R,5R)-3,3-Dibutyl-7-dimethylamino-5-(4-hydroxy-p...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(O)cc1)N(C)C
Show InChI InChI=1S/C26H37NO4S/c1-5-7-15-26(16-8-6-2)18-32(30,31)23-14-11-20(27(3)4)17-22(23)24(25(26)29)19-9-12-21(28)13-10-19/h9-14,17,24-25,28-29H,5-8,15-16,18H2,1-4H3/t24-,25-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172690
PNG
((Carboxymethyl-{5-[4-((4R,5R)-3,3-dibutyl-7-dimeth...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCCCCN(CC(O)=O)CC(O)=O)cc1)N(C)C
Show InChI InChI=1S/C35H52N2O8S/c1-5-7-18-35(19-8-6-2)25-46(43,44)30-17-14-27(36(3)4)22-29(30)33(34(35)42)26-12-15-28(16-13-26)45-21-11-9-10-20-37(23-31(38)39)24-32(40)41/h12-17,22,33-34,42H,5-11,18-21,23-25H2,1-4H3,(H,38,39)(H,40,41)/t33-,34-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50580338
PNG
(CHEMBL5077855)
Show SMILES C[C@@H]1NC(=O)[C@H](CC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1)NC(C)=O |r|
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TBA

Assay Description
Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli usin...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01671
BindingDB Entry DOI: 10.7270/Q2BZ69XG
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50116538
PNG
(3-{[3-(4-Benzyl-phenoxy)-propyl]-methyl-amino}-pro...)
Show SMILES CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O
Show InChI InChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human leukotriene A4 hydrolase (LTA-4).

J Med Chem 45: 3482-90 (2002)


BindingDB Entry DOI: 10.7270/Q2DV1KMF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50370665
PNG
(CHEMBL555024)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCOCCOCC[N+](CC)(CC)CC)cc1)N(C)C |r|
Show InChI InChI=1S/C38H63N2O6S/c1-8-13-21-38(22-14-9-2)30-47(42,43)35-20-17-32(39(6)7)29-34(35)36(37(38)41)31-15-18-33(19-16-31)46-28-27-45-26-25-44-24-23-40(10-3,11-4)12-5/h15-20,29,36-37,41H,8-14,21-28,30H2,1-7H3/q+1/t36-,37-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172675
PNG
(1-[2-(2-{2-[4-((4R,5R)-3,3-Dibutyl-7-dimethylamino...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCOCCOCC[NH+]2CCCN(C)CCN(C)CCCN(C)CC2)c(F)c1)N(C)C
Show InChI InChI=1S/C45H76FN5O6S/c1-8-10-18-45(19-11-9-2)36-58(53,54)42-17-15-38(47(3)4)35-39(42)43(44(45)52)37-14-16-41(40(46)34-37)57-33-32-56-31-30-55-29-28-51-23-13-22-49(6)25-24-48(5)20-12-21-50(7)26-27-51/h14-17,34-35,43-44,52H,8-13,18-33,36H2,1-7H3/p+1/t43-,44-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50370665
PNG
(CHEMBL555024)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCOCCOCC[N+](CC)(CC)CC)cc1)N(C)C |r|
Show InChI InChI=1S/C38H63N2O6S/c1-8-13-21-38(22-14-9-2)30-47(42,43)35-20-17-32(39(6)7)29-34(35)36(37(38)41)31-15-18-33(19-16-31)46-28-27-45-26-25-44-24-23-40(10-3,11-4)12-5/h15-20,29,36-37,41H,8-14,21-28,30H2,1-7H3/q+1/t36-,37-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT

J Med Chem 48: 5837-52 (2005)


Article DOI: 10.1021/jm040215+
BindingDB Entry DOI: 10.7270/Q26M37MS
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50580334
PNG
(CHEMBL5081335)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)NCCCCC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1)NC(C)=O |r|
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n/an/a 3.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli usin...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01671
BindingDB Entry DOI: 10.7270/Q2BZ69XG
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50580339
PNG
(CHEMBL5084226)
Show SMILES CC(C)[C@@H]1NC(=O)[C@H](CC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1)NC(C)=O |r|
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n/an/a 3.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli usin...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01671
BindingDB Entry DOI: 10.7270/Q2BZ69XG
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50580344
PNG
(CHEMBL5075134)
Show SMILES CC(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
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n/an/a 3.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli usin...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01671
BindingDB Entry DOI: 10.7270/Q2BZ69XG
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172700
PNG
((4R,5R)-3,3-Dibutyl-7-dimethylamino-5-(3-fluoro-4-...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OC)c(F)c1)N(C)C
Show InChI InChI=1S/C27H38FNO4S/c1-6-8-14-27(15-9-7-2)18-34(31,32)24-13-11-20(29(3)4)17-21(24)25(26(27)30)19-10-12-23(33-5)22(28)16-19/h10-13,16-17,25-26,30H,6-9,14-15,18H2,1-5H3/t25-,26-/m1/s1
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n/an/a 3.60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172680
PNG
(CHEMBL426152 | [3-((2R,3R)-3,3-Dibutyl-7-dimethyla...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1cccc(CS(O)(=O)=O)c1)N(C)C
Show InChI InChI=1S/C27H39NO6S2/c1-5-7-14-27(15-8-6-2)19-35(30,31)24-13-12-22(28(3)4)17-23(24)25(26(27)29)21-11-9-10-20(16-21)18-36(32,33)34/h9-13,16-17,25-26,29H,5-8,14-15,18-19H2,1-4H3,(H,32,33,34)/t25-,26-/m1/s1
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n/an/a 3.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50580342
PNG
(CHEMBL5088958)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1)NC(C)=O |r|
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n/an/a 3.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli usin...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01671
BindingDB Entry DOI: 10.7270/Q2BZ69XG
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50580340
PNG
(CHEMBL5078472)
Show SMILES CC(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
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n/an/a 3.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli usin...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01671
BindingDB Entry DOI: 10.7270/Q2BZ69XG
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172688
PNG
(CHEMBL194420 | [2-(2-{2-[4-((4R,5R)-3,3-Dibutyl-7-...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCOCCOCC[N+](C)(C)C)cc1)N(C)C
Show InChI InChI=1S/C35H57N2O6S/c1-8-10-18-35(19-11-9-2)27-44(39,40)32-17-14-29(36(3)4)26-31(32)33(34(35)38)28-12-15-30(16-13-28)43-25-24-42-23-22-41-21-20-37(5,6)7/h12-17,26,33-34,38H,8-11,18-25,27H2,1-7H3/q+1/t33-,34-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172706
PNG
(1-[2-(2-{2-[4-((4R,5R)-3,3-Dibutyl-7-dimethylamino...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCOCCOCC[N+]23CCN(CC2)CC3)cc1)N(C)C
Show InChI InChI=1S/C38H60N3O6S/c1-5-7-15-38(16-8-6-2)30-48(43,44)35-14-11-32(39(3)4)29-34(35)36(37(38)42)31-9-12-33(13-10-31)47-28-27-46-26-25-45-24-23-41-20-17-40(18-21-41)19-22-41/h9-14,29,36-37,42H,5-8,15-28,30H2,1-4H3/q+1/t36-,37-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM50324215
PNG
((+/-)-(3SR,3aRS)-2-(4-Cyano-3-methylphenyl)-3-cycl...)
Show SMILES Cc1cc(ccc1C#N)N1N=C2[C@H](CCc3cc(ccc23)C(O)=O)[C@@H]1C1CCCC1 |r,c:11|
Show InChI InChI=1S/C25H25N3O2/c1-15-12-20(9-6-19(15)14-26)28-24(16-4-2-3-5-16)22-11-7-17-13-18(25(29)30)8-10-21(17)23(22)27-28/h6,8-10,12-13,16,22,24H,2-5,7,11H2,1H3,(H,29,30)/t22-,24-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay

J Med Chem 53: 5979-6002 (2010)


Article DOI: 10.1021/jm100505n
BindingDB Entry DOI: 10.7270/Q2T43V2T
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50116544
PNG
(2-{[3-(4-Benzyl-phenoxy)-propyl]-methyl-amino}-eth...)
Show SMILES CN(CCCOc1ccc(Cc2ccccc2)cc1)CCS(N)(=O)=O
Show InChI InChI=1S/C19H26N2O3S/c1-21(13-15-25(20,22)23)12-5-14-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H2,20,22,23)
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human leukotriene A4 hydrolase (LTA-4).

J Med Chem 45: 3482-90 (2002)


BindingDB Entry DOI: 10.7270/Q2DV1KMF
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172650
PNG
((Carboxymethyl-{6-[4-((4R,5R)-3,3-dibutyl-7-dimeth...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCc2cccc(CN(CC(O)=O)CC(O)=O)n2)cc1)N(C)C
Show InChI InChI=1S/C37H49N3O8S/c1-5-7-18-37(19-8-6-2)25-49(46,47)32-17-14-29(39(3)4)20-31(32)35(36(37)45)26-12-15-30(16-13-26)48-24-28-11-9-10-27(38-28)21-40(22-33(41)42)23-34(43)44/h9-17,20,35-36,45H,5-8,18-19,21-25H2,1-4H3,(H,41,42)(H,43,44)/t35-,36-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172653
PNG
(1-{3-[4-((4R,5R)-3,3-Dibutyl-7-dimethylamino-4-hyd...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCC[N+]23CCN(CC2)CC3)cc1)N(C)C
Show InChI InChI=1S/C35H54N3O4S/c1-5-7-16-35(17-8-6-2)27-43(40,41)32-15-12-29(36(3)4)26-31(32)33(34(35)39)28-10-13-30(14-11-28)42-25-9-21-38-22-18-37(19-23-38)20-24-38/h10-15,26,33-34,39H,5-9,16-25,27H2,1-4H3/q+1/t33-,34-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
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