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Compile Data Set for Download or QSAR

Found 72 hits with Last Name = 'erbel' and Initial = 'p'   
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
Complement factor D (FD) catalytic domain (Human fD)


(Homo sapiens (Human))
BDBM171350
PNG
(1-(2-((1R,3S,5R)-3-((6-Bromopyridin-2-yl)carbamoyl...)
Show SMILES NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
Show InChI InChI=1S/C21H19BrN6O3/c22-16-6-3-7-17(24-16)25-21(31)15-9-11-8-14(11)28(15)18(29)10-27-13-5-2-1-4-12(13)19(26-27)20(23)30/h1-7,11,14-15H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,14-,15+/m1/s1
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n/an/a 6n/an/an/an/a7.525



Novartis Pharma AG



Assay Description
Briefly, recombinant human or murine FD catalytic domain (10 nM concentration) were incubated with compound at various concentrations for 1 h at room...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Complement factor D (FD) catalytic domain (Human fD)


(Homo sapiens (Human))
BDBM171272
PNG
(1-(2-((1R,3S,5R)-3-(((R)-1-(3-Chloro-2-fluoropheny...)
Show SMILES C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccncc12)c1cccc(Cl)c1F |r|
Show InChI InChI=1/C23H22ClFN6O3/c1-11(13-3-2-4-15(24)20(13)25)28-23(34)17-8-12-7-16(12)31(17)19(32)10-30-18-9-27-6-5-14(18)21(29-30)22(26)33/h2-6,9,11-12,16-17H,7-8,10H2,1H3,(H2,26,33)(H,28,34)/t11-,12-,16-,17+/s2
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n/an/a 17n/an/an/an/a7.525



Novartis Pharma AG



Assay Description
Briefly, recombinant human or murine FD catalytic domain (10 nM concentration) were incubated with compound at various concentrations for 1 h at room...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Complement factor D (FD) catalytic domain (Human fD)


(Homo sapiens (Human))
BDBM171350
PNG
(1-(2-((1R,3S,5R)-3-((6-Bromopyridin-2-yl)carbamoyl...)
Show SMILES NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
Show InChI InChI=1S/C21H19BrN6O3/c22-16-6-3-7-17(24-16)25-21(31)15-9-11-8-14(11)28(15)18(29)10-27-13-5-2-1-4-12(13)19(26-27)20(23)30/h1-7,11,14-15H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,14-,15+/m1/s1
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n/an/a 20n/an/an/an/a7.44



Novartis Pharma AG



Assay Description
Recombinant human FD (10 nM concentration) was incubated with compound at various concentrations for 1 h at room temperature in 0.1 M PBS (pH 7.4) ...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Complement factor D (FD) catalytic domain (Human fD)


(Homo sapiens (Human))
BDBM171272
PNG
(1-(2-((1R,3S,5R)-3-(((R)-1-(3-Chloro-2-fluoropheny...)
Show SMILES C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccncc12)c1cccc(Cl)c1F |r|
Show InChI InChI=1/C23H22ClFN6O3/c1-11(13-3-2-4-15(24)20(13)25)28-23(34)17-8-12-7-16(12)31(17)19(32)10-30-18-9-27-6-5-14(18)21(29-30)22(26)33/h2-6,9,11-12,16-17H,7-8,10H2,1H3,(H2,26,33)(H,28,34)/t11-,12-,16-,17+/s2
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n/an/a 30n/an/an/an/a7.44



Novartis Pharma AG



Assay Description
Recombinant human FD (10 nM concentration) was incubated with compound at various concentrations for 1 h at room temperature in 0.1 M PBS (pH 7.4) ...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kalligrein-7 Y180R (KLK7)


(Homo sapiens (Human))
BDBM203864
PNG
((S)-N2-(4-methoxyphenethyl)-N1-(naphthalen-1-ylmet...)
Show SMILES COc1ccc(CCNC(=O)[C@@H]2CCCN2C(=O)NCc2cccc3ccccc23)cc1 |r|
Show InChI InChI=1/C26H29N3O3/c1-32-22-13-11-19(12-14-22)15-16-27-25(30)24-10-5-17-29(24)26(31)28-18-21-8-4-7-20-6-2-3-9-23(20)21/h2-4,6-9,11-14,24H,5,10,15-18H2,1H3,(H,27,30)(H,28,31)/t24-/s2
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n/an/a 700n/an/an/an/a5.625



Novartis Pharma AG



Assay Description
Recombinant human KLK7 (5 nM concentration) was pre-incubated with inhibitor at various concentrations for 1 h at room temperature in 50 mM sodium ci...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Complement factor D (FD) catalytic domain (Mouse fD)


(Mus musculus (Mouse))
BDBM171272
PNG
(1-(2-((1R,3S,5R)-3-(((R)-1-(3-Chloro-2-fluoropheny...)
Show SMILES C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccncc12)c1cccc(Cl)c1F |r|
Show InChI InChI=1/C23H22ClFN6O3/c1-11(13-3-2-4-15(24)20(13)25)28-23(34)17-8-12-7-16(12)31(17)19(32)10-30-18-9-27-6-5-14(18)21(29-30)22(26)33/h2-6,9,11-12,16-17H,7-8,10H2,1H3,(H2,26,33)(H,28,34)/t11-,12-,16-,17+/s2
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n/an/a 860n/an/an/an/a7.525



Novartis Pharma AG



Assay Description
Briefly, recombinant human or murine FD catalytic domain (10 nM concentration) were incubated with compound at various concentrations for 1 h at room...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50042857
PNG
(CHEMBL3354494)
Show SMILES COc1ccc(cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(n1)C#N
Show InChI InChI=1S/C24H20Cl2N4O3/c1-24(2,15-9-16(25)11-17(26)10-15)22(31)19-8-14(4-5-20(19)33-3)23(32)29-13-18-6-7-28-21(12-27)30-18/h4-11H,13H2,1-3H3,(H,29,32)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin S using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50042857
PNG
(CHEMBL3354494)
Show SMILES COc1ccc(cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(n1)C#N
Show InChI InChI=1S/C24H20Cl2N4O3/c1-24(2,15-9-16(25)11-17(26)10-15)22(31)19-8-14(4-5-20(19)33-3)23(32)29-13-18-6-7-28-21(12-27)30-18/h4-11H,13H2,1-3H3,(H,29,32)
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n/an/a 5.60E+3n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin L using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Complement factor D (FD) catalytic domain (Human fD)


(Homo sapiens (Human))
BDBM203868
PNG
((S)-N2-benzhydryl-N1-(1-methyl-1H-indol-3-yl)pyrro...)
Show SMILES Cn1cc(NC(=O)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c2ccccc12 |r|
Show InChI InChI=1/C28H28N4O2/c1-31-19-23(22-15-8-9-16-24(22)31)29-28(34)32-18-10-17-25(32)27(33)30-26(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-9,11-16,19,25-26H,10,17-18H2,1H3,(H,29,34)(H,30,33)/t25-/s2
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n/an/a 5.80E+3n/an/an/an/a7.525



Novartis Pharma AG



Assay Description
Briefly, recombinant human or murine FD catalytic domain (10 nM concentration) were incubated with compound at various concentrations for 1 h at room...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50042857
PNG
(CHEMBL3354494)
Show SMILES COc1ccc(cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(n1)C#N
Show InChI InChI=1S/C24H20Cl2N4O3/c1-24(2,15-9-16(25)11-17(26)10-15)22(31)19-8-14(4-5-20(19)33-3)23(32)29-13-18-6-7-28-21(12-27)30-18/h4-11H,13H2,1-3H3,(H,29,32)
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n/an/a 8.10E+3n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin B using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Kalligrein-7 Y180R (KLK7)


(Homo sapiens (Human))
BDBM203865
PNG
(Methyl (S)-2-((2-((3-(trifluoromethoxy)phenyl)carb...)
Show SMILES COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1
Show InChI InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1
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n/an/a 8.70E+3n/an/an/an/a5.625



Novartis Pharma AG



Assay Description
Recombinant human KLK7 (5 nM concentration) was pre-incubated with inhibitor at various concentrations for 1 h at room temperature in 50 mM sodium ci...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
Kallikrein 7


(Homo sapiens (Human))
BDBM203865
PNG
(Methyl (S)-2-((2-((3-(trifluoromethoxy)phenyl)carb...)
Show SMILES COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1
Show InChI InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1
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n/an/a 9.00E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 1946-1958 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01684
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50042857
PNG
(CHEMBL3354494)
Show SMILES COc1ccc(cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(n1)C#N
Show InChI InChI=1S/C24H20Cl2N4O3/c1-24(2,15-9-16(25)11-17(26)10-15)22(31)19-8-14(4-5-20(19)33-3)23(32)29-13-18-6-7-28-21(12-27)30-18/h4-11H,13H2,1-3H3,(H,29,32)
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n/an/a 9.50E+3n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin K using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50042856
PNG
(CHEMBL3354495)
Show SMILES CN(C)CCOc1ccc(cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(n1)C#N
Show InChI InChI=1S/C27H27Cl2N5O3/c1-27(2,18-12-19(28)14-20(29)13-18)25(35)22-11-17(5-6-23(22)37-10-9-34(3)4)26(36)32-16-21-7-8-31-24(15-30)33-21/h5-8,11-14H,9-10,16H2,1-4H3,(H,32,36)
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n/an/a>1.10E+4n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin L using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Complement factor D (FD) catalytic domain (Human fD)


(Homo sapiens (Human))
BDBM203865
PNG
(Methyl (S)-2-((2-((3-(trifluoromethoxy)phenyl)carb...)
Show SMILES COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1
Show InChI InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1
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n/an/a 1.37E+4n/an/an/an/a7.525



Novartis Pharma AG



Assay Description
Briefly, recombinant human or murine FD catalytic domain (10 nM concentration) were incubated with compound at various concentrations for 1 h at room...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Factor D


(Homo sapiens (Human))
BDBM203865
PNG
(Methyl (S)-2-((2-((3-(trifluoromethoxy)phenyl)carb...)
Show SMILES COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1
Show InChI InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 1946-1958 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01684
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Factor D


(Homo sapiens (Human))
BDBM50236212
PNG
(CHEMBL4093577)
Show SMILES COC(=O)c1ccc(C)c(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c1 |r|
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n/an/a 1.70E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory constant for porcine pancreatic elastase


J Med Chem 60: 1946-1958 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01684
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50042856
PNG
(CHEMBL3354495)
Show SMILES CN(C)CCOc1ccc(cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(n1)C#N
Show InChI InChI=1S/C27H27Cl2N5O3/c1-27(2,18-12-19(28)14-20(29)13-18)25(35)22-11-17(5-6-23(22)37-10-9-34(3)4)26(36)32-16-21-7-8-31-24(15-30)33-21/h5-8,11-14H,9-10,16H2,1-4H3,(H,32,36)
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n/an/a 1.80E+4n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin C using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50042856
PNG
(CHEMBL3354495)
Show SMILES CN(C)CCOc1ccc(cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(n1)C#N
Show InChI InChI=1S/C27H27Cl2N5O3/c1-27(2,18-12-19(28)14-20(29)13-18)25(35)22-11-17(5-6-23(22)37-10-9-34(3)4)26(36)32-16-21-7-8-31-24(15-30)33-21/h5-8,11-14H,9-10,16H2,1-4H3,(H,32,36)
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n/an/a 1.90E+4n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin K using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50042856
PNG
(CHEMBL3354495)
Show SMILES CN(C)CCOc1ccc(cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(n1)C#N
Show InChI InChI=1S/C27H27Cl2N5O3/c1-27(2,18-12-19(28)14-20(29)13-18)25(35)22-11-17(5-6-23(22)37-10-9-34(3)4)26(36)32-16-21-7-8-31-24(15-30)33-21/h5-8,11-14H,9-10,16H2,1-4H3,(H,32,36)
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n/an/a 2.40E+4n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin S using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM203865
PNG
(Methyl (S)-2-((2-((3-(trifluoromethoxy)phenyl)carb...)
Show SMILES COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1
Show InChI InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 1946-1958 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01684
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM203865
PNG
(Methyl (S)-2-((2-((3-(trifluoromethoxy)phenyl)carb...)
Show SMILES COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1
Show InChI InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 1946-1958 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01684
More data for this
Ligand-Target Pair
Complement factor D (FD) catalytic domain (Human fD)


(Homo sapiens (Human))
BDBM203864
PNG
((S)-N2-(4-methoxyphenethyl)-N1-(naphthalen-1-ylmet...)
Show SMILES COc1ccc(CCNC(=O)[C@@H]2CCCN2C(=O)NCc2cccc3ccccc23)cc1 |r|
Show InChI InChI=1/C26H29N3O3/c1-32-22-13-11-19(12-14-22)15-16-27-25(30)24-10-5-17-29(24)26(31)28-18-21-8-4-7-20-6-2-3-9-23(20)21/h2-4,6-9,11-14,24H,5,10,15-18H2,1H3,(H,27,30)(H,28,31)/t24-/s2
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n/an/a>3.00E+4n/an/an/an/a7.525



Novartis Pharma AG



Assay Description
Briefly, recombinant human or murine FD catalytic domain (10 nM concentration) were incubated with compound at various concentrations for 1 h at room...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM203865
PNG
(Methyl (S)-2-((2-((3-(trifluoromethoxy)phenyl)carb...)
Show SMILES COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1
Show InChI InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 1946-1958 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01684
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM203865
PNG
(Methyl (S)-2-((2-((3-(trifluoromethoxy)phenyl)carb...)
Show SMILES COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1
Show InChI InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 1946-1958 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01684
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM50236211
PNG
(CHEMBL4065974)
Show SMILES COC(=O)c1cccc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c1 |r|
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 1946-1958 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01684
More data for this
Ligand-Target Pair
Complement factor D (FD) catalytic domain (Human fD)


(Homo sapiens (Human))
BDBM203865
PNG
(Methyl (S)-2-((2-((3-(trifluoromethoxy)phenyl)carb...)
Show SMILES COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1
Show InChI InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1
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n/an/a 3.32E+4n/an/an/an/a7.44



Novartis Pharma AG



Assay Description
Recombinant human FD (10 nM concentration) was incubated with compound at various concentrations for 1 h at room temperature in 0.1 M PBS (pH 7.4) ...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50042857
PNG
(CHEMBL3354494)
Show SMILES COc1ccc(cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(n1)C#N
Show InChI InChI=1S/C24H20Cl2N4O3/c1-24(2,15-9-16(25)11-17(26)10-15)22(31)19-8-14(4-5-20(19)33-3)23(32)29-13-18-6-7-28-21(12-27)30-18/h4-11H,13H2,1-3H3,(H,29,32)
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n/an/a 6.60E+4n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin C using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50042852
PNG
(CHEMBL3354498)
Show SMILES CCN[C@H](C(=O)N[C@H](C(=O)NCC(=O)NC\C=C\S(C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1/C22H32Cl2N4O5S/c1-6-25-18(14-10-15(23)12-16(24)11-14)20(30)28-19(22(2,3)4)21(31)27-13-17(29)26-8-7-9-34(5,32)33/h7,9-12,18-19,25H,6,8,13H2,1-5H3,(H,26,29)(H,27,31)(H,28,30)/b9-7+/t18-,19+/s2
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n/an/a 7.30E+4n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin K using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50042856
PNG
(CHEMBL3354495)
Show SMILES CN(C)CCOc1ccc(cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(n1)C#N
Show InChI InChI=1S/C27H27Cl2N5O3/c1-27(2,18-12-19(28)14-20(29)13-18)25(35)22-11-17(5-6-23(22)37-10-9-34(3)4)26(36)32-16-21-7-8-31-24(15-30)33-21/h5-8,11-14H,9-10,16H2,1-4H3,(H,32,36)
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n/an/a 8.10E+4n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin B using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50042854
PNG
(CHEMBL3354497)
Show SMILES CC(C)(C)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NC\C=C\S(C)(=O)=O |r|
Show InChI InChI=1/C20H27Cl2N3O5S/c1-20(2,3)18(25-16(26)10-13-8-14(21)11-15(22)9-13)19(28)24-12-17(27)23-6-5-7-31(4,29)30/h5,7-9,11,18H,6,10,12H2,1-4H3,(H,23,27)(H,24,28)(H,25,26)/b7-5+/t18-/s2
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n/an/a 9.50E+4n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin K using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Complement factor B (FB) catalytic domain


(Homo sapiens (Human))
BDBM203865
PNG
(Methyl (S)-2-((2-((3-(trifluoromethoxy)phenyl)carb...)
Show SMILES COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1
Show InChI InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1
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n/an/a>1.00E+5n/an/an/an/a7.44



Novartis Pharma AG



Assay Description
Human CVF-Bb complex (3 nM concentration) was incubated with compound at various concentrations for 1 h at room temperature in PBS at pH 7.4, conta...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
Complement factor B (FB) catalytic domain


(Homo sapiens (Human))
BDBM203867
PNG
(3-(((2-Carbamoyl-1H-indol-5-yl)oxy)methyl)benzoic ...)
Show SMILES NC(=O)c1cc2cc(OCc3cccc(c3)C(O)=O)ccc2[nH]1
Show InChI InChI=1S/C17H14N2O4/c18-16(20)15-8-12-7-13(4-5-14(12)19-15)23-9-10-2-1-3-11(6-10)17(21)22/h1-8,19H,9H2,(H2,18,20)(H,21,22)
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n/an/a>1.00E+5n/an/an/an/a7.44



Novartis Pharma AG



Assay Description
Human CVF-Bb complex (3 nM concentration) was incubated with compound at various concentrations for 1 h at room temperature in PBS at pH 7.4, conta...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
Complement factor B (FB) catalytic domain


(Homo sapiens (Human))
BDBM203868
PNG
((S)-N2-benzhydryl-N1-(1-methyl-1H-indol-3-yl)pyrro...)
Show SMILES Cn1cc(NC(=O)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c2ccccc12 |r|
Show InChI InChI=1/C28H28N4O2/c1-31-19-23(22-15-8-9-16-24(22)31)29-28(34)32-18-10-17-25(32)27(33)30-26(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-9,11-16,19,25-26H,10,17-18H2,1H3,(H,29,34)(H,30,33)/t25-/s2
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n/an/a>1.00E+5n/an/an/an/a7.44



Novartis Pharma AG



Assay Description
Human CVF-Bb complex (3 nM concentration) was incubated with compound at various concentrations for 1 h at room temperature in PBS at pH 7.4, conta...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
Complement factor B (FB) catalytic domain


(Homo sapiens (Human))
BDBM171272
PNG
(1-(2-((1R,3S,5R)-3-(((R)-1-(3-Chloro-2-fluoropheny...)
Show SMILES C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccncc12)c1cccc(Cl)c1F |r|
Show InChI InChI=1/C23H22ClFN6O3/c1-11(13-3-2-4-15(24)20(13)25)28-23(34)17-8-12-7-16(12)31(17)19(32)10-30-18-9-27-6-5-14(18)21(29-30)22(26)33/h2-6,9,11-12,16-17H,7-8,10H2,1H3,(H2,26,33)(H,28,34)/t11-,12-,16-,17+/s2
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n/an/a>1.00E+5n/an/an/an/a7.44



Novartis Pharma AG



Assay Description
Human CVF-Bb complex (3 nM concentration) was incubated with compound at various concentrations for 1 h at room temperature in PBS at pH 7.4, conta...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
Kalligrein-7 Y180R (KLK7)


(Homo sapiens (Human))
BDBM203868
PNG
((S)-N2-benzhydryl-N1-(1-methyl-1H-indol-3-yl)pyrro...)
Show SMILES Cn1cc(NC(=O)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c2ccccc12 |r|
Show InChI InChI=1/C28H28N4O2/c1-31-19-23(22-15-8-9-16-24(22)31)29-28(34)32-18-10-17-25(32)27(33)30-26(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-9,11-16,19,25-26H,10,17-18H2,1H3,(H,29,34)(H,30,33)/t25-/s2
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n/an/a>1.00E+5n/an/an/an/a5.625



Novartis Pharma AG



Assay Description
Recombinant human KLK7 (5 nM concentration) was pre-incubated with inhibitor at various concentrations for 1 h at room temperature in 50 mM sodium ci...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
Kalligrein-7 Y180R (KLK7)


(Homo sapiens (Human))
BDBM171272
PNG
(1-(2-((1R,3S,5R)-3-(((R)-1-(3-Chloro-2-fluoropheny...)
Show SMILES C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccncc12)c1cccc(Cl)c1F |r|
Show InChI InChI=1/C23H22ClFN6O3/c1-11(13-3-2-4-15(24)20(13)25)28-23(34)17-8-12-7-16(12)31(17)19(32)10-30-18-9-27-6-5-14(18)21(29-30)22(26)33/h2-6,9,11-12,16-17H,7-8,10H2,1H3,(H2,26,33)(H,28,34)/t11-,12-,16-,17+/s2
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n/an/a>1.00E+5n/an/an/an/a5.625



Novartis Pharma AG



Assay Description
Recombinant human KLK7 (5 nM concentration) was pre-incubated with inhibitor at various concentrations for 1 h at room temperature in 50 mM sodium ci...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
Kalligrein-7 Y180R (KLK7)


(Homo sapiens (Human))
BDBM171350
PNG
(1-(2-((1R,3S,5R)-3-((6-Bromopyridin-2-yl)carbamoyl...)
Show SMILES NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
Show InChI InChI=1S/C21H19BrN6O3/c22-16-6-3-7-17(24-16)25-21(31)15-9-11-8-14(11)28(15)18(29)10-27-13-5-2-1-4-12(13)19(26-27)20(23)30/h1-7,11,14-15H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,14-,15+/m1/s1
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n/an/a>1.00E+5n/an/an/an/a5.625



Novartis Pharma AG



Assay Description
Recombinant human KLK7 (5 nM concentration) was pre-incubated with inhibitor at various concentrations for 1 h at room temperature in 50 mM sodium ci...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50042850
PNG
(CHEMBL3354492)
Show SMILES COc1ccc(cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NCC#N
Show InChI InChI=1S/C22H21Cl2N3O4/c1-22(2,14-9-15(23)11-16(24)10-14)20(29)17-8-13(4-5-18(17)31-3)21(30)27-12-19(28)26-7-6-25/h4-5,8-11H,7,12H2,1-3H3,(H,26,28)(H,27,30)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin B using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50042851
PNG
(CHEMBL3354499)
Show SMILES CC[C@H](C(=O)N[C@H]1CCN(CC(=O)NC\C=C\S(C)(=O)=O)C1=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1/C20H25Cl2N3O5S/c1-3-16(13-9-14(21)11-15(22)10-13)19(27)24-17-5-7-25(20(17)28)12-18(26)23-6-4-8-31(2,29)30/h4,8-11,16-17H,3,5-7,12H2,1-2H3,(H,23,26)(H,24,27)/b8-4+/t16-,17-/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin S using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50042852
PNG
(CHEMBL3354498)
Show SMILES CCN[C@H](C(=O)N[C@H](C(=O)NCC(=O)NC\C=C\S(C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1/C22H32Cl2N4O5S/c1-6-25-18(14-10-15(23)12-16(24)11-14)20(30)28-19(22(2,3)4)21(31)27-13-17(29)26-8-7-9-34(5,32)33/h7,9-12,18-19,25H,6,8,13H2,1-5H3,(H,26,29)(H,27,31)(H,28,30)/b9-7+/t18-,19+/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin S using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50042854
PNG
(CHEMBL3354497)
Show SMILES CC(C)(C)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NC\C=C\S(C)(=O)=O |r|
Show InChI InChI=1/C20H27Cl2N3O5S/c1-20(2,3)18(25-16(26)10-13-8-14(21)11-15(22)9-13)19(28)24-12-17(27)23-6-5-7-31(4,29)30/h5,7-9,11,18H,6,10,12H2,1-4H3,(H,23,27)(H,24,28)(H,25,26)/b7-5+/t18-/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin S using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50042855
PNG
(CHEMBL3354496)
Show SMILES COc1ccc(cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NC\C=C\S(C)(=O)=O
Show InChI InChI=1S/C24H26Cl2N2O6S/c1-24(2,16-11-17(25)13-18(26)12-16)22(30)19-10-15(6-7-20(19)34-3)23(31)28-14-21(29)27-8-5-9-35(4,32)33/h5-7,9-13H,8,14H2,1-4H3,(H,27,29)(H,28,31)/b9-5+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin S using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50042858
PNG
(CHEMBL3354493)
Show SMILES CN(C)CCOc1ccc(cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NCC#N
Show InChI InChI=1S/C25H28Cl2N4O4/c1-25(2,17-12-18(26)14-19(27)13-17)23(33)20-11-16(5-6-21(20)35-10-9-31(3)4)24(34)30-15-22(32)29-8-7-28/h5-6,11-14H,8-10,15H2,1-4H3,(H,29,32)(H,30,34)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin S using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50042850
PNG
(CHEMBL3354492)
Show SMILES COc1ccc(cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NCC#N
Show InChI InChI=1S/C22H21Cl2N3O4/c1-22(2,14-9-15(23)11-16(24)10-14)20(29)17-8-13(4-5-18(17)31-3)21(30)27-12-19(28)26-7-6-25/h4-5,8-11H,7,12H2,1-3H3,(H,26,28)(H,27,30)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin S using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50042851
PNG
(CHEMBL3354499)
Show SMILES CC[C@H](C(=O)N[C@H]1CCN(CC(=O)NC\C=C\S(C)(=O)=O)C1=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1/C20H25Cl2N3O5S/c1-3-16(13-9-14(21)11-15(22)10-13)19(27)24-17-5-7-25(20(17)28)12-18(26)23-6-4-8-31(2,29)30/h4,8-11,16-17H,3,5-7,12H2,1-2H3,(H,23,26)(H,24,27)/b8-4+/t16-,17-/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin L using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50042852
PNG
(CHEMBL3354498)
Show SMILES CCN[C@H](C(=O)N[C@H](C(=O)NCC(=O)NC\C=C\S(C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1/C22H32Cl2N4O5S/c1-6-25-18(14-10-15(23)12-16(24)11-14)20(30)28-19(22(2,3)4)21(31)27-13-17(29)26-8-7-9-34(5,32)33/h7,9-12,18-19,25H,6,8,13H2,1-5H3,(H,26,29)(H,27,31)(H,28,30)/b9-7+/t18-,19+/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin L using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50042854
PNG
(CHEMBL3354497)
Show SMILES CC(C)(C)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NC\C=C\S(C)(=O)=O |r|
Show InChI InChI=1/C20H27Cl2N3O5S/c1-20(2,3)18(25-16(26)10-13-8-14(21)11-15(22)9-13)19(28)24-12-17(27)23-6-5-7-31(4,29)30/h5,7-9,11,18H,6,10,12H2,1-4H3,(H,23,27)(H,24,28)(H,25,26)/b7-5+/t18-/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin L using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50042855
PNG
(CHEMBL3354496)
Show SMILES COc1ccc(cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NC\C=C\S(C)(=O)=O
Show InChI InChI=1S/C24H26Cl2N2O6S/c1-24(2,16-11-17(25)13-18(26)12-16)22(30)19-10-15(6-7-20(19)34-3)23(31)28-14-21(29)27-8-5-9-35(4,32)33/h5-7,9-13H,8,14H2,1-4H3,(H,27,29)(H,28,31)/b9-5+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin L using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50042858
PNG
(CHEMBL3354493)
Show SMILES CN(C)CCOc1ccc(cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NCC#N
Show InChI InChI=1S/C25H28Cl2N4O4/c1-25(2,17-12-18(26)14-19(27)13-17)23(33)20-11-16(5-6-21(20)35-10-9-31(3)4)24(34)30-15-22(32)29-8-7-28/h5-6,11-14H,8-10,15H2,1-4H3,(H,29,32)(H,30,34)
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n/an/a 1.00E+5n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin L using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
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