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PubMed code 10425106

Compile data set for download or QSAR
Found 12 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Plasminogen


(Homo sapiens (Human))
BDBM50079381
PNG
((R)-2-Amino-3-methyl-pentanoic acid {(S)-1-[(6-ami...)
Show SMILES CC[C@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCCCN)C1CSCCC1=O
Show InChI InChI=1S/C26H42N4O3S/c1-3-19(2)24(28)25(32)29-21(17-20-11-7-6-8-12-20)26(33)30(15-10-5-4-9-14-27)22-18-34-16-13-23(22)31/h6-8,11-12,19,21-22,24H,3-5,9-10,13-18,27-28H2,1-2H3,(H,29,32)/t19?,21-,22?,24+/m0/s1
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5.00E+4n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against plasmin


J Med Chem 42: 2969-76 (1999)


Article DOI: 10.1021/jm990110k
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50079381
PNG
((R)-2-Amino-3-methyl-pentanoic acid {(S)-1-[(6-ami...)
Show SMILES CC[C@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCCCN)C1CSCCC1=O
Show InChI InChI=1S/C26H42N4O3S/c1-3-19(2)24(28)25(32)29-21(17-20-11-7-6-8-12-20)26(33)30(15-10-5-4-9-14-27)22-18-34-16-13-23(22)31/h6-8,11-12,19,21-22,24H,3-5,9-10,13-18,27-28H2,1-2H3,(H,29,32)/t19?,21-,22?,24+/m0/s1
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1.30E+5n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against plasmin


J Med Chem 42: 2969-76 (1999)


Article DOI: 10.1021/jm990110k
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50079380
PNG
(3-[Bis-(6-amino-hexyl)-amino]-tetrahydro-thiopyran...)
Show SMILES NCCCCCCN(CCCCCCN)C1CSCCC1=O
Show InChI InChI=1S/C17H35N3OS/c18-10-5-1-3-7-12-20(13-8-4-2-6-11-19)16-15-22-14-9-17(16)21/h16H,1-15,18-19H2
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4.00E+5n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against plasmin


J Med Chem 42: 2969-76 (1999)


Article DOI: 10.1021/jm990110k
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50079383
PNG
((R)-2-Amino-3-methyl-pentanoic acid {(S)-1-[(6-ami...)
Show SMILES CCC(C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCCCN)C1CCCCC1
Show InChI InChI=1S/C27H46N4O2/c1-3-21(2)25(29)26(32)30-24(20-22-14-8-6-9-15-22)27(33)31(19-13-5-4-12-18-28)23-16-10-7-11-17-23/h6,8-9,14-15,21,23-25H,3-5,7,10-13,16-20,28-29H2,1-2H3,(H,30,32)/t21?,24-,25+/m0/s1
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5.20E+5n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against plasmin


J Med Chem 42: 2969-76 (1999)


Article DOI: 10.1021/jm990110k
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50079381
PNG
((R)-2-Amino-3-methyl-pentanoic acid {(S)-1-[(6-ami...)
Show SMILES CC[C@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCCCN)C1CSCCC1=O
Show InChI InChI=1S/C26H42N4O3S/c1-3-19(2)24(28)25(32)29-21(17-20-11-7-6-8-12-20)26(33)30(15-10-5-4-9-14-27)22-18-34-16-13-23(22)31/h6-8,11-12,19,21-22,24H,3-5,9-10,13-18,27-28H2,1-2H3,(H,29,32)/t19?,21-,22?,24+/m0/s1
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6.30E+5n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against kallikrein


J Med Chem 42: 2969-76 (1999)


Article DOI: 10.1021/jm990110k
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079381
PNG
((R)-2-Amino-3-methyl-pentanoic acid {(S)-1-[(6-ami...)
Show SMILES CC[C@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCCCN)C1CSCCC1=O
Show InChI InChI=1S/C26H42N4O3S/c1-3-19(2)24(28)25(32)29-21(17-20-11-7-6-8-12-20)26(33)30(15-10-5-4-9-14-27)22-18-34-16-13-23(22)31/h6-8,11-12,19,21-22,24H,3-5,9-10,13-18,27-28H2,1-2H3,(H,29,32)/t19?,21-,22?,24+/m0/s1
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7.20E+5n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against thrombin


J Med Chem 42: 2969-76 (1999)


Article DOI: 10.1021/jm990110k
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50079380
PNG
(3-[Bis-(6-amino-hexyl)-amino]-tetrahydro-thiopyran...)
Show SMILES NCCCCCCN(CCCCCCN)C1CSCCC1=O
Show InChI InChI=1S/C17H35N3OS/c18-10-5-1-3-7-12-20(13-8-4-2-6-11-19)16-15-22-14-9-17(16)21/h16H,1-15,18-19H2
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1.40E+6n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against trypsin


J Med Chem 42: 2969-76 (1999)


Article DOI: 10.1021/jm990110k
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50079381
PNG
((R)-2-Amino-3-methyl-pentanoic acid {(S)-1-[(6-ami...)
Show SMILES CC[C@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCCCN)C1CSCCC1=O
Show InChI InChI=1S/C26H42N4O3S/c1-3-19(2)24(28)25(32)29-21(17-20-11-7-6-8-12-20)26(33)30(15-10-5-4-9-14-27)22-18-34-16-13-23(22)31/h6-8,11-12,19,21-22,24H,3-5,9-10,13-18,27-28H2,1-2H3,(H,29,32)/t19?,21-,22?,24+/m0/s1
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1.70E+6n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against trypsin


J Med Chem 42: 2969-76 (1999)


Article DOI: 10.1021/jm990110k
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079380
PNG
(3-[Bis-(6-amino-hexyl)-amino]-tetrahydro-thiopyran...)
Show SMILES NCCCCCCN(CCCCCCN)C1CSCCC1=O
Show InChI InChI=1S/C17H35N3OS/c18-10-5-1-3-7-12-20(13-8-4-2-6-11-19)16-15-22-14-9-17(16)21/h16H,1-15,18-19H2
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>1.00E+7n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against thrombin


J Med Chem 42: 2969-76 (1999)


Article DOI: 10.1021/jm990110k
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50079380
PNG
(3-[Bis-(6-amino-hexyl)-amino]-tetrahydro-thiopyran...)
Show SMILES NCCCCCCN(CCCCCCN)C1CSCCC1=O
Show InChI InChI=1S/C17H35N3OS/c18-10-5-1-3-7-12-20(13-8-4-2-6-11-19)16-15-22-14-9-17(16)21/h16H,1-15,18-19H2
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>1.00E+7n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against kallikrein


J Med Chem 42: 2969-76 (1999)


Article DOI: 10.1021/jm990110k
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50079382
PNG
((R)-2-Amino-3-methyl-pentanoic acid [(S)-1-(4-oxo-...)
Show SMILES CC[C@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CSCCC1=O
Show InChI InChI=1S/C20H29N3O3S/c1-3-13(2)18(21)20(26)22-15(11-14-7-5-4-6-8-14)19(25)23-16-12-27-10-9-17(16)24/h4-8,13,15-16,18H,3,9-12,21H2,1-2H3,(H,22,26)(H,23,25)/t13?,15-,16?,18+/m0/s1
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1.60E+7n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against plasmin


J Med Chem 42: 2969-76 (1999)


Article DOI: 10.1021/jm990110k
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50079382
PNG
((R)-2-Amino-3-methyl-pentanoic acid [(S)-1-(4-oxo-...)
Show SMILES CC[C@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CSCCC1=O
Show InChI InChI=1S/C20H29N3O3S/c1-3-13(2)18(21)20(26)22-15(11-14-7-5-4-6-8-14)19(25)23-16-12-27-10-9-17(16)24/h4-8,13,15-16,18H,3,9-12,21H2,1-2H3,(H,22,26)(H,23,25)/t13?,15-,16?,18+/m0/s1
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1.60E+7n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against plasmin


J Med Chem 42: 2969-76 (1999)


Article DOI: 10.1021/jm990110k
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%