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Compile Data Set for Download or QSAR

Found 968 hits with Last Name = 'evans' and Initial = 'dm'   
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
Caspase-1


(Homo sapiens (Human))
BDBM50068972
PNG
((S)-3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C33H34N4O6/c1-2-28(32(42)36-27(20-30(39)40)29(38)21-34-17-16-22-9-4-3-5-10-22)37-18-8-13-26(33(37)43)35-31(41)25-15-14-23-11-6-7-12-24(23)19-25/h3-15,18-19,27-28,34H,2,16-17,20-21H2,1H3,(H,35,41)(H,36,42)(H,39,40)/t27-,28?/m0/s1
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0.370n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068954
PNG
((S)-5-Butylamino-3-(2-{3-[(naphthalene-2-carbonyl)...)
Show SMILES CCCCNCC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C29H34N4O6/c1-3-5-14-30-18-25(34)23(17-26(35)36)32-28(38)24(4-2)33-15-8-11-22(29(33)39)31-27(37)21-13-12-19-9-6-7-10-20(19)16-21/h6-13,15-16,23-24,30H,3-5,14,17-18H2,1-2H3,(H,31,37)(H,32,38)(H,35,36)/t23-,24?/m0/s1
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0.760n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068949
PNG
((S)-5-Hexylamino-3-(2-{3-[(naphthalene-2-carbonyl)...)
Show SMILES CCCCCCNCC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C31H38N4O6/c1-3-5-6-9-16-32-20-27(36)25(19-28(37)38)34-30(40)26(4-2)35-17-10-13-24(31(35)41)33-29(39)23-15-14-21-11-7-8-12-22(21)18-23/h7-8,10-15,17-18,25-26,32H,3-6,9,16,19-20H2,1-2H3,(H,33,39)(H,34,40)(H,37,38)/t25-,26?/m0/s1
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0.850n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068950
PNG
((S)-3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCCCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C34H36N4O6/c1-2-29(33(43)37-28(21-31(40)41)30(39)22-35-18-8-12-23-10-4-3-5-11-23)38-19-9-15-27(34(38)44)36-32(42)26-17-16-24-13-6-7-14-25(24)20-26/h3-7,9-11,13-17,19-20,28-29,35H,2,8,12,18,21-22H2,1H3,(H,36,42)(H,37,43)(H,40,41)/t28-,29?/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068945
PNG
((S)-5-(Hexyl-methyl-amino)-3-(2-{3-[(naphthalene-2...)
Show SMILES CCCCCCN(C)CC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C32H40N4O6/c1-4-6-7-10-17-35(3)21-28(37)26(20-29(38)39)34-31(41)27(5-2)36-18-11-14-25(32(36)42)33-30(40)24-16-15-22-12-8-9-13-23(22)19-24/h8-9,11-16,18-19,26-27H,4-7,10,17,20-21H2,1-3H3,(H,33,40)(H,34,41)(H,38,39)/t26-,27?/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068953
PNG
((S)-5-(Butyl-ethyl-amino)-3-(2-{3-[(naphthalene-2-...)
Show SMILES CCCCN(CC)CC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C31H38N4O6/c1-4-7-16-34(6-3)20-27(36)25(19-28(37)38)33-30(40)26(5-2)35-17-10-13-24(31(35)41)32-29(39)23-15-14-21-11-8-9-12-22(21)18-23/h8-15,17-18,25-26H,4-7,16,19-20H2,1-3H3,(H,32,39)(H,33,40)(H,37,38)/t25-,26?/m0/s1
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2.30n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068951
PNG
((S)-5-Dihexylamino-3-(2-{3-[(naphthalene-2-carbony...)
Show SMILES CCCCCCN(CCCCCC)CC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C37H50N4O6/c1-4-7-9-13-21-40(22-14-10-8-5-2)26-33(42)31(25-34(43)44)39-36(46)32(6-3)41-23-15-18-30(37(41)47)38-35(45)29-20-19-27-16-11-12-17-28(27)24-29/h11-12,15-20,23-24,31-32H,4-10,13-14,21-22,25-26H2,1-3H3,(H,38,45)(H,39,46)(H,43,44)/t31-,32?/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068962
PNG
((S)-5-(Butyl-methyl-amino)-3-(2-{3-[(naphthalene-2...)
Show SMILES CCCCN(C)CC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C30H36N4O6/c1-4-6-15-33(3)19-26(35)24(18-27(36)37)32-29(39)25(5-2)34-16-9-12-23(30(34)40)31-28(38)22-14-13-20-10-7-8-11-21(20)17-22/h7-14,16-17,24-25H,4-6,15,18-19H2,1-3H3,(H,31,38)(H,32,39)(H,36,37)/t24-,25?/m0/s1
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3.10n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068957
PNG
((S)-5-Benzylamino-3-(2-{3-[(naphthalene-2-carbonyl...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C32H32N4O6/c1-2-27(31(41)35-26(18-29(38)39)28(37)20-33-19-21-9-4-3-5-10-21)36-16-8-13-25(32(36)42)34-30(40)24-15-14-22-11-6-7-12-23(22)17-24/h3-17,26-27,33H,2,18-20H2,1H3,(H,34,40)(H,35,41)(H,38,39)/t26-,27?/m0/s1
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3.10n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068967
PNG
(3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo-2H-...)
Show SMILES CCC(C(=O)NC(CC(O)=O)C(=O)CN1CCCCC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C30H34N4O6/c1-2-25(29(39)32-24(18-27(36)37)26(35)19-33-14-6-3-7-15-33)34-16-8-11-23(30(34)40)31-28(38)22-13-12-20-9-4-5-10-21(20)17-22/h4-5,8-13,16-17,24-25H,2-3,6-7,14-15,18-19H2,1H3,(H,31,38)(H,32,39)(H,36,37)
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4n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068966
PNG
((S)-5-(Methyl-phenethyl-amino)-3-(2-{3-[(naphthale...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CN(C)CCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C34H36N4O6/c1-3-29(33(43)36-28(21-31(40)41)30(39)22-37(2)19-17-23-10-5-4-6-11-23)38-18-9-14-27(34(38)44)35-32(42)26-16-15-24-12-7-8-13-25(24)20-26/h4-16,18,20,28-29H,3,17,19,21-22H2,1-2H3,(H,35,42)(H,36,43)(H,40,41)/t28-,29?/m0/s1
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4.80n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068965
PNG
(3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo-2H-...)
Show SMILES CCC(C(=O)NC(CC(O)=O)C(=O)CN1CCCC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C29H32N4O6/c1-2-24(28(38)31-23(17-26(35)36)25(34)18-32-13-5-6-14-32)33-15-7-10-22(29(33)39)30-27(37)21-12-11-19-8-3-4-9-20(19)16-21/h3-4,7-12,15-16,23-24H,2,5-6,13-14,17-18H2,1H3,(H,30,37)(H,31,38)(H,35,36)
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7.30n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068952
PNG
(1-[4-Carboxy-3-(2-{3-[(naphthalene-2-carbonyl)-ami...)
Show SMILES CCOC(=O)C1CCN(CC(=O)C(CC(O)=O)NC(=O)C(CC)n2cccc(NC(=O)c3ccc4ccccc4c3)c2=O)CC1
Show InChI InChI=1S/C33H38N4O8/c1-3-27(31(42)35-26(19-29(39)40)28(38)20-36-16-13-22(14-17-36)33(44)45-4-2)37-15-7-10-25(32(37)43)34-30(41)24-12-11-21-8-5-6-9-23(21)18-24/h5-12,15,18,22,26-27H,3-4,13-14,16-17,19-20H2,1-2H3,(H,34,41)(H,35,42)(H,39,40)
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8n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068955
PNG
(3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo-2H-...)
Show SMILES CCC(C(=O)NC(CC(O)=O)C(=O)CN1CCSCC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C29H32N4O6S/c1-2-24(28(38)31-23(17-26(35)36)25(34)18-32-12-14-40-15-13-32)33-11-5-8-22(29(33)39)30-27(37)21-10-9-19-6-3-4-7-20(19)16-21/h3-11,16,23-24H,2,12-15,17-18H2,1H3,(H,30,37)(H,31,38)(H,35,36)
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11n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068971
PNG
(5-(4-Carbamoyl-piperidin-1-yl)-3-(2-{3-[(naphthale...)
Show SMILES CCC(C(=O)NC(CC(O)=O)C(=O)CN1CCC(CC1)C(N)=O)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C31H35N5O7/c1-2-25(30(42)34-24(17-27(38)39)26(37)18-35-14-11-20(12-15-35)28(32)40)36-13-5-8-23(31(36)43)33-29(41)22-10-9-19-6-3-4-7-21(19)16-22/h3-10,13,16,20,24-25H,2,11-12,14-15,17-18H2,1H3,(H2,32,40)(H,33,41)(H,34,42)(H,38,39)
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12n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068970
PNG
((S)-5-Dimethylamino-3-(2-{3-[(naphthalene-2-carbon...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CN(C)C)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C27H30N4O6/c1-4-22(26(36)29-21(15-24(33)34)23(32)16-30(2)3)31-13-7-10-20(27(31)37)28-25(35)19-12-11-17-8-5-6-9-18(17)14-19/h5-14,21-22H,4,15-16H2,1-3H3,(H,28,35)(H,29,36)(H,33,34)/t21-,22?/m0/s1
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23n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068969
PNG
((S)-5-((R)-1-Carbamoyl-2-phenyl-ethylamino)-3-(2-{...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CN[C@H](Cc1ccccc1)C(N)=O)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C34H35N5O7/c1-2-28(39-16-8-13-25(34(39)46)37-32(44)24-15-14-22-11-6-7-12-23(22)18-24)33(45)38-26(19-30(41)42)29(40)20-36-27(31(35)43)17-21-9-4-3-5-10-21/h3-16,18,26-28,36H,2,17,19-20H2,1H3,(H2,35,43)(H,37,44)(H,38,45)(H,41,42)/t26-,27+,28?/m0/s1
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25n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068973
PNG
(5-Hexanoylamino-3-(2-{3-[(naphthalene-2-carbonyl)-...)
Show SMILES CCCCCC(=O)NCC(=O)C(CC(O)=O)NC(=O)C(CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C31H36N4O7/c1-3-5-6-13-27(37)32-19-26(36)24(18-28(38)39)34-30(41)25(4-2)35-16-9-12-23(31(35)42)33-29(40)22-15-14-20-10-7-8-11-21(20)17-22/h7-12,14-17,24-25H,3-6,13,18-19H2,1-2H3,(H,32,37)(H,33,40)(H,34,41)(H,38,39)
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34n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068947
PNG
((S)-5-[(3-Carbamoyl-propyl)-methyl-amino]-3-(2-{3-...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CN(C)CCCC(N)=O)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C30H35N5O7/c1-3-24(29(41)33-23(17-27(38)39)25(36)18-34(2)14-7-11-26(31)37)35-15-6-10-22(30(35)42)32-28(40)21-13-12-19-8-4-5-9-20(19)16-21/h4-6,8-10,12-13,15-16,23-24H,3,7,11,14,17-18H2,1-2H3,(H2,31,37)(H,32,40)(H,33,41)(H,38,39)/t23-,24?/m0/s1
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37n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068944
PNG
(5-Morpholin-4-yl-3-(2-{3-[(naphthalene-2-carbonyl)...)
Show SMILES CCC(C(=O)NC(CC(O)=O)C(=O)CN1CCOCC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C29H32N4O7/c1-2-24(28(38)31-23(17-26(35)36)25(34)18-32-12-14-40-15-13-32)33-11-5-8-22(29(33)39)30-27(37)21-10-9-19-6-3-4-7-20(19)16-21/h3-11,16,23-24H,2,12-15,17-18H2,1H3,(H,30,37)(H,31,38)(H,35,36)
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45n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068946
PNG
((S)-5-(Benzyl-methyl-amino)-3-(2-{3-[(naphthalene-...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CN(C)Cc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C33H34N4O6/c1-3-28(32(42)35-27(19-30(39)40)29(38)21-36(2)20-22-10-5-4-6-11-22)37-17-9-14-26(33(37)43)34-31(41)25-16-15-23-12-7-8-13-24(23)18-25/h4-18,27-28H,3,19-21H2,1-2H3,(H,34,41)(H,35,42)(H,39,40)/t27-,28?/m0/s1
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58n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068968
PNG
(5-Benzoylamino-3-(2-{3-[(naphthalene-2-carbonyl)-a...)
Show SMILES CCC(C(=O)NC(CC(O)=O)C(=O)CNC(=O)c1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C32H30N4O7/c1-2-26(31(42)35-25(18-28(38)39)27(37)19-33-29(40)21-10-4-3-5-11-21)36-16-8-13-24(32(36)43)34-30(41)23-15-14-20-9-6-7-12-22(20)17-23/h3-17,25-26H,2,18-19H2,1H3,(H,33,40)(H,34,41)(H,35,42)(H,38,39)
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58n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068958
PNG
(5-(4-Methyl-piperazin-1-yl)-3-(2-{3-[(naphthalene-...)
Show SMILES CCC(C(=O)NC(CC(O)=O)C(=O)CN1CCN(C)CC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C30H35N5O6/c1-3-25(29(40)32-24(18-27(37)38)26(36)19-34-15-13-33(2)14-16-34)35-12-6-9-23(30(35)41)31-28(39)22-11-10-20-7-4-5-8-21(20)17-22/h4-12,17,24-25H,3,13-16,18-19H2,1-2H3,(H,31,39)(H,32,40)(H,37,38)
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63n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068960
PNG
((S)-5-((S)-1-Carbamoyl-2-phenyl-ethylamino)-3-(2-{...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CN[C@@H](Cc1ccccc1)C(N)=O)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C34H35N5O7/c1-2-28(39-16-8-13-25(34(39)46)37-32(44)24-15-14-22-11-6-7-12-23(22)18-24)33(45)38-26(19-30(41)42)29(40)20-36-27(31(35)43)17-21-9-4-3-5-10-21/h3-16,18,26-28,36H,2,17,19-20H2,1H3,(H2,35,43)(H,37,44)(H,38,45)(H,41,42)/t26-,27-,28?/m0/s1
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78n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068948
PNG
(5-Butyrylamino-3-(2-{3-[(naphthalene-2-carbonyl)-a...)
Show SMILES CCCC(=O)NCC(=O)C(CC(O)=O)NC(=O)C(CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C29H32N4O7/c1-3-8-25(35)30-17-24(34)22(16-26(36)37)32-28(39)23(4-2)33-14-7-11-21(29(33)40)31-27(38)20-13-12-18-9-5-6-10-19(18)15-20/h5-7,9-15,22-23H,3-4,8,16-17H2,1-2H3,(H,30,35)(H,31,38)(H,32,39)(H,36,37)
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81n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068963
PNG
(5-Acetylamino-3-(2-{3-[(naphthalene-2-carbonyl)-am...)
Show SMILES CCC(C(=O)NC(CC(O)=O)C(=O)CNC(C)=O)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C27H28N4O7/c1-3-22(26(37)30-21(14-24(34)35)23(33)15-28-16(2)32)31-12-6-9-20(27(31)38)29-25(36)19-11-10-17-7-4-5-8-18(17)13-19/h4-13,21-22H,3,14-15H2,1-2H3,(H,28,32)(H,29,36)(H,30,37)(H,34,35)
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117n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068959
PNG
((S)-5-[((S)-1-Carbamoyl-2-phenyl-ethyl)-methyl-ami...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CN(C)[C@@H](Cc1ccccc1)C(N)=O)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C35H37N5O7/c1-3-28(40-17-9-14-26(35(40)47)37-33(45)25-16-15-23-12-7-8-13-24(23)19-25)34(46)38-27(20-31(42)43)30(41)21-39(2)29(32(36)44)18-22-10-5-4-6-11-22/h4-17,19,27-29H,3,18,20-21H2,1-2H3,(H2,36,44)(H,37,45)(H,38,46)(H,42,43)/t27-,28?,29-/m0/s1
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255n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068961
PNG
(3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo-2H-...)
Show SMILES CCC(C(=O)NC(CC(O)=O)C(=O)Cn1ccc(=O)cc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C30H28N4O7/c1-2-25(29(40)32-24(17-27(37)38)26(36)18-33-14-11-22(35)12-15-33)34-13-5-8-23(30(34)41)31-28(39)21-10-9-19-6-3-4-7-20(19)16-21/h3-16,24-25H,2,17-18H2,1H3,(H,31,39)(H,32,40)(H,37,38)
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395n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068964
PNG
(3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo-2H-...)
Show SMILES CCC(C(=O)NC(CC(O)=O)C(=O)CN1CCNCC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C29H33N5O6/c1-2-24(28(39)32-23(17-26(36)37)25(35)18-33-14-11-30-12-15-33)34-13-5-8-22(29(34)40)31-27(38)21-10-9-19-6-3-4-7-20(19)16-21/h3-10,13,16,23-24,30H,2,11-12,14-15,17-18H2,1H3,(H,31,38)(H,32,39)(H,36,37)
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410n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068956
PNG
(3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo-2H-...)
Show SMILES CCC(C(=O)NC(CC(O)=O)C(=O)Cn1ccccc1=O)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C30H28N4O7/c1-2-24(29(40)32-23(17-27(37)38)25(35)18-33-14-6-5-11-26(33)36)34-15-7-10-22(30(34)41)31-28(39)21-13-12-19-8-3-4-9-20(19)16-21/h3-16,23-24H,2,17-18H2,1H3,(H,31,39)(H,32,40)(H,37,38)
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1.65E+3n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
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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US Patent
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)

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))
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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n/an/a 0.670n/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)

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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n/an/a 0.740n/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)

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
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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n/an/a 0.890n/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)

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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n/an/a 0.920n/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)

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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n/an/a 1n/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))
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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n/an/a 1n/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))
BDBM263229
PNG
(3-hydroxymethyl-1-[4-(4-methyl-pyrazol-1-ylmethyl)...)
Show SMILES Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(CO)n3)cc2)c1
Show InChI InChI=1S/C27H27N7O2/c1-18-11-31-33(13-18)14-19-2-4-20(5-3-19)15-34-16-24(25(17-35)32-34)27(36)30-12-21-6-7-23-22(10-21)8-9-29-26(23)28/h2-11,13,16,35H,12,14-15,17H2,1H3,(H2,28,29)(H,30,36)
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n/an/a 1.17n/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)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM263259
PNG
(3-methoxymethyl-1-[4-(4-methyl-pyrazol-1-ylmethyl)...)
Show SMILES COCc1nn(Cc2ccc(Cn3cc(C)cn3)cc2)cc1C(=O)NCc1ccc2c(N)nccc2c1
Show InChI InChI=1S/C28H29N7O2/c1-19-12-32-34(14-19)15-20-3-5-21(6-4-20)16-35-17-25(26(33-35)18-37-2)28(36)31-13-22-7-8-24-23(11-22)9-10-30-27(24)29/h3-12,14,17H,13,15-16,18H2,1-2H3,(H2,29,30)(H,31,36)
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n/an/a 1.27n/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)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM263261
PNG
(3-difluoromethyl-1-[4-(4-methyl-pyrazol-1-ylmethyl...)
Show SMILES Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(n3)C(F)F)cc2)c1
Show InChI InChI=1S/C27H25F2N7O/c1-17-11-33-35(13-17)14-18-2-4-19(5-3-18)15-36-16-23(24(34-36)25(28)29)27(37)32-12-20-6-7-22-21(10-20)8-9-31-26(22)30/h2-11,13,16,25H,12,14-15H2,1H3,(H2,30,31)(H,32,37)
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n/an/a 1.68n/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)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM263221
PNG
(3-methyl-1-[4-(4-methyl-pyrazol-1-ylmethyl)-benzyl...)
Show SMILES Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(C)n3)cc2)c1
Show InChI InChI=1S/C27H27N7O/c1-18-12-31-33(14-18)15-20-3-5-21(6-4-20)16-34-17-25(19(2)32-34)27(35)30-13-22-7-8-24-23(11-22)9-10-29-26(24)28/h3-12,14,17H,13,15-16H2,1-2H3,(H2,28,29)(H,30,35)
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n/an/a 1.89n/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)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM187092
PNG
(US9670157, 106 1-[4-(4-Methyl-pyrazol-1-ylmethyl)-...)
Show SMILES Cc1cnn(Cc2ccc(Cn3cc(cn3)C(=O)NCc3ccc(CN)cc3C)cc2)c1
Show InChI InChI=1S/C25H28N6O/c1-18-11-28-30(14-18)15-20-3-5-21(6-4-20)16-31-17-24(13-29-31)25(32)27-12-23-8-7-22(10-26)9-19(23)2/h3-9,11,13-14,17H,10,12,15-16,26H2,1-2H3,(H,27,32)
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n/an/a 2n/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))
BDBM263248
PNG
(1-[4-(4-methyl-pyrazol-1-ylmethyl)-benzyl]-1h-pyra...)
Show SMILES Cc1cnn(Cc2ccc(Cn3cc(cn3)C(=O)NCc3ccc4c(N)nccc4c3)cc2)c1
Show InChI InChI=1S/C26H25N7O/c1-18-11-30-32(14-18)15-19-2-4-20(5-3-19)16-33-17-23(13-31-33)26(34)29-12-21-6-7-24-22(10-21)8-9-28-25(24)27/h2-11,13-14,17H,12,15-16H2,1H3,(H2,27,28)(H,29,34)
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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)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM187110
PNG
(US9670157, 124 3-Methyl-1-(2-methyl-quinolin-6-ylm...)
Show SMILES Cc1nn(Cc2ccc3nc(C)ccc3c2)cc1C(=O)NCc1c(C)cc(CN)cc1C
Show InChI InChI=1S/C26H29N5O/c1-16-9-21(12-27)10-17(2)23(16)13-28-26(32)24-15-31(30-19(24)4)14-20-6-8-25-22(11-20)7-5-18(3)29-25/h5-11,15H,12-14,27H2,1-4H3,(H,28,32)
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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
Plasma kallikrein


(Homo sapiens (Human))
BDBM187099
PNG
(US9670157, 113 1-[4-(4-Methyl-pyrazol-1-ylmethyl)-...)
Show SMILES Cc1cnn(Cc2ccc(Cn3cc(nn3)C(=O)NCc3c(C)cc(CN)cc3C)cc2)c1
Show InChI InChI=1S/C25H29N7O/c1-17-11-28-31(13-17)14-20-4-6-21(7-5-20)15-32-16-24(29-30-32)25(33)27-12-23-18(2)8-22(10-26)9-19(23)3/h4-9,11,13,16H,10,12,14-15,26H2,1-3H3,(H,27,33)
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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
Plasma kallikrein


(Homo sapiens (Human))
BDBM187098
PNG
(US9670157, 112 1-[4-(4-Methyl-pyrazol-1-ylmethyl)-...)
Show SMILES Cc1cnn(Cc2ccc(Cn3cnc(c3)C(=O)NCc3c(C)cc(CN)cc3C)cc2)c1
Show InChI InChI=1S/C26H30N6O/c1-18-11-30-32(13-18)15-22-6-4-21(5-7-22)14-31-16-25(29-17-31)26(33)28-12-24-19(2)8-23(10-27)9-20(24)3/h4-9,11,13,16-17H,10,12,14-15,27H2,1-3H3,(H,28,33)
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n/an/a 2n/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))
BDBM263224
PNG
(3-isopropyl-1-[4-(4-methyl-pyrazol-1-ylmethyl)-ben...)
Show SMILES CC(C)c1nn(Cc2ccc(Cn3cc(C)cn3)cc2)cc1C(=O)NCc1ccc2c(N)nccc2c1
Show InChI InChI=1S/C29H31N7O/c1-19(2)27-26(29(37)32-14-23-8-9-25-24(12-23)10-11-31-28(25)30)18-36(34-27)17-22-6-4-21(5-7-22)16-35-15-20(3)13-33-35/h4-13,15,18-19H,14,16-17H2,1-3H3,(H2,30,31)(H,32,37)
PDB

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n/an/a 2.14n/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)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM263342
PNG
(1-[4-(2-oxo-2h-pyridin-1-ylmethyl)-benzyl]-3-trifl...)
Show SMILES FC(F)(F)c1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1n[nH]c2ccc(Cl)cc12
Show InChI InChI=1S/C26H20ClF3N6O2/c27-18-8-9-21-19(11-18)22(33-32-21)12-31-25(38)20-15-36(34-24(20)26(28,29)30)14-17-6-4-16(5-7-17)13-35-10-2-1-3-23(35)37/h1-11,15H,12-14H2,(H,31,38)(H,32,33)
PDB

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n/an/a 2.14n/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)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM263253
PNG
(1-[4-(4-methyl-pyrazol-1-ylmethyl)-benzyl]-3-trifl...)
Show SMILES Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(n3)C(F)(F)F)cc2)c1
Show InChI InChI=1S/C27H24F3N7O/c1-17-11-34-36(13-17)14-18-2-4-19(5-3-18)15-37-16-23(24(35-37)27(28,29)30)26(38)33-12-20-6-7-22-21(10-20)8-9-32-25(22)31/h2-11,13,16H,12,14-15H2,1H3,(H2,31,32)(H,33,38)
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n/an/a 2.16n/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)

More data for this
Ligand-Target Pair
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