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PubMed code 10212122

Compile data set for download or QSAR
Found 35 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
Serine protease 1


(Bos taurus (bovine))		BDBM50076227
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C30H42N8O3/c31-29(32)35-16-7-12-24(26(39)28(41)34-17-13-22-8-3-1-4-9-22)36-27(40)25-14-18-37-19-15-30(33,21-38(25)37)20-23-10-5-2-6-11-23/h1-6,8-11,24-25H,7,12-21,33H2,(H,34,41)(H,36,40)(H4,31,32,35)/t24-,25-,30+/m0/s1
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 0.0270n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against trypsin.

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50076227
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C30H42N8O3/c31-29(32)35-16-7-12-24(26(39)28(41)34-17-13-22-8-3-1-4-9-22)36-27(40)25-14-18-37-19-15-30(33,21-38(25)37)20-23-10-5-2-6-11-23/h1-6,8-11,24-25H,7,12-21,33H2,(H,34,41)(H,36,40)(H4,31,32,35)/t24-,25-,30+/m0/s1
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 0.0710n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against thrombin.

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Serine protease 1


(Bos taurus (bovine))		BDBM50076224
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C29H40N8O3/c30-28(31)33-15-7-12-23(25(38)27(40)34-19-22-10-5-2-6-11-22)35-26(39)24-13-16-36-17-14-29(32,20-37(24)36)18-21-8-3-1-4-9-21/h1-6,8-11,23-24H,7,12-20,32H2,(H,34,40)(H,35,39)(H4,30,31,33)/t23-,24-,29+/m0/s1
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 0.0730n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against trypsin.

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50076224
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C29H40N8O3/c30-28(31)33-15-7-12-23(25(38)27(40)34-19-22-10-5-2-6-11-22)35-26(39)24-13-16-36-17-14-29(32,20-37(24)36)18-21-8-3-1-4-9-21/h1-6,8-11,23-24H,7,12-20,32H2,(H,34,40)(H,35,39)(H4,30,31,33)/t23-,24-,29+/m0/s1
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 0.0730n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against thrombin.

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Serine protease 1


(Bos taurus (bovine))		BDBM50076219
PNG
((3S,6R)-6-Amino-6-benzyl-octahydro-indolizine-3-ca...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCC2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H37N7O2S/c30-28(31)33-16-6-10-22(25(37)27-35-21-9-4-5-11-24(21)39-27)34-26(38)23-13-12-20-14-15-29(32,18-36(20)23)17-19-7-2-1-3-8-19/h1-5,7-9,11,20,22-23H,6,10,12-18,32H2,(H,34,38)(H4,30,31,33)/t20?,22-,23-,29+/m0/s1
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 0.230n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against trypsin.

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50076223
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)C(=O)NCCc1ccc(Cl)cc1
Show InChI InChI=1S/C30H41ClN8O3/c31-23-10-8-21(9-11-23)12-16-35-28(42)26(40)24(7-4-15-36-29(32)33)37-27(41)25-13-17-38-18-14-30(34,20-39(25)38)19-22-5-2-1-3-6-22/h1-3,5-6,8-11,24-25H,4,7,12-20,34H2,(H,35,42)(H,37,41)(H4,32,33,36)/t24-,25-,30+/m0/s1
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 0.310n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against thrombin.

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50076225
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES COc1ccc(CCNC(=O)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCN3CC[C@@](N)(Cc4ccccc4)CN23)cc1
Show InChI InChI=1S/C31H44N8O4/c1-43-24-11-9-22(10-12-24)13-17-35-29(42)27(40)25(8-5-16-36-30(32)33)37-28(41)26-14-18-38-19-15-31(34,21-39(26)38)20-23-6-3-2-4-7-23/h2-4,6-7,9-12,25-26H,5,8,13-21,34H2,1H3,(H,35,42)(H,37,41)(H4,32,33,36)/t25-,26-,31+/m0/s1
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 0.450n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against thrombin.

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Serine protease 1


(Bos taurus (bovine))		BDBM50076222
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H36N8O2S/c29-27(30)32-14-6-10-21(24(37)26-34-20-9-4-5-11-23(20)39-26)33-25(38)22-12-15-35-16-13-28(31,18-36(22)35)17-19-7-2-1-3-8-19/h1-5,7-9,11,21-22H,6,10,12-18,31H2,(H,33,38)(H4,29,30,32)/t21-,22-,28+/m0/s1
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 0.640n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against trypsin.

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50076222
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H36N8O2S/c29-27(30)32-14-6-10-21(24(37)26-34-20-9-4-5-11-23(20)39-26)33-25(38)22-12-15-35-16-13-28(31,18-36(22)35)17-19-7-2-1-3-8-19/h1-5,7-9,11,21-22H,6,10,12-18,31H2,(H,33,38)(H4,29,30,32)/t21-,22-,28+/m0/s1
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 0.650n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against thrombin.

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50076219
PNG
((3S,6R)-6-Amino-6-benzyl-octahydro-indolizine-3-ca...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCC2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H37N7O2S/c30-28(31)33-16-6-10-22(25(37)27-35-21-9-4-5-11-24(21)39-27)34-26(38)23-13-12-20-14-15-29(32,18-36(20)23)17-19-7-2-1-3-8-19/h1-5,7-9,11,20,22-23H,6,10,12-18,32H2,(H,34,38)(H4,30,31,33)/t20?,22-,23-,29+/m0/s1
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 0.850n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against thrombin.

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50076219
PNG
((3S,6R)-6-Amino-6-benzyl-octahydro-indolizine-3-ca...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCC2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H37N7O2S/c30-28(31)33-16-6-10-22(25(37)27-35-21-9-4-5-11-24(21)39-27)34-26(38)23-13-12-20-14-15-29(32,18-36(20)23)17-19-7-2-1-3-8-19/h1-5,7-9,11,20,22-23H,6,10,12-18,32H2,(H,34,38)(H4,30,31,33)/t20?,22-,23-,29+/m0/s1
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 0.850n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against thrombin.

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50076228
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nccs1
Show InChI InChI=1S/C24H34N8O2S/c25-23(26)29-10-4-7-18(20(33)22-28-11-14-35-22)30-21(34)19-8-12-31-13-9-24(27,16-32(19)31)15-17-5-2-1-3-6-17/h1-3,5-6,11,14,18-19H,4,7-10,12-13,15-16,27H2,(H,30,34)(H4,25,26,29)/t18-,19-,24+/m0/s1
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 2.40n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against thrombin.

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))		BDBM50076221
PNG
((S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine...)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCl)CCCNC(N)=N
Show InChI InChI=1S/C20H31ClN6O2/c21-13-15(8-4-10-25-20(23)24)26-18(28)17-9-5-11-27(17)19(29)16(22)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,22H2,(H,26,28)(H4,23,24,25)/t15-,16+,17-/m0/s1
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 106n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Tissue type plasminogen activator (tissue plasminogen activator)

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))		BDBM50076220
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@@H](CCl)NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12
Show InChI InChI=1S/C21H34ClN7O/c22-14-17(7-4-10-26-20(23)24)27-19(30)18-8-11-28-12-9-21(25,15-29(18)28)13-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15,25H2,(H,27,30)(H4,23,24,26)/t17-,18-,21+/m0/s1
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 140n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against coagulation factor VIIa

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50076221
PNG
((S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine...)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCl)CCCNC(N)=N
Show InChI InChI=1S/C20H31ClN6O2/c21-13-15(8-4-10-25-20(23)24)26-18(28)17-9-5-11-27(17)19(29)16(22)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,22H2,(H,26,28)(H4,23,24,25)/t15-,16+,17-/m0/s1
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 165n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Coagulation factor Xa

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))		BDBM50076221
PNG
((S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine...)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCl)CCCNC(N)=N
Show InChI InChI=1S/C20H31ClN6O2/c21-13-15(8-4-10-25-20(23)24)26-18(28)17-9-5-11-27(17)19(29)16(22)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,22H2,(H,26,28)(H4,23,24,25)/t15-,16+,17-/m0/s1
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 200n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against coagulation factor VIIa

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50076220
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@@H](CCl)NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12
Show InChI InChI=1S/C21H34ClN7O/c22-14-17(7-4-10-26-20(23)24)27-19(30)18-8-11-28-12-9-21(25,15-29(18)28)13-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15,25H2,(H,27,30)(H4,23,24,26)/t17-,18-,21+/m0/s1
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 385n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Coagulation factor Xa

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))		BDBM50076221
PNG
((S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine...)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCl)CCCNC(N)=N
Show InChI InChI=1S/C20H31ClN6O2/c21-13-15(8-4-10-25-20(23)24)26-18(28)17-9-5-11-27(17)19(29)16(22)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,22H2,(H,26,28)(H4,23,24,25)/t15-,16+,17-/m0/s1
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 508n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Urokinase-type plasminogen activator

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))		BDBM50076220
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@@H](CCl)NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12
Show InChI InChI=1S/C21H34ClN7O/c22-14-17(7-4-10-26-20(23)24)27-19(30)18-8-11-28-12-9-21(25,15-29(18)28)13-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15,25H2,(H,27,30)(H4,23,24,26)/t17-,18-,21+/m0/s1
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 632n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Tissue type plasminogen activator

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Plasminogen


(Rattus norvegicus)		BDBM50076221
PNG
((S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine...)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCl)CCCNC(N)=N
Show InChI InChI=1S/C20H31ClN6O2/c21-13-15(8-4-10-25-20(23)24)26-18(28)17-9-5-11-27(17)19(29)16(22)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,22H2,(H,26,28)(H4,23,24,25)/t15-,16+,17-/m0/s1
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 699n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against plasmin

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))		BDBM50076220
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@@H](CCl)NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12
Show InChI InChI=1S/C21H34ClN7O/c22-14-17(7-4-10-26-20(23)24)27-19(30)18-8-11-28-12-9-21(25,15-29(18)28)13-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15,25H2,(H,27,30)(H4,23,24,26)/t17-,18-,21+/m0/s1
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 927n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Urokinase-type plasminogen activator

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Plasminogen


(Rattus norvegicus)		BDBM50076220
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@@H](CCl)NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12
Show InChI InChI=1S/C21H34ClN7O/c22-14-17(7-4-10-26-20(23)24)27-19(30)18-8-11-28-12-9-21(25,15-29(18)28)13-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15,25H2,(H,27,30)(H4,23,24,26)/t17-,18-,21+/m0/s1
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 978n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against plasmin

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50076226
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C29H40N6O3/c30-16-8-7-13-24(26(36)28(38)32-20-23-11-5-2-6-12-23)33-27(37)25-14-17-34-18-15-29(31,21-35(25)34)19-22-9-3-1-4-10-22/h1-6,9-12,24-25H,7-8,13-21,30-31H2,(H,32,38)(H,33,37)/t24-,25-,29+/m0/s1
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 2.00E+3n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against thrombin.

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50076220
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@@H](CCl)NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12
Show InChI InChI=1S/C21H34ClN7O/c22-14-17(7-4-10-26-20(23)24)27-19(30)18-8-11-28-12-9-21(25,15-29(18)28)13-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15,25H2,(H,27,30)(H4,23,24,26)/t17-,18-,21+/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against thrombin.

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50076221
PNG
((S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine...)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCl)CCCNC(N)=N
Show InChI InChI=1S/C20H31ClN6O2/c21-13-15(8-4-10-25-20(23)24)26-18(28)17-9-5-11-27(17)19(29)16(22)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,22H2,(H,26,28)(H4,23,24,25)/t15-,16+,17-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against thrombin.

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50076219
PNG
((3S,6R)-6-Amino-6-benzyl-octahydro-indolizine-3-ca...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCC2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H37N7O2S/c30-28(31)33-16-6-10-22(25(37)27-35-21-9-4-5-11-24(21)39-27)34-26(38)23-13-12-20-14-15-29(32,18-36(20)23)17-19-7-2-1-3-8-19/h1-5,7-9,11,20,22-23H,6,10,12-18,32H2,(H,34,38)(H4,30,31,33)/t20?,22-,23-,29+/m0/s1
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n/an/a 19.3n/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Coagulation factor Xa

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))		BDBM50076219
PNG
((3S,6R)-6-Amino-6-benzyl-octahydro-indolizine-3-ca...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCC2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H37N7O2S/c30-28(31)33-16-6-10-22(25(37)27-35-21-9-4-5-11-24(21)39-27)34-26(38)23-13-12-20-14-15-29(32,18-36(20)23)17-19-7-2-1-3-8-19/h1-5,7-9,11,20,22-23H,6,10,12-18,32H2,(H,34,38)(H4,30,31,33)/t20?,22-,23-,29+/m0/s1
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n/an/a 93n/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Tissue type plasminogen activator

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))		BDBM50076219
PNG
((3S,6R)-6-Amino-6-benzyl-octahydro-indolizine-3-ca...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCC2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H37N7O2S/c30-28(31)33-16-6-10-22(25(37)27-35-21-9-4-5-11-24(21)39-27)34-26(38)23-13-12-20-14-15-29(32,18-36(20)23)17-19-7-2-1-3-8-19/h1-5,7-9,11,20,22-23H,6,10,12-18,32H2,(H,34,38)(H4,30,31,33)/t20?,22-,23-,29+/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against coagulation factor VIIa

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Plasminogen


(Rattus norvegicus)		BDBM50076219
PNG
((3S,6R)-6-Amino-6-benzyl-octahydro-indolizine-3-ca...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCC2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H37N7O2S/c30-28(31)33-16-6-10-22(25(37)27-35-21-9-4-5-11-24(21)39-27)34-26(38)23-13-12-20-14-15-29(32,18-36(20)23)17-19-7-2-1-3-8-19/h1-5,7-9,11,20,22-23H,6,10,12-18,32H2,(H,34,38)(H4,30,31,33)/t20?,22-,23-,29+/m0/s1
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n/an/a 251n/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against plasmin

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50076222
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H36N8O2S/c29-27(30)32-14-6-10-21(24(37)26-34-20-9-4-5-11-23(20)39-26)33-25(38)22-12-15-35-16-13-28(31,18-36(22)35)17-19-7-2-1-3-8-19/h1-5,7-9,11,21-22H,6,10,12-18,31H2,(H,33,38)(H4,29,30,32)/t21-,22-,28+/m0/s1
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n/an/a 270n/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Coagulation factor Xa

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))		BDBM50076222
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H36N8O2S/c29-27(30)32-14-6-10-21(24(37)26-34-20-9-4-5-11-23(20)39-26)33-25(38)22-12-15-35-16-13-28(31,18-36(22)35)17-19-7-2-1-3-8-19/h1-5,7-9,11,21-22H,6,10,12-18,31H2,(H,33,38)(H4,29,30,32)/t21-,22-,28+/m0/s1
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n/an/a 270n/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against coagulation factor VIIa

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))		BDBM50076219
PNG
((3S,6R)-6-Amino-6-benzyl-octahydro-indolizine-3-ca...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCC2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H37N7O2S/c30-28(31)33-16-6-10-22(25(37)27-35-21-9-4-5-11-24(21)39-27)34-26(38)23-13-12-20-14-15-29(32,18-36(20)23)17-19-7-2-1-3-8-19/h1-5,7-9,11,20,22-23H,6,10,12-18,32H2,(H,34,38)(H4,30,31,33)/t20?,22-,23-,29+/m0/s1
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n/an/a 335n/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Urokinase-type plasminogen activator

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Plasminogen


(Rattus norvegicus)		BDBM50076222
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H36N8O2S/c29-27(30)32-14-6-10-21(24(37)26-34-20-9-4-5-11-23(20)39-26)33-25(38)22-12-15-35-16-13-28(31,18-36(22)35)17-19-7-2-1-3-8-19/h1-5,7-9,11,21-22H,6,10,12-18,31H2,(H,33,38)(H4,29,30,32)/t21-,22-,28+/m0/s1
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n/an/a 415n/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against plasmin

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))		BDBM50076222
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H36N8O2S/c29-27(30)32-14-6-10-21(24(37)26-34-20-9-4-5-11-23(20)39-26)33-25(38)22-12-15-35-16-13-28(31,18-36(22)35)17-19-7-2-1-3-8-19/h1-5,7-9,11,21-22H,6,10,12-18,31H2,(H,33,38)(H4,29,30,32)/t21-,22-,28+/m0/s1
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n/an/a 495n/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Tissue type plasminogen activator

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))		BDBM50076222
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H36N8O2S/c29-27(30)32-14-6-10-21(24(37)26-34-20-9-4-5-11-23(20)39-26)33-25(38)22-12-15-35-16-13-28(31,18-36(22)35)17-19-7-2-1-3-8-19/h1-5,7-9,11,21-22H,6,10,12-18,31H2,(H,33,38)(H4,29,30,32)/t21-,22-,28+/m0/s1
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Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Urokinase-type plasminogen activator

J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%