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Compile Data Set for Download or QSAR

Found 3938 hits with Last Name = 'davie' and Initial = 'rl'   
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
Plasma kallikrein


(Homo sapiens (Human))		BDBM528106
PNG
(N-{[5-methoxy-2-(1,2,3,4-tetrazol-1-yl)phenyl]meth...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)ccc1-n1cnnn1
PDB

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 0.100n/an/an/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 18...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528123
PNG
(N-{[5-chloro-2-(1,2,3,4-tetrazol-1-yl)phenyl]methy...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(Cl)ccc1-n1cnnn1
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 0.160n/an/an/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 18...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM455297
PNG
(US10730874, Compound TABLE II.2 | US11180484, Exam...)
Show SMILES COCc1nn(Cc2ccc(nc2)N2CCCC2)cc1C(=O)NCc1c(F)c(OC)ccc1-n1cnnn1
Show InChI InChI=1S/C25H28FN9O3/c1-37-15-20-19(14-34(30-20)13-17-5-8-23(27-11-17)33-9-3-4-10-33)25(36)28-12-18-21(35-16-29-31-32-35)6-7-22(38-2)24(18)26/h5-8,11,14,16H,3-4,9-10,12-13,15H2,1-2H3,(H,28,36)
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 0.170n/an/an/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 18...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528127
PNG
(US11180484, Example 79 | US11180484, Reference Exa...)
Show SMILES COCc1nn(Cc2cnc(nc2)N2CCCC2)cc1C(=O)NCc1c(F)c(OC)ccc1-n1cnnn1
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 0.230n/an/an/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 18...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528105
PNG
(N-{[2-fluoro-3-methoxy-6-(1,2,3,4-tetrazol-1-yl)ph...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)c(OC)ccc1-n1cnnn1
PDB

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 0.260n/an/an/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 18...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528131
PNG
(1-{[2-(3,3-Difluoropyrrolidin-1-yl)pyrimidin-5-yl]...)
Show SMILES COCc1nn(Cc2cnc(nc2)N2CCC(F)(F)C2)cc1C(=O)NCc1c(F)c(OC)ccc1-n1cnnn1
PDB

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 0.280n/an/an/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 18...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528119
PNG
(N-{[2-fluoro-3-methoxy-6-(1,2,3,4-tetrazol-1-yl)ph...)
Show SMILES COCc1nn(Cc2ccc(Cn3cc(C)cn3)cc2)cc1C(=O)NCc1c(F)c(OC)ccc1-n1cnnn1
PDB

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 0.300n/an/an/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 18...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528127
PNG
(US11180484, Example 79 | US11180484, Reference Exa...)
Show SMILES COCc1nn(Cc2cnc(nc2)N2CCCC2)cc1C(=O)NCc1c(F)c(OC)ccc1-n1cnnn1
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 0.380n/an/an/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 18...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528074
PNG
(N-{[2-Fluoro-6-(1,2,3,4-tetrazol-1-yl)phenyl]methy...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)cccc1-n1cnnn1
PDB

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 0.520n/an/an/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 18...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528130
PNG
(N-{[2-fluoro-3-methoxy-6-(1,2,3,4-tetrazol-1-yl)ph...)
Show SMILES COc1ccc(c(CNC(=O)c2cn(Cc3ccc(nc3)N3CCCC3)nc2C(F)(F)F)c1F)-n1cnnn1
PDB

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 0.530n/an/an/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 18...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528094
PNG
(N-[(4-methoxy-3-methylpyridin-2-yl)methyl]-3-(meth...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(OC)c1C
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 1.90n/an/an/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 18...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528129
PNG
(N-{[5-methoxy-2-(1,2,3,4-tetrazol-1-yl)phenyl]meth...)
Show SMILES COCc1nn(Cc2cnc(nc2)N2CCCC2)cc1C(=O)NCc1cc(OC)ccc1-n1cnnn1
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 2.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 18...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528133
PNG
(1-{[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]...)
Show SMILES COCc1nn(Cc2cnc(nc2)N2CCC(F)(F)C2)cc1C(=O)NCc1cc(OC)ccc1-n1cnnn1
PDB

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 2.90n/an/an/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 18...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408717
PNG
( N-[(3-fluoro-4-methoxypyridin-2-yl)methyl]-3-(met...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(OC)c1F
Show InChI InChI=1S/C26H26FN5O4/c1-35-17-22-20(26(34)29-13-21-25(27)23(36-2)10-11-28-21)16-32(30-22)15-19-8-6-18(7-9-19)14-31-12-4-3-5-24(31)33/h3-12,16H,13-15,17H2,1-2H3,(H,29,34)
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 3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00921
BindingDB Entry DOI: 10.7270/Q2HT2TBQ
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408666
PNG
(3-Amino-1-[4-(2-oxo-2H-pyridin-1-ylmethyl)-benzyl]...)
Show SMILES COc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2N)c1F
Show InChI InChI=1S/C25H24FN5O3/c1-34-21-6-4-5-19(23(21)26)13-28-25(33)20-16-31(29-24(20)27)15-18-10-8-17(9-11-18)14-30-12-3-2-7-22(30)32/h2-12,16H,13-15H2,1H3,(H2,27,29)(H,28,33)
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 6.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 18...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528077
PNG
(N-i6-chloro-2-fluoro-3-methoxybenzyl)-1 -ii2-methy...)
Show SMILES COc1ccc(Cl)c(CNC(=O)c2cn(Cc3ccc4nc(C)ccc4c3)nn2)c1F
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 139n/an/an/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 18...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528130
PNG
(N-{[2-fluoro-3-methoxy-6-(1,2,3,4-tetrazol-1-yl)ph...)
Show SMILES COc1ccc(c(CNC(=O)c2cn(Cc3ccc(nc3)N3CCCC3)nc2C(F)(F)F)c1F)-n1cnnn1
PDB

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n/an/a 0.300n/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528122
PNG
(3-amino-N-{[5-chloro-2-(1,2,3,4-tetrazol-1-yl)phen...)
Show SMILES Nc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(Cl)ccc1-n1cnnn1
PDB

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n/an/a 0.300n/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM263238
PNG
(5-amino-1-(4-pyrazol-1-ylmethyl-benzyl)-1h-pyrazol...)
Show SMILES Nc1nn(Cc2ccc(Cn3cccn3)cc2)cc1C(=O)NCc1ccc2c(N)nccc2c1
Show InChI InChI=1S/C25H24N8O/c26-23-21-7-6-19(12-20(21)8-10-28-23)13-29-25(34)22-16-33(31-24(22)27)15-18-4-2-17(3-5-18)14-32-11-1-9-30-32/h1-12,16H,13-15H2,(H2,26,28)(H2,27,31)(H,29,34)
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n/an/a 0.330n/an/an/an/an/an/a



Kalvista Pharmaceuticals Limited

US Patent


Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

US Patent US9533987 (2017)


BindingDB Entry DOI: 10.7270/Q2SX6G78
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528106
PNG
(N-{[5-methoxy-2-(1,2,3,4-tetrazol-1-yl)phenyl]meth...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)ccc1-n1cnnn1
PDB

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n/an/a 0.400n/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM50591423
PNG
(CHEMBL5189653)
Show SMILES Nc1cccc2cc(CNC(=O)c3cnn(Cc4ccc(Cn5ccccc5=O)cc4)c3)ccc12
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n/an/a 0.590n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00921
BindingDB Entry DOI: 10.7270/Q2HT2TBQ
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528108
PNG
(N-[(6-carbamoyl-2-fluoro-3-methoxyphenyl)methyl]-3...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)c(OC)ccc1C(N)=O
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528105
PNG
(N-{[2-fluoro-3-methoxy-6-(1,2,3,4-tetrazol-1-yl)ph...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)c(OC)ccc1-n1cnnn1
PDB

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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM187100
PNG
(US9670157, 114 3-Methyl-1-[4-(4-methyl-pyrazol-1-y...)
Show SMILES Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4c(C)cc(CN)cc4C)c(C)n3)cc2)c1
Show InChI InChI=1S/C27H32N6O/c1-18-12-30-32(14-18)15-22-5-7-23(8-6-22)16-33-17-26(21(4)31-33)27(34)29-13-25-19(2)9-24(11-28)10-20(25)3/h5-10,12,14,17H,11,13,15-16,28H2,1-4H3,(H,29,34)
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n/an/a 0.600n/an/an/an/an/an/a



Kalvista Pharmaceuticals Limited

US Patent


Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

US Patent US9670157 (2017)


BindingDB Entry DOI: 10.7270/Q2F769QG
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408768
PNG
(N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(me...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)c(OC)ccc1C#N
Show InChI InChI=1S/C28H26FN5O4/c1-37-18-24-23(28(36)31-14-22-21(13-30)10-11-25(38-2)27(22)29)17-34(32-24)16-20-8-6-19(7-9-20)15-33-12-4-3-5-26(33)35/h3-12,17H,14-16,18H2,1-2H3,(H,31,36)
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM187100
PNG
(US9670157, 114 3-Methyl-1-[4-(4-methyl-pyrazol-1-y...)
Show SMILES Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4c(C)cc(CN)cc4C)c(C)n3)cc2)c1
Show InChI InChI=1S/C27H32N6O/c1-18-12-30-32(14-18)15-22-5-7-23(8-6-22)16-33-17-26(21(4)31-33)27(34)29-13-25-19(2)9-24(11-28)10-20(25)3/h5-10,12,14,17H,11,13,15-16,28H2,1-4H3,(H,29,34)
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Kalvista Pharmceuticals Limited

US Patent


Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

US Patent US9834513 (2017)


BindingDB Entry DOI: 10.7270/Q2348NPS
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408768
PNG
(N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(me...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)c(OC)ccc1C#N
Show InChI InChI=1S/C28H26FN5O4/c1-37-18-24-23(28(36)31-14-22-21(13-30)10-11-25(38-2)27(22)29)17-34(32-24)16-20-8-6-19(7-9-20)15-33-12-4-3-5-26(33)35/h3-12,17H,14-16,18H2,1-2H3,(H,31,36)
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Kalvista Pharmaceuticals Limited

US Patent


Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods. Human plasma kallikrein (Protogen) was incubated at 2...

US Patent US10364238 (2019)


BindingDB Entry DOI: 10.7270/Q2J968QP
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408768
PNG
(N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(me...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)c(OC)ccc1C#N
Show InChI InChI=1S/C28H26FN5O4/c1-37-18-24-23(28(36)31-14-22-21(13-30)10-11-25(38-2)27(22)29)17-34(32-24)16-20-8-6-19(7-9-20)15-33-12-4-3-5-26(33)35/h3-12,17H,14-16,18H2,1-2H3,(H,31,36)
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Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408768
PNG
(N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(me...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)c(OC)ccc1C#N
Show InChI InChI=1S/C28H26FN5O4/c1-37-18-24-23(28(36)31-14-22-21(13-30)10-11-25(38-2)27(22)29)17-34(32-24)16-20-8-6-19(7-9-20)15-33-12-4-3-5-26(33)35/h3-12,17H,14-16,18H2,1-2H3,(H,31,36)
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Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408768
PNG
(N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(me...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)c(OC)ccc1C#N
Show InChI InChI=1S/C28H26FN5O4/c1-37-18-24-23(28(36)31-14-22-21(13-30)10-11-25(38-2)27(22)29)17-34(32-24)16-20-8-6-19(7-9-20)15-33-12-4-3-5-26(33)35/h3-12,17H,14-16,18H2,1-2H3,(H,31,36)
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KALVISTA PHARMACEUTICALS LIMITED

US Patent


Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

US Patent US11001578 (2021)


BindingDB Entry DOI: 10.7270/Q2PK0K89
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528121
PNG
(N-{[2-fluoro-6-(1,2,3,4-tetrazol-1-yl)phenyl]methy...)
Show SMILES Fc1cccc(c1CNC(=O)c1cn(Cc2ccc(Cn3ccccc3=O)cc2)nc1C(F)(F)F)-n1cnnn1
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Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM263258
PNG
(3-amino-1-[4-(4-methyl-pyrazol-1-ylmethyl)-benzyl]...)
Show SMILES Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(N)n3)cc2)c1
Show InChI InChI=1S/C26H26N8O/c1-17-11-31-33(13-17)14-18-2-4-19(5-3-18)15-34-16-23(25(28)32-34)26(35)30-12-20-6-7-22-21(10-20)8-9-29-24(22)27/h2-11,13,16H,12,14-15H2,1H3,(H2,27,29)(H2,28,32)(H,30,35)
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Kalvista Pharmaceuticals Limited

US Patent


Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

US Patent US9533987 (2017)


BindingDB Entry DOI: 10.7270/Q2SX6G78
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528123
PNG
(N-{[5-chloro-2-(1,2,3,4-tetrazol-1-yl)phenyl]methy...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(Cl)ccc1-n1cnnn1
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Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM263231
PNG
(3-cyano-1-[4-(4-methyl-pyrazol-1-ylmethyl)-benzyl]...)
Show SMILES Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(n3)C#N)cc2)c1
Show InChI InChI=1S/C27H24N8O/c1-18-12-32-34(14-18)15-19-2-4-20(5-3-19)16-35-17-24(25(11-28)33-35)27(36)31-13-21-6-7-23-22(10-21)8-9-30-26(23)29/h2-10,12,14,17H,13,15-16H2,1H3,(H2,29,30)(H,31,36)
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Kalvista Pharmaceuticals Limited

US Patent


Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

US Patent US9533987 (2017)


BindingDB Entry DOI: 10.7270/Q2SX6G78
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528132
PNG
(1-{[6-(3,3-difluoropyrrolidin-1-yl)pyridin-3-yl]me...)
Show SMILES COCc1nn(Cc2ccc(nc2)N2CCC(F)(F)C2)cc1C(=O)NCc1c(F)c(OC)ccc1-n1cnnn1
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Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM263235
PNG
(3-(3,5-dimethyl-isoxazol-4-yl)-1-[4-(4-methyl-pyra...)
Show SMILES Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(n3)-c3c(C)noc3C)cc2)c1 |(-10.81,-15.06,;-10.81,-13.52,;-12.06,-12.61,;-11.58,-11.15,;-10.04,-11.15,;-9.14,-9.9,;-7.6,-10.06,;-6.7,-8.82,;-5.17,-8.98,;-4.54,-10.38,;-3.01,-10.55,;-2.1,-9.3,;-2.58,-7.84,;-1.33,-6.93,;-1.33,-5.39,;-2.67,-4.62,;,-4.62,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;5.33,1.54,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;-.09,-7.84,;-.56,-9.3,;1.38,-7.36,;1.85,-5.89,;.95,-4.65,;3.39,-5.89,;3.87,-7.36,;2.62,-8.26,;2.62,-9.8,;-5.45,-11.63,;-6.98,-11.47,;-9.56,-12.61,)|
Show InChI InChI=1S/C31H30N8O2/c1-19-13-35-38(15-19)16-22-4-6-23(7-5-22)17-39-18-27(29(36-39)28-20(2)37-41-21(28)3)31(40)34-14-24-8-9-26-25(12-24)10-11-33-30(26)32/h4-13,15,18H,14,16-17H2,1-3H3,(H2,32,33)(H,34,40)
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Kalvista Pharmaceuticals Limited

US Patent


Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

US Patent US9533987 (2017)


BindingDB Entry DOI: 10.7270/Q2SX6G78
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528119
PNG
(N-{[2-fluoro-3-methoxy-6-(1,2,3,4-tetrazol-1-yl)ph...)
Show SMILES COCc1nn(Cc2ccc(Cn3cc(C)cn3)cc2)cc1C(=O)NCc1c(F)c(OC)ccc1-n1cnnn1
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TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM263298
PNG
(1-(4-pyrazol-1-ylmethyl-benzyl)-3-trifluoromethyl-...)
Show SMILES Nc1nccc2cc(CNC(=O)c3cn(Cc4ccc(Cn5cccn5)cc4)nc3C(F)(F)F)ccc12
Show InChI InChI=1S/C26H22F3N7O/c27-26(28,29)23-22(25(37)32-13-19-6-7-21-20(12-19)8-10-31-24(21)30)16-36(34-23)15-18-4-2-17(3-5-18)14-35-11-1-9-33-35/h1-12,16H,13-15H2,(H2,30,31)(H,32,37)
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Kalvista Pharmaceuticals Limited

US Patent


Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

US Patent US9533987 (2017)


BindingDB Entry DOI: 10.7270/Q2SX6G78
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM187097
PNG
(US9670157, 111 1-[4-(4-Methyl-pyrazol-1-ylmethyl)-...)
Show SMILES Cc1cnn(Cc2ccc(Cn3cc(cn3)C(=O)NCc3c(C)cc(CN)cc3C)cc2)c1
Show InChI InChI=1S/C26H30N6O/c1-18-11-29-31(14-18)15-21-4-6-22(7-5-21)16-32-17-24(12-30-32)26(33)28-13-25-19(2)8-23(10-27)9-20(25)3/h4-9,11-12,14,17H,10,13,15-16,27H2,1-3H3,(H,28,33)
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Kalvista Pharmaceuticals Limited

US Patent


Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

US Patent US9670157 (2017)


BindingDB Entry DOI: 10.7270/Q2F769QG
More data for this
Ligand-Target Pair
Kallikrein-1


(Homo sapiens (Human))		BDBM652573
PNG
(2-chloro-N-((4-methyl-6-(3-(trifluoromethyl)-5,6-d...)
Show SMILES Cc1cc(ncc1CNc1ccnc2[nH]c(Cl)cc12)N1CCn2c(C1)nnc2C(F)(F)F
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Citation and Details
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM187104
PNG
(US9670157, 118 1-[4-(4-Methyl-pyrazol-1-ylmethyl)-...)
Show SMILES Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4c(C)cc(CN)cc4C)c(n3)C(F)(F)F)cc2)c1
Show InChI InChI=1S/C27H29F3N6O/c1-17-11-33-35(13-17)14-20-4-6-21(7-5-20)15-36-16-24(25(34-36)27(28,29)30)26(37)32-12-23-18(2)8-22(10-31)9-19(23)3/h4-9,11,13,16H,10,12,14-15,31H2,1-3H3,(H,32,37)
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Kalvista Pharmaceuticals Limited

US Patent


Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

US Patent US9670157 (2017)


BindingDB Entry DOI: 10.7270/Q2F769QG
More data for this
Ligand-Target Pair
Kallikrein-1


(Homo sapiens (Human))		BDBM652569
PNG
(N5-((4-ethyl-6-(3-(trifluoromethyl)-5,6-dihydro-[1...)
Show SMILES CCc1cc(ncc1CNc1cccc2c(N)nccc12)N1CCn2c(C1)nnc2C(F)(F)F
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Citation and Details
More data for this
Ligand-Target Pair
Kallikrein-1


(Homo sapiens (Human))		BDBM652566
PNG
((S*)-N5-((4-methyl-6-(8-methyl-3-(trifluoromethyl)...)
Show SMILES C[C@@H]1N(CCn2c1nnc2C(F)(F)F)c1cc(C)c(CNc2cccc3c(N)nccc23)cn1
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Citation and Details
More data for this
Ligand-Target Pair
Kallikrein-1


(Homo sapiens (Human))		BDBM652564
PNG
(N5-((4-methyl-6-(8-methyl-3-(trifluoromethyl)-5,6-...)
Show SMILES CC1N(CCn2c1nnc2C(F)(F)F)c1cc(C)c(CNc2cccc3c(N)nccc23)cn1
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More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM652548
PNG
(N5-((4-methyl-6-(3-(trifluoromethyl)-5,6-dihydro-[...)
Show SMILES Cc1cc(ncc1CNc1cccc2c(N)nccc12)N1CCn2c(C1)nnc2C(F)(F)F
PDB
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Citation and Details
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM652462
PNG
(5-N-[(2-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-7-ylmet...)
Show SMILES Nc1nccc2c(NCc3cnc(OCC4CCn5ccnc5C4)nc3)cccc12
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More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM652744
PNG
(8-methyl-N-((2-((1-methylpiperidin-4-yl)methoxy)py...)
Show SMILES CN1CCC(COc2cc(CNc3cc(C)c4cnccc4c3)ccn2)CC1
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Kallikrein-1


(Homo sapiens (Human))		BDBM652764
PNG
(N5-((3-methyl-5-(3-(trifluoromethyl)-5,6-dihydro-[...)
Show SMILES Cc1cc(cnc1CNc1cccc2c(N)nccc12)N1CCn2c(C1)nnc2C(F)(F)F
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Citation and Details
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408768
PNG
(N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(me...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)c(OC)ccc1C#N
Show InChI InChI=1S/C28H26FN5O4/c1-37-18-24-23(28(36)31-14-22-21(13-30)10-11-25(38-2)27(22)29)17-34(32-24)16-20-8-6-19(7-9-20)15-33-12-4-3-5-26(33)35/h3-12,17H,14-16,18H2,1-2H3,(H,31,36)
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00921
BindingDB Entry DOI: 10.7270/Q2HT2TBQ
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM652716
PNG
((R*)-N5-((2-((5,6,7,8-tetrahydroimidazo[1,2-a]pyri...)
Show SMILES Nc1nccc2c(NCc3ccnc(OC[C@@H]4CCn5ccnc5C4)c3)cccc12
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More data for this
Ligand-Target Pair
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