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Compile Data Set for Download or QSAR

Found 479 hits with Last Name = 'gohda' and Initial = 'k'   
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
Plasminogen


(Homo sapiens (Human))		BDBM50138836
PNG
(CHEMBL3754193)
Show SMILES CCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccnc2)cc1)NC(=O)c1ccc(CN)cc1 |r|
Show InChI InChI=1S/C29H36N4O3/c1-2-3-4-5-17-32-29(35)27(33-28(34)25-12-8-23(19-30)9-13-25)18-22-10-14-26(15-11-22)36-21-24-7-6-16-31-20-24/h6-16,20,27H,2-5,17-19,21,30H2,1H3,(H,32,35)(H,33,34)/t27-/m0/s1
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 2.90E+3n/an/an/an/an/an/an/an/a



Kobe Gakuin University

Curated by ChEMBL


Assay Description
Inhibition of human plasmin assessed as inhibition of amidolysis in presence of fibrinogen

Bioorg Med Chem 24: 545-53 (2016)


Article DOI: 10.1016/j.bmc.2015.12.009
BindingDB Entry DOI: 10.7270/Q29888VQ
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))		BDBM50428067
PNG
(CL-65336 | Cyklokapron | Lysteda | TRANEXAMIC ACID...)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(O)=O |r,wU:5.8,wD:2.1,(1.2,4.21,;-.14,3.44,;-.14,1.9,;-1.47,1.13,;-1.47,-.41,;-.14,-1.18,;1.2,-.41,;1.2,1.13,;-.14,-2.72,;-1.47,-3.49,;1.2,-3.49,)|
Show InChI InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-
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 4.00E+7n/an/an/an/an/an/an/an/a



Kobe Gakuin University

Curated by ChEMBL


Assay Description
Inhibition of human plasmin assessed as inhibition of amidolysis in presence of fibrinogen

Bioorg Med Chem 24: 545-53 (2016)


Article DOI: 10.1016/j.bmc.2015.12.009
BindingDB Entry DOI: 10.7270/Q29888VQ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))		BDBM50510491
PNG
(CHEMBL4552760)
Show SMILES COc1ccc(Oc2ccc(cc2)N2CC(=O)N([C@@H](CC3CCN(CC3)C(=O)C(C)C)c3nc4ccc(C)cc4n3C)C2=O)cc1 |r|
Show InChI InChI=1S/C36H41N5O5/c1-23(2)35(43)39-18-16-25(17-19-39)21-32(34-37-30-15-6-24(3)20-31(30)38(34)4)41-33(42)22-40(36(41)44)26-7-9-28(10-8-26)46-29-13-11-27(45-5)12-14-29/h6-15,20,23,25,32H,16-19,21-22H2,1-5H3/t32-/m0/s1
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n/an/a<0.00100n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-i...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00640
BindingDB Entry DOI: 10.7270/Q2QZ2FKJ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50552997
PNG
(CHEMBL4797745)
Show SMILES COc1ccc(Oc2ccc(cc2)N2CC(=O)N([C@@H](CC3CCN(CC3)C(=O)C(C)C)c3nc4ccc(F)cc4n3C)C2=O)cc1 |r|
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TBA

Assay Description
Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-i...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00640
BindingDB Entry DOI: 10.7270/Q2QZ2FKJ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50286734
PNG
(CHEMBL4172988)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccccc3n2C)CC1 |r|
Show InChI InChI=1S/C34H37N5O4/c1-23(2)33(41)37-19-17-24(18-20-37)21-30(32-35-28-11-7-8-12-29(28)36(32)3)39-31(40)22-38(34(39)42)25-13-15-27(16-14-25)43-26-9-5-4-6-10-26/h4-16,23-24,30H,17-22H2,1-3H3/t30-/m0/s1
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n/an/a<0.00100n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...

ACS Med Chem Lett 9: 78-83 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00363
BindingDB Entry DOI: 10.7270/Q2GQ7199
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50510491
PNG
(CHEMBL4552760)
Show SMILES COc1ccc(Oc2ccc(cc2)N2CC(=O)N([C@@H](CC3CCN(CC3)C(=O)C(C)C)c3nc4ccc(C)cc4n3C)C2=O)cc1 |r|
Show InChI InChI=1S/C36H41N5O5/c1-23(2)35(43)39-18-16-25(17-19-39)21-32(34-37-30-15-6-24(3)20-31(30)38(34)4)41-33(42)22-40(36(41)44)26-7-9-28(10-8-26)46-29-13-11-27(45-5)12-14-29/h6-15,20,23,25,32H,16-19,21-22H2,1-5H3/t32-/m0/s1
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Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after...

Bioorg Med Chem 27: 2220-2227 (2019)


Article DOI: 10.1016/j.bmc.2019.04.029
BindingDB Entry DOI: 10.7270/Q2R49V2G
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50286760
PNG
(CHEMBL4170032)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r|
Show InChI InChI=1S/C35H39N5O4/c1-23(2)34(42)38-18-16-25(17-19-38)21-31(33-36-29-15-10-24(3)20-30(29)37(33)4)40-32(41)22-39(35(40)43)26-11-13-28(14-12-26)44-27-8-6-5-7-9-27/h5-15,20,23,25,31H,16-19,21-22H2,1-4H3/t31-/m0/s1
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n/an/a<0.00100n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after...

Bioorg Med Chem 27: 2220-2227 (2019)


Article DOI: 10.1016/j.bmc.2019.04.029
BindingDB Entry DOI: 10.7270/Q2R49V2G
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50286760
PNG
(CHEMBL4170032)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r|
Show InChI InChI=1S/C35H39N5O4/c1-23(2)34(42)38-18-16-25(17-19-38)21-31(33-36-29-15-10-24(3)20-30(29)37(33)4)40-32(41)22-39(35(40)43)26-11-13-28(14-12-26)44-27-8-6-5-7-9-27/h5-15,20,23,25,31H,16-19,21-22H2,1-4H3/t31-/m0/s1
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n/an/a<0.00100n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment...

ACS Med Chem Lett 9: 78-83 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00363
BindingDB Entry DOI: 10.7270/Q2GQ7199
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50510487
PNG
(CHEMBL4569266)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3cc(C)ccc3n2C)CC1 |r|
Show InChI InChI=1S/C35H39N5O4/c1-23(2)34(42)38-18-16-25(17-19-38)21-31(33-36-29-20-24(3)10-15-30(29)37(33)4)40-32(41)22-39(35(40)43)26-11-13-28(14-12-26)44-27-8-6-5-7-9-27/h5-15,20,23,25,31H,16-19,21-22H2,1-4H3/t31-/m0/s1
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n/an/a<0.00100n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after...

Bioorg Med Chem 27: 2220-2227 (2019)


Article DOI: 10.1016/j.bmc.2019.04.029
BindingDB Entry DOI: 10.7270/Q2R49V2G
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50286761
PNG
(CHEMBL4169187)
Show SMILES CC(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccccc3n2C)CC1 |r|
Show InChI InChI=1S/C32H33N5O4/c1-22(38)35-18-16-23(17-19-35)20-29(31-33-27-10-6-7-11-28(27)34(31)2)37-30(39)21-36(32(37)40)24-12-14-26(15-13-24)41-25-8-4-3-5-9-25/h3-15,23,29H,16-21H2,1-2H3/t29-/m0/s1
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n/an/a 0.00200n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...

ACS Med Chem Lett 9: 78-83 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00363
BindingDB Entry DOI: 10.7270/Q2GQ7199
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50286736
PNG
(CHEMBL4161262)
Show SMILES Cc1ccc2nc([C@H](CC3CCN(CC3)C(=O)C3CCCC3)N3C(=O)CN(C3=O)c3ccc(Oc4ccccc4)cc3)n(C)c2c1 |r|
Show InChI InChI=1S/C37H41N5O4/c1-25-12-17-31-32(22-25)39(2)35(38-31)33(23-26-18-20-40(21-19-26)36(44)27-8-6-7-9-27)42-34(43)24-41(37(42)45)28-13-15-30(16-14-28)46-29-10-4-3-5-11-29/h3-5,10-17,22,26-27,33H,6-9,18-21,23-24H2,1-2H3/t33-/m0/s1
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n/an/a 0.00600n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...

ACS Med Chem Lett 9: 78-83 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00363
BindingDB Entry DOI: 10.7270/Q2GQ7199
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50510495
PNG
(CHEMBL4453417)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(F)cc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r|
Show InChI InChI=1S/C35H38FN5O4/c1-22(2)34(43)39-17-15-24(16-18-39)20-31(33-37-29-14-5-23(3)19-30(29)38(33)4)41-32(42)21-40(35(41)44)26-8-12-28(13-9-26)45-27-10-6-25(36)7-11-27/h5-14,19,22,24,31H,15-18,20-21H2,1-4H3/t31-/m0/s1
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TBA

Assay Description
Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-i...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00640
BindingDB Entry DOI: 10.7270/Q2QZ2FKJ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50553000
PNG
(CHEMBL4783205)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(F)cc3)cc2)c2nc3ccc(F)cc3n2C2CC2)CC1 |r|
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TBA

Assay Description
Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-i...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00640
BindingDB Entry DOI: 10.7270/Q2QZ2FKJ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50286763
PNG
(CHEMBL4169596)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(Cl)cc3n2C)CC1 |r|
Show InChI InChI=1S/C34H36ClN5O4/c1-22(2)33(42)38-17-15-23(16-18-38)19-30(32-36-28-14-9-24(35)20-29(28)37(32)3)40-31(41)21-39(34(40)43)25-10-12-27(13-11-25)44-26-7-5-4-6-8-26/h4-14,20,22-23,30H,15-19,21H2,1-3H3/t30-/m0/s1
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Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...

ACS Med Chem Lett 9: 78-83 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00363
BindingDB Entry DOI: 10.7270/Q2GQ7199
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50510495
PNG
(CHEMBL4453417)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(F)cc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r|
Show InChI InChI=1S/C35H38FN5O4/c1-22(2)34(43)39-17-15-24(16-18-39)20-31(33-37-29-14-5-23(3)19-30(29)38(33)4)41-32(42)21-40(35(41)44)26-8-12-28(13-9-26)45-27-10-6-25(36)7-11-27/h5-14,19,22,24,31H,15-18,20-21H2,1-4H3/t31-/m0/s1
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Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after...

Bioorg Med Chem 27: 2220-2227 (2019)


Article DOI: 10.1016/j.bmc.2019.04.029
BindingDB Entry DOI: 10.7270/Q2R49V2G
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50286733
PNG
(CHEMBL4162312)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3cc(F)ccc3n2C)CC1 |r|
Show InChI InChI=1S/C34H36FN5O4/c1-22(2)33(42)38-17-15-23(16-18-38)19-30(32-36-28-20-24(35)9-14-29(28)37(32)3)40-31(41)21-39(34(40)43)25-10-12-27(13-11-25)44-26-7-5-4-6-8-26/h4-14,20,22-23,30H,15-19,21H2,1-3H3/t30-/m0/s1
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Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...

ACS Med Chem Lett 9: 78-83 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00363
BindingDB Entry DOI: 10.7270/Q2GQ7199
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50552999
PNG
(CHEMBL4749439)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(F)cc3)cc2)c2nc3ccc(C)cc3n2C2CC2)CC1 |r|
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TBA

Assay Description
Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-i...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00640
BindingDB Entry DOI: 10.7270/Q2QZ2FKJ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50552998
PNG
(CHEMBL4783777)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(F)cc3)cc2)c2nc3ccc(F)cc3n2C)CC1 |r|
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n/an/a 0.0900n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-i...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00640
BindingDB Entry DOI: 10.7270/Q2QZ2FKJ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50552996
PNG
(CHEMBL4785930)
Show SMILES COc1ccc(Oc2ccc(cc2)N2CC(=O)N([C@@H](CC3CCN(CC3)C(=O)C(C)C)c3nc4ccc(C)cc4n3C3CC3)C2=O)cc1 |r|
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n/an/a 0.110n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-i...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00640
BindingDB Entry DOI: 10.7270/Q2QZ2FKJ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50286762
PNG
(CHEMBL4159402)
Show SMILES CC(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r|
Show InChI InChI=1S/C33H35N5O4/c1-22-9-14-28-29(19-22)35(3)32(34-28)30(20-24-15-17-36(18-16-24)23(2)39)38-31(40)21-37(33(38)41)25-10-12-27(13-11-25)42-26-7-5-4-6-8-26/h4-14,19,24,30H,15-18,20-21H2,1-3H3/t30-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...

ACS Med Chem Lett 9: 78-83 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00363
BindingDB Entry DOI: 10.7270/Q2GQ7199
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50223914
PNG
(6-((4-(4-fluorophenyl)piperazin-1-yl)methyl)-7-neo...)
Show SMILES CC(C)(C)Cn1c(CN2CCN(CC2)c2ccc(F)cc2)cc2cnc(nc12)C#N
Show InChI InChI=1S/C23H27FN6/c1-23(2,3)16-30-20(12-17-14-26-21(13-25)27-22(17)30)15-28-8-10-29(11-9-28)19-6-4-18(24)5-7-19/h4-7,12,14H,8-11,15-16H2,1-3H3
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K by fluorescence assay

Bioorg Med Chem Lett 17: 6096-100 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.047
BindingDB Entry DOI: 10.7270/Q2G160K6
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50223939
PNG
(6-(4-methoxybenzyl)-7-neopentyl-7H-pyrrolo[2,3-d]p...)
Show SMILES COc1ccc(Cc2cc3cnc(nc3n2CC(C)(C)C)C#N)cc1
Show InChI InChI=1S/C20H22N4O/c1-20(2,3)13-24-16(9-14-5-7-17(25-4)8-6-14)10-15-12-22-18(11-21)23-19(15)24/h5-8,10,12H,9,13H2,1-4H3
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K by fluorescence assay

Bioorg Med Chem Lett 17: 6096-100 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.047
BindingDB Entry DOI: 10.7270/Q2G160K6
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50286764
PNG
(CHEMBL4176369)
Show SMILES CC(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3cc(F)ccc3n2C)CC1 |r|
Show InChI InChI=1S/C32H32FN5O4/c1-21(39)36-16-14-22(15-17-36)18-29(31-34-27-19-23(33)8-13-28(27)35(31)2)38-30(40)20-37(32(38)41)24-9-11-26(12-10-24)42-25-6-4-3-5-7-25/h3-13,19,22,29H,14-18,20H2,1-2H3/t29-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...

ACS Med Chem Lett 9: 78-83 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00363
BindingDB Entry DOI: 10.7270/Q2GQ7199
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50223921
PNG
(6-(4-(benzo[d][1,3]dioxol-5-yl)benzyl)-7-neopentyl...)
Show SMILES CC(C)(C)Cn1c(Cc2ccc(cc2)-c2ccc3OCOc3c2)cc2cnc(nc12)C#N
Show InChI InChI=1S/C26H24N4O2/c1-26(2,3)15-30-21(11-20-14-28-24(13-27)29-25(20)30)10-17-4-6-18(7-5-17)19-8-9-22-23(12-19)32-16-31-22/h4-9,11-12,14H,10,15-16H2,1-3H3
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n/an/a 1.10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K by fluorescence assay

Bioorg Med Chem Lett 17: 6096-100 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.047
BindingDB Entry DOI: 10.7270/Q2G160K6
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50223935
PNG
(CHEMBL399842 | N-(4-((2-cyano-7-neopentyl-7H-pyrro...)
Show SMILES CC(C)(C)Cn1c(Cc2ccc(NS(=O)(=O)CC(F)(F)F)cc2)cc2cnc(nc12)C#N
Show InChI InChI=1S/C21H22F3N5O2S/c1-20(2,3)12-29-17(9-15-11-26-18(10-25)27-19(15)29)8-14-4-6-16(7-5-14)28-32(30,31)13-21(22,23)24/h4-7,9,11,28H,8,12-13H2,1-3H3
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n/an/a 1.10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K by fluorescence assay

Bioorg Med Chem Lett 17: 6096-100 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.047
BindingDB Entry DOI: 10.7270/Q2G160K6
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50223915
PNG
(6-benzyl-7-neopentyl-7H-pyrrolo[2,3-d]pyrimidine-2...)
Show SMILES CC(C)(C)Cn1c(Cc2ccccc2)cc2cnc(nc12)C#N
Show InChI InChI=1S/C19H20N4/c1-19(2,3)13-23-16(9-14-7-5-4-6-8-14)10-15-12-21-17(11-20)22-18(15)23/h4-8,10,12H,9,13H2,1-3H3
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n/an/a 1.20n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K by fluorescence assay

Bioorg Med Chem Lett 17: 6096-100 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.047
BindingDB Entry DOI: 10.7270/Q2G160K6
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50223925
PNG
(6-(4-((4-methylpiperazin-1-yl)methyl)benzyl)-7-cyc...)
Show SMILES CN1CCN(Cc2ccc(Cc3cc4cnc(nc4n3C3CCCCC3)C#N)cc2)CC1
Show InChI InChI=1S/C26H32N6/c1-30-11-13-31(14-12-30)19-21-9-7-20(8-10-21)15-24-16-22-18-28-25(17-27)29-26(22)32(24)23-5-3-2-4-6-23/h7-10,16,18,23H,2-6,11-15,19H2,1H3
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n/an/a 1.5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K by fluorescence assay

Bioorg Med Chem Lett 17: 6096-100 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.047
BindingDB Entry DOI: 10.7270/Q2G160K6
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50223919
PNG
(7-(2,2-dimethylpropyl)-6-[(5-fluoro-2-oxospiro[ind...)
Show SMILES CC(C)(C)Cn1c(CN2C(=O)C3(CCNCC3)c3cc(F)ccc23)cc2cnc(nc12)C#N
Show InChI InChI=1S/C25H27FN6O/c1-24(2,3)15-32-18(10-16-13-29-21(12-27)30-22(16)32)14-31-20-5-4-17(26)11-19(20)25(23(31)33)6-8-28-9-7-25/h4-5,10-11,13,28H,6-9,14-15H2,1-3H3
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n/an/a 1.70n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K by fluorescence assay

Bioorg Med Chem Lett 17: 6096-100 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.047
BindingDB Entry DOI: 10.7270/Q2G160K6
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50553001
PNG
(CHEMBL4778665)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(F)cc3)cc2)c2nc3ccccc3n2C2CC2)CC1 |r|
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n/an/a 1.80n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-i...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00640
BindingDB Entry DOI: 10.7270/Q2QZ2FKJ
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50223910
PNG
(6-(4-chlorobenzyl)-7-cyclohexyl-7H-pyrrolo[2,3-d]p...)
Show SMILES Clc1ccc(Cc2cc3cnc(nc3n2C2CCCCC2)C#N)cc1
Show InChI InChI=1S/C20H19ClN4/c21-16-8-6-14(7-9-16)10-18-11-15-13-23-19(12-22)24-20(15)25(18)17-4-2-1-3-5-17/h6-9,11,13,17H,1-5,10H2
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n/an/a 2.30n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K by fluorescence assay

Bioorg Med Chem Lett 17: 6096-100 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.047
BindingDB Entry DOI: 10.7270/Q2G160K6
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50510488
PNG
(CHEMBL4519419)
Show SMILES CC(C)Cn1c(nc2ccc(C)cc12)[C@H](CC1CCN(CC1)C(=O)C(C)C)N1C(=O)CN(C1=O)c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C38H45N5O4/c1-25(2)23-42-33-21-27(5)11-16-32(33)39-36(42)34(22-28-17-19-40(20-18-28)37(45)26(3)4)43-35(44)24-41(38(43)46)29-12-14-31(15-13-29)47-30-9-7-6-8-10-30/h6-16,21,25-26,28,34H,17-20,22-24H2,1-5H3/t34-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after...

Bioorg Med Chem 27: 2220-2227 (2019)


Article DOI: 10.1016/j.bmc.2019.04.029
BindingDB Entry DOI: 10.7270/Q2R49V2G
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50223911
PNG
(7-neopentyl-6-((pyridin-4-yloxy)methyl)-7H-pyrrolo...)
Show SMILES CC(C)(C)Cn1c(COc2ccncc2)cc2cnc(nc12)C#N
Show InChI InChI=1S/C18H19N5O/c1-18(2,3)12-23-14(11-24-15-4-6-20-7-5-15)8-13-10-21-16(9-19)22-17(13)23/h4-8,10H,11-12H2,1-3H3
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n/an/a 3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K by fluorescence assay

Bioorg Med Chem Lett 17: 6096-100 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.047
BindingDB Entry DOI: 10.7270/Q2G160K6
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50376511
PNG
(CHEMBL261511)
Show SMILES CC(C)(C)CNc1nc(ncc1C#CCN1CCc2ccccc2C1)C#N
Show InChI InChI=1S/C22H25N5/c1-22(2,3)16-25-21-18(14-24-20(13-23)26-21)9-6-11-27-12-10-17-7-4-5-8-19(17)15-27/h4-5,7-8,14H,10-12,15-16H2,1-3H3,(H,24,25,26)
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n/an/a 3.20n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K by fluorescence assay

Bioorg Med Chem Lett 18: 2599-603 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.036
BindingDB Entry DOI: 10.7270/Q2HT2Q6P
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50223920
PNG
(6-(4-morpholinobenzyl)-7-cyclohexyl-7H-pyrrolo[2,3...)
Show SMILES N#Cc1ncc2cc(Cc3ccc(cc3)N3CCOCC3)n(C3CCCCC3)c2n1
Show InChI InChI=1S/C24H27N5O/c25-16-23-26-17-19-15-22(29(24(19)27-23)21-4-2-1-3-5-21)14-18-6-8-20(9-7-18)28-10-12-30-13-11-28/h6-9,15,17,21H,1-5,10-14H2
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n/an/a 3.40n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K by fluorescence assay

Bioorg Med Chem Lett 17: 6096-100 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.047
BindingDB Entry DOI: 10.7270/Q2G160K6
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50376500
PNG
(CHEMBL261700)
Show SMILES CC(C)(C)CN(Cc1ccc(cc1)C#CCN1CCC(CC1)N1CCCCC1)c1ccnc(n1)C#N
Show InChI InChI=1S/C30H40N6/c1-30(2,3)24-36(29-13-16-32-28(22-31)33-29)23-26-11-9-25(10-12-26)8-7-17-34-20-14-27(15-21-34)35-18-5-4-6-19-35/h9-13,16,27H,4-6,14-15,17-21,23-24H2,1-3H3
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n/an/a 3.60n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K by fluorescence assay

Bioorg Med Chem Lett 18: 2599-603 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.036
BindingDB Entry DOI: 10.7270/Q2HT2Q6P
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50376507
PNG
(CHEMBL429147)
Show SMILES CC(C)(C)CNc1nc(ncc1C#CCN1CCN(CC1)S(=O)(=O)CCCCl)C#N
Show InChI InChI=1S/C20H29ClN6O2S/c1-20(2,3)16-24-19-17(15-23-18(14-22)25-19)6-4-8-26-9-11-27(12-10-26)30(28,29)13-5-7-21/h15H,5,7-13,16H2,1-3H3,(H,23,24,25)
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n/an/a 3.70n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K by fluorescence assay

Bioorg Med Chem Lett 18: 2599-603 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.036
BindingDB Entry DOI: 10.7270/Q2HT2Q6P
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50376503
PNG
(CHEMBL261516)
Show SMILES CN1CCN(CC#Cc2ccc(CN(CC(C)(C)C)c3ccnc(n3)C#N)cc2)CC1
Show InChI InChI=1S/C25H32N6/c1-25(2,3)20-31(24-11-12-27-23(18-26)28-24)19-22-9-7-21(8-10-22)6-5-13-30-16-14-29(4)15-17-30/h7-12H,13-17,19-20H2,1-4H3
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n/an/a 3.80n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K by fluorescence assay

Bioorg Med Chem Lett 18: 2599-603 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.036
BindingDB Entry DOI: 10.7270/Q2HT2Q6P
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50223936
PNG
(6-((5,5-dimethyl-2,4-dioxooxazolidin-3-yl)methyl)-...)
Show SMILES CC(C)(C)Cn1c(CN2C(=O)OC(C)(C)C2=O)cc2cnc(nc12)C#N
Show InChI InChI=1S/C18H21N5O3/c1-17(2,3)10-23-12(6-11-8-20-13(7-19)21-14(11)23)9-22-15(24)18(4,5)26-16(22)25/h6,8H,9-10H2,1-5H3
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n/an/a 4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K by fluorescence assay

Bioorg Med Chem Lett 17: 6096-100 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.047
BindingDB Entry DOI: 10.7270/Q2G160K6
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50223940
PNG
(6-((4,5-dichloro-1H-imidazol-1-yl)methyl)-7-neopen...)
Show SMILES CC(C)(C)Cn1c(Cn2cnc(Cl)c2Cl)cc2cnc(nc12)C#N
Show InChI InChI=1S/C16H16Cl2N6/c1-16(2,3)8-24-11(7-23-9-21-13(17)14(23)18)4-10-6-20-12(5-19)22-15(10)24/h4,6,9H,7-8H2,1-3H3
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n/an/a 4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K by fluorescence assay

Bioorg Med Chem Lett 17: 6096-100 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.047
BindingDB Entry DOI: 10.7270/Q2G160K6
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50223941
PNG
(6-(4-((diethylamino)methyl)benzyl)-7-cyclohexyl-7H...)
Show SMILES CCN(CC)Cc1ccc(Cc2cc3cnc(nc3n2C2CCCCC2)C#N)cc1
Show InChI InChI=1S/C25H31N5/c1-3-29(4-2)18-20-12-10-19(11-13-20)14-23-15-21-17-27-24(16-26)28-25(21)30(23)22-8-6-5-7-9-22/h10-13,15,17,22H,3-9,14,18H2,1-2H3
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n/an/a 4.70n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K by fluorescence assay

Bioorg Med Chem Lett 17: 6096-100 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.047
BindingDB Entry DOI: 10.7270/Q2G160K6
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50376504
PNG
(CHEMBL258640)
Show SMILES CC(C)(C)CN(Cc1ccc(Cn2cncn2)cc1)c1ccnc(n1)C#N
Show InChI InChI=1S/C20H23N7/c1-20(2,3)13-26(19-8-9-23-18(10-21)25-19)11-16-4-6-17(7-5-16)12-27-15-22-14-24-27/h4-9,14-15H,11-13H2,1-3H3
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n/an/a 4.80n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K by fluorescence assay

Bioorg Med Chem Lett 18: 2599-603 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.036
BindingDB Entry DOI: 10.7270/Q2HT2Q6P
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50223937
PNG
(6-((1H-1,2,3-triazol-1-yl)methyl)-7-neopentyl-7H-p...)
Show SMILES CC(C)(C)Cn1c(Cn2ccnn2)cc2cnc(nc12)C#N
Show InChI InChI=1S/C15H17N7/c1-15(2,3)10-22-12(9-21-5-4-18-20-21)6-11-8-17-13(7-16)19-14(11)22/h4-6,8H,9-10H2,1-3H3
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n/an/a 5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K by fluorescence assay

Bioorg Med Chem Lett 17: 6096-100 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.047
BindingDB Entry DOI: 10.7270/Q2G160K6
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50223918
PNG
(6-((1H-imidazol-1-yl)methyl)-7-neopentyl-7H-pyrrol...)
Show SMILES CC(C)(C)Cn1c(Cn2ccnc2)cc2cnc(nc12)C#N
Show InChI InChI=1S/C16H18N6/c1-16(2,3)10-22-13(9-21-5-4-18-11-21)6-12-8-19-14(7-17)20-15(12)22/h4-6,8,11H,9-10H2,1-3H3
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n/an/a 6n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K by fluorescence assay

Bioorg Med Chem Lett 17: 6096-100 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.047
BindingDB Entry DOI: 10.7270/Q2G160K6
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50376502
PNG
(CHEMBL410520)
Show SMILES CC(=O)N1CCN(CC#Cc2ccc(CN(CC(C)(C)C)c3ccnc(n3)C#N)cc2)CC1
Show InChI InChI=1S/C26H32N6O/c1-21(33)31-16-14-30(15-17-31)13-5-6-22-7-9-23(10-8-22)19-32(20-26(2,3)4)25-11-12-28-24(18-27)29-25/h7-12H,13-17,19-20H2,1-4H3
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n/an/a 6.40n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K by fluorescence assay

Bioorg Med Chem Lett 18: 2599-603 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.036
BindingDB Entry DOI: 10.7270/Q2HT2Q6P
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50510491
PNG
(CHEMBL4552760)
Show SMILES COc1ccc(Oc2ccc(cc2)N2CC(=O)N([C@@H](CC3CCN(CC3)C(=O)C(C)C)c3nc4ccc(C)cc4n3C)C2=O)cc1 |r|
Show InChI InChI=1S/C36H41N5O5/c1-23(2)35(43)39-18-16-25(17-19-39)21-32(34-37-30-15-6-24(3)20-31(30)38(34)4)41-33(42)22-40(36(41)44)26-7-9-28(10-8-26)46-29-13-11-27(45-5)12-14-29/h6-15,20,23,25,32H,16-19,21-22H2,1-5H3/t32-/m0/s1
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at recombinant GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced Fluorecein-SRC2-2 coactivator peptide...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00640
BindingDB Entry DOI: 10.7270/Q2QZ2FKJ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50510491
PNG
(CHEMBL4552760)
Show SMILES COc1ccc(Oc2ccc(cc2)N2CC(=O)N([C@@H](CC3CCN(CC3)C(=O)C(C)C)c3nc4ccc(C)cc4n3C)C2=O)cc1 |r|
Show InChI InChI=1S/C36H41N5O5/c1-23(2)35(43)39-18-16-25(17-19-39)21-32(34-37-30-15-6-24(3)20-31(30)38(34)4)41-33(42)22-40(36(41)44)26-7-9-28(10-8-26)46-29-13-11-27(45-5)12-14-29/h6-15,20,23,25,32H,16-19,21-22H2,1-5H3/t32-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment...

Bioorg Med Chem 27: 2220-2227 (2019)


Article DOI: 10.1016/j.bmc.2019.04.029
BindingDB Entry DOI: 10.7270/Q2R49V2G
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50376498
PNG
(CHEMBL259939)
Show SMILES CN1CCN(CC1)c1ccc(CC#Cc2cnc(nc2NCC(C)(C)C)C#N)cc1
Show InChI InChI=1S/C24H30N6/c1-24(2,3)18-27-23-20(17-26-22(16-25)28-23)7-5-6-19-8-10-21(11-9-19)30-14-12-29(4)13-15-30/h8-11,17H,6,12-15,18H2,1-4H3,(H,26,27,28)
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n/an/a 7.10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K by fluorescence assay

Bioorg Med Chem Lett 18: 2599-603 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.036
BindingDB Entry DOI: 10.7270/Q2HT2Q6P
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50376508
PNG
(CHEMBL261455)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCN(CC#Cc2cnc(nc2NCC(C)(C)C)C#N)CC1
Show InChI InChI=1S/C24H30N6O3S/c1-24(2,3)18-27-23-19(17-26-22(16-25)28-23)6-5-11-29-12-14-30(15-13-29)34(31,32)21-9-7-20(33-4)8-10-21/h7-10,17H,11-15,18H2,1-4H3,(H,26,27,28)
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n/an/a 7.10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K by fluorescence assay

Bioorg Med Chem Lett 18: 2599-603 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.036
BindingDB Entry DOI: 10.7270/Q2HT2Q6P
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50376509
PNG
(CHEMBL408562)
Show SMILES CC(C)(C)CNc1nc(ncc1C#CCn1cnc(Cl)c1Cl)C#N
Show InChI InChI=1S/C16H16Cl2N6/c1-16(2,3)9-21-15-11(8-20-12(7-19)23-15)5-4-6-24-10-22-13(17)14(24)18/h8,10H,6,9H2,1-3H3,(H,20,21,23)
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n/an/a 7.20n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K by fluorescence assay

Bioorg Med Chem Lett 18: 2599-603 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.036
BindingDB Entry DOI: 10.7270/Q2HT2Q6P
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50376501
PNG
(CHEMBL408974)
Show SMILES CC(C)(C)CN(Cc1ccc(cc1)C#CCN1CCCCC1)c1ccnc(n1)C#N
Show InChI InChI=1S/C25H31N5/c1-25(2,3)20-30(24-13-14-27-23(18-26)28-24)19-22-11-9-21(10-12-22)8-7-17-29-15-5-4-6-16-29/h9-14H,4-6,15-17,19-20H2,1-3H3
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n/an/a 7.30n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K by fluorescence assay

Bioorg Med Chem Lett 18: 2599-603 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.036
BindingDB Entry DOI: 10.7270/Q2HT2Q6P
More data for this
Ligand-Target Pair
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