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Compile Data Set for Download or QSAR

Found 197 hits from Boehringer Mannheim GmbH   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068485
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(OC2CCN(CC2)C(=N)c2ccc(OC)cc2)cc1
Show InChI InChI=1S/C33H39N5O5/c1-3-41-32(39)30(43-29-13-4-22-14-17-38(33(35)36)21-25(22)20-29)23-5-11-27(12-6-23)42-28-15-18-37(19-16-28)31(34)24-7-9-26(40-2)10-8-24/h4-13,20,28,30,34H,3,14-19,21H2,1-2H3,(H3,35,36)
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21n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068501
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES COc1ccc(cc1)C(=N)N1CCC(CC1)Oc1ccc(cc1)C(Oc1ccc2CCN(Cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C31H35N5O5/c1-39-24-7-5-22(6-8-24)29(32)35-16-13-26(14-17-35)40-25-9-3-21(4-10-25)28(30(37)38)41-27-11-2-20-12-15-36(31(33)34)19-23(20)18-27/h2-11,18,26,28,32H,12-17,19H2,1H3,(H3,33,34)(H,37,38)
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26n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068490
PNG
(CHEMBL146940 | [4-(1-Carbamimidoyl-piperidin-4-ylo...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(OC2CCN(CC2)C(N)=N)cc1
Show InChI InChI=1S/C26H34N6O4/c1-2-34-24(33)23(36-22-8-3-17-9-12-32(26(29)30)16-19(17)15-22)18-4-6-20(7-5-18)35-21-10-13-31(14-11-21)25(27)28/h3-8,15,21,23H,2,9-14,16H2,1H3,(H3,27,28)(H3,29,30)
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28n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068493
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(OC2CCN(CC2)C(=N)CC)cc1
Show InChI InChI=1S/C28H37N5O4/c1-3-25(29)32-15-12-23(13-16-32)36-22-8-6-20(7-9-22)26(27(34)35-4-2)37-24-10-5-19-11-14-33(28(30)31)18-21(19)17-24/h5-10,17,23,26,29H,3-4,11-16,18H2,1-2H3,(H3,30,31)
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30n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068494
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(OC2CCN(CC2)C(C)=N)cc1
Show InChI InChI=1S/C27H35N5O4/c1-3-34-26(33)25(36-24-9-4-19-10-13-32(27(29)30)17-21(19)16-24)20-5-7-22(8-6-20)35-23-11-14-31(15-12-23)18(2)28/h4-9,16,23,25,28H,3,10-15,17H2,1-2H3,(H3,29,30)
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30n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068488
PNG
((S)-3-(7-Carbamimidoyl-naphthalen-2-yl)-2-{4-[(S)-...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1
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40n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068487
PNG
(CHEMBL148357 | [4-(1-Carbamimidoyl-piperidin-4-ylo...)
Show SMILES NC(=N)N1CCC(CC1)Oc1ccc(cc1)C(Oc1ccc2CCN(Cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C24H30N6O4/c25-23(26)29-11-8-19(9-12-29)33-18-4-2-16(3-5-18)21(22(31)32)34-20-6-1-15-7-10-30(24(27)28)14-17(15)13-20/h1-6,13,19,21H,7-12,14H2,(H3,25,26)(H3,27,28)(H,31,32)
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44n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068506
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES CC(=N)N1CCC(CC1)Oc1ccc(cc1)C(Oc1ccc2CCN(Cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C25H31N5O4/c1-16(26)29-12-9-21(10-13-29)33-20-5-3-18(4-6-20)23(24(31)32)34-22-7-2-17-8-11-30(25(27)28)15-19(17)14-22/h2-7,14,21,23,26H,8-13,15H2,1H3,(H3,27,28)(H,31,32)
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55n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50068493
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(OC2CCN(CC2)C(=N)CC)cc1
Show InChI InChI=1S/C28H37N5O4/c1-3-25(29)32-15-12-23(13-16-32)36-22-8-6-20(7-9-22)26(27(34)35-4-2)37-24-10-5-19-11-14-33(28(30)31)18-21(19)17-24/h5-10,17,23,26,29H,3-4,11-16,18H2,1-2H3,(H3,30,31)
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80n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human trypsin


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068499
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)C(Oc1ccc2CCN(Cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C24H29N5O4/c1-15(25)28-11-9-21(14-28)32-19-5-3-17(4-6-19)22(23(30)31)33-20-7-2-16-8-10-29(24(26)27)13-18(16)12-20/h2-7,12,21-22,25H,8-11,13-14H2,1H3,(H3,26,27)(H,30,31)/t21-,22?/m0/s1
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80n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068502
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(O[C@H]2CCN(C2)C(C)=N)cc1
Show InChI InChI=1S/C26H33N5O4/c1-3-33-25(32)24(35-22-9-4-18-10-12-31(26(28)29)15-20(18)14-22)19-5-7-21(8-6-19)34-23-11-13-30(16-23)17(2)27/h4-9,14,23-24,27H,3,10-13,15-16H2,1-2H3,(H3,28,29)/t23-,24?/m0/s1
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100n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068507
PNG
((S)-3-{4-[(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoq...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(O[C@H]2CCN(C2)C(=O)OCC=C)cc1
Show InChI InChI=1S/C28H34N4O6/c1-3-15-36-28(34)32-14-12-24(18-32)37-22-8-6-20(7-9-22)25(26(33)35-4-2)38-23-10-5-19-11-13-31(27(29)30)17-21(19)16-23/h3,5-10,16,24-25H,1,4,11-15,17-18H2,2H3,(H3,29,30)/t24-,25?/m0/s1
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200n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50068501
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES COc1ccc(cc1)C(=N)N1CCC(CC1)Oc1ccc(cc1)C(Oc1ccc2CCN(Cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C31H35N5O5/c1-39-24-7-5-22(6-8-24)29(32)35-16-13-26(14-17-35)40-25-9-3-21(4-10-25)28(30(37)38)41-27-11-2-20-12-15-36(31(33)34)19-23(20)18-27/h2-11,18,26,28,32H,12-17,19H2,1H3,(H3,33,34)(H,37,38)
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200n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human trypsin


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068491
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES CC1(C)CC(=O)C=C(C1)N1CC[C@@H](C1)Oc1ccc(cc1)C(Oc1ccc2CCN(Cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C30H36N4O5/c1-30(2)15-22(14-23(35)16-30)33-12-10-26(18-33)38-24-6-4-20(5-7-24)27(28(36)37)39-25-8-3-19-9-11-34(29(31)32)17-21(19)13-25/h3-8,13-14,26-27H,9-12,15-18H2,1-2H3,(H3,31,32)(H,36,37)/t26-,27?/m0/s1
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200n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068500
PNG
(CHEMBL344309 | [4-((S)-1-Carbamimidoyl-pyrrolidin-...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(O[C@H]2CCN(C2)C(N)=N)cc1
Show InChI InChI=1S/C25H32N6O4/c1-2-33-23(32)22(35-20-8-3-16-9-11-30(24(26)27)14-18(16)13-20)17-4-6-19(7-5-17)34-21-10-12-31(15-21)25(28)29/h3-8,13,21-22H,2,9-12,14-15H2,1H3,(H3,26,27)(H3,28,29)/t21-,22?/m0/s1
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200n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50068490
PNG
(CHEMBL146940 | [4-(1-Carbamimidoyl-piperidin-4-ylo...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(OC2CCN(CC2)C(N)=N)cc1
Show InChI InChI=1S/C26H34N6O4/c1-2-34-24(33)23(36-22-8-3-17-9-12-32(26(29)30)16-19(17)15-22)18-4-6-20(7-5-18)35-21-10-13-31(14-11-21)25(27)28/h3-8,15,21,23H,2,9-14,16H2,1H3,(H3,27,28)(H3,29,30)
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200n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human trypsin


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068484
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(O[C@H]2CCN(C2)C2=CC(=O)CC(C)(C)C2)cc1
Show InChI InChI=1S/C32H40N4O5/c1-4-39-30(38)29(41-27-10-5-21-11-13-36(31(33)34)19-23(21)15-27)22-6-8-26(9-7-22)40-28-12-14-35(20-28)24-16-25(37)18-32(2,3)17-24/h5-10,15-16,28-29H,4,11-14,17-20H2,1-3H3,(H3,33,34)/t28-,29?/m0/s1
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200n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50068487
PNG
(CHEMBL148357 | [4-(1-Carbamimidoyl-piperidin-4-ylo...)
Show SMILES NC(=N)N1CCC(CC1)Oc1ccc(cc1)C(Oc1ccc2CCN(Cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C24H30N6O4/c25-23(26)29-11-8-19(9-12-29)33-18-4-2-16(3-5-18)21(22(31)32)34-20-6-1-15-7-10-30(24(27)28)14-17(15)13-20/h1-6,13,19,21H,7-12,14H2,(H3,25,26)(H3,27,28)(H,31,32)
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200n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human trypsin


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068486
PNG
(CHEMBL147988 | [4-((S)-1-Carbamimidoyl-pyrrolidin-...)
Show SMILES NC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)C(Oc1ccc2CCN(Cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C23H28N6O4/c24-22(25)28-9-7-14-1-6-18(11-16(14)12-28)33-20(21(30)31)15-2-4-17(5-3-15)32-19-8-10-29(13-19)23(26)27/h1-6,11,19-20H,7-10,12-13H2,(H3,24,25)(H3,26,27)(H,30,31)/t19-,20?/m0/s1
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200n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50068485
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(OC2CCN(CC2)C(=N)c2ccc(OC)cc2)cc1
Show InChI InChI=1S/C33H39N5O5/c1-3-41-32(39)30(43-29-13-4-22-14-17-38(33(35)36)21-25(22)20-29)23-5-11-27(12-6-23)42-28-15-18-37(19-16-28)31(34)24-7-9-26(40-2)10-8-24/h4-13,20,28,30,34H,3,14-19,21H2,1-2H3,(H3,35,36)
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200n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human trypsin


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (human))
BDBM50066047
PNG
(2-Benzyl-N-hydroxy-2-methyl-N'-(3-phenyl-propyl)-m...)
Show SMILES CC(Cc1ccccc1)(C(=O)NO)C(=O)NCCCc1ccccc1
Show InChI InChI=1S/C20H24N2O3/c1-20(19(24)22-25,15-17-11-6-3-7-12-17)18(23)21-14-8-13-16-9-4-2-5-10-16/h2-7,9-12,25H,8,13-15H2,1H3,(H,21,23)(H,22,24)
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240n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil collagenase (Matrix metalloproteinase-8)


J Med Chem 41: 3041-7 (1998)


Article DOI: 10.1021/jm980112p
BindingDB Entry DOI: 10.7270/Q2J102B7
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (human))
BDBM50066051
PNG
(CHEMBL105352 | Indan-2,2-dicarboxylic acid hydroxy...)
Show SMILES ONC(=O)C1(Cc2ccccc2C1)C(=O)NCCCc1ccccc1
Show InChI InChI=1S/C20H22N2O3/c23-18(21-12-6-9-15-7-2-1-3-8-15)20(19(24)22-25)13-16-10-4-5-11-17(16)14-20/h1-5,7-8,10-11,25H,6,9,12-14H2,(H,21,23)(H,22,24)
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300n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil collagenase (Matrix metalloproteinase-8)


J Med Chem 41: 3041-7 (1998)


Article DOI: 10.1021/jm980112p
BindingDB Entry DOI: 10.7270/Q2J102B7
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (human))
BDBM50066049
PNG
(2-Benzyl-N-hydroxy-2-methyl-N'-(4-phenyl-butyl)-ma...)
Show SMILES CC(Cc1ccccc1)(C(=O)NO)C(=O)NCCCCc1ccccc1
Show InChI InChI=1S/C21H26N2O3/c1-21(20(25)23-26,16-18-13-6-3-7-14-18)19(24)22-15-9-8-12-17-10-4-2-5-11-17/h2-7,10-11,13-14,26H,8-9,12,15-16H2,1H3,(H,22,24)(H,23,25)
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380n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil collagenase (Matrix metalloproteinase-8)


J Med Chem 41: 3041-7 (1998)


Article DOI: 10.1021/jm980112p
BindingDB Entry DOI: 10.7270/Q2J102B7
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068495
PNG
(CHEMBL148972 | [4-(1-Acetyl-piperidin-4-yloxy)-phe...)
Show SMILES CC(=O)N1CCC(CC1)Oc1ccc(cc1)C(Oc1ccc2CCN(Cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C25H30N4O5/c1-16(30)28-12-9-21(10-13-28)33-20-5-3-18(4-6-20)23(24(31)32)34-22-7-2-17-8-11-29(25(26)27)15-19(17)14-22/h2-7,14,21,23H,8-13,15H2,1H3,(H3,26,27)(H,31,32)
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400n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068505
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(O[C@H]2CCNC2)cc1
Show InChI InChI=1S/C24H30N4O4/c1-2-30-23(29)22(17-4-6-19(7-5-17)31-21-9-11-27-14-21)32-20-8-3-16-10-12-28(24(25)26)15-18(16)13-20/h3-8,13,21-22,27H,2,9-12,14-15H2,1H3,(H3,25,26)/t21-,22?/m0/s1
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400n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50068494
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(OC2CCN(CC2)C(C)=N)cc1
Show InChI InChI=1S/C27H35N5O4/c1-3-34-26(33)25(36-24-9-4-19-10-13-32(27(29)30)17-21(19)16-24)20-5-7-22(8-6-20)35-23-11-14-31(15-12-23)18(2)28/h4-9,16,23,25,28H,3,10-15,17H2,1-2H3,(H3,29,30)
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400n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human trypsin


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50068486
PNG
(CHEMBL147988 | [4-((S)-1-Carbamimidoyl-pyrrolidin-...)
Show SMILES NC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)C(Oc1ccc2CCN(Cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C23H28N6O4/c24-22(25)28-9-7-14-1-6-18(11-16(14)12-28)33-20(21(30)31)15-2-4-17(5-3-15)32-19-8-10-29(13-19)23(26)27/h1-6,11,19-20H,7-10,12-13H2,(H3,24,25)(H3,26,27)(H,30,31)/t19-,20?/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human trypsin


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068496
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES NC(=N)N1CCc2ccc(OC(C(O)=O)c3ccc(O[C@H]4CCNC4)cc3)cc2C1
Show InChI InChI=1S/C22H26N4O4/c23-22(24)26-10-8-14-1-6-18(11-16(14)13-26)30-20(21(27)28)15-2-4-17(5-3-15)29-19-7-9-25-12-19/h1-6,11,19-20,25H,7-10,12-13H2,(H3,23,24)(H,27,28)/t19-,20?/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068498
PNG
(CHEMBL342568 | [4-((S)-1-Allyl-pyrrolidin-3-yloxy)...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(O[C@H]2CCN(CC=C)C2)cc1
Show InChI InChI=1S/C27H34N4O4/c1-3-13-30-14-12-24(18-30)34-22-8-6-20(7-9-22)25(26(32)33-4-2)35-23-10-5-19-11-15-31(27(28)29)17-21(19)16-23/h3,5-10,16,24-25H,1,4,11-15,17-18H2,2H3,(H3,28,29)/t24-,25?/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (human))
BDBM50066040
PNG
(2,N-Dibenzyl-N'-hydroxy-2-methyl-malonamide | CHEM...)
Show SMILES CC(Cc1ccccc1)(C(=O)NO)C(=O)NCc1ccccc1
Show InChI InChI=1S/C18H20N2O3/c1-18(17(22)20-23,12-14-8-4-2-5-9-14)16(21)19-13-15-10-6-3-7-11-15/h2-11,23H,12-13H2,1H3,(H,19,21)(H,20,22)
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1.10E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil collagenase (Matrix metalloproteinase-8)


J Med Chem 41: 3041-7 (1998)


Article DOI: 10.1021/jm980112p
BindingDB Entry DOI: 10.7270/Q2J102B7
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (human))
BDBM50066037
PNG
(CHEMBL100678 | Indan-2,2-dicarboxylic acid benzyla...)
Show SMILES ONC(=O)C1(Cc2ccccc2C1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C18H18N2O3/c21-16(19-12-13-6-2-1-3-7-13)18(17(22)20-23)10-14-8-4-5-9-15(14)11-18/h1-9,23H,10-12H2,(H,19,21)(H,20,22)
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1.50E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil collagenase (Matrix metalloproteinase-8)


J Med Chem 41: 3041-7 (1998)


Article DOI: 10.1021/jm980112p
BindingDB Entry DOI: 10.7270/Q2J102B7
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (human))
BDBM50066046
PNG
(5,7-Dihydro-dibenzo[a,c]cycloheptene-6,6-dicarboxy...)
Show SMILES ONC(=O)C1(Cc2ccccc2-c2ccccc2C1)C(=O)NCCCc1ccccc1
Show InChI InChI=1S/C26H26N2O3/c29-24(27-16-8-11-19-9-2-1-3-10-19)26(25(30)28-31)17-20-12-4-6-14-22(20)23-15-7-5-13-21(23)18-26/h1-7,9-10,12-15,31H,8,11,16-18H2,(H,27,29)(H,28,30)
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1.90E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil collagenase (Matrix metalloproteinase-8)


J Med Chem 41: 3041-7 (1998)


Article DOI: 10.1021/jm980112p
BindingDB Entry DOI: 10.7270/Q2J102B7
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (human))
BDBM50066043
PNG
(2,N-Dibenzyl-2,N'-dihydroxy-malonamide | CHEMBL322...)
Show SMILES ONC(=O)C(O)(Cc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C17H18N2O4/c20-15(18-12-14-9-5-2-6-10-14)17(22,16(21)19-23)11-13-7-3-1-4-8-13/h1-10,22-23H,11-12H2,(H,18,20)(H,19,21)
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1.90E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil collagenase (Matrix metalloproteinase-8)


J Med Chem 41: 3041-7 (1998)


Article DOI: 10.1021/jm980112p
BindingDB Entry DOI: 10.7270/Q2J102B7
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50068500
PNG
(CHEMBL344309 | [4-((S)-1-Carbamimidoyl-pyrrolidin-...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(O[C@H]2CCN(C2)C(N)=N)cc1
Show InChI InChI=1S/C25H32N6O4/c1-2-33-23(32)22(35-20-8-3-16-9-11-30(24(26)27)14-18(16)13-20)17-4-6-19(7-5-17)34-21-10-12-31(15-21)25(28)29/h3-8,13,21-22H,2,9-12,14-15H2,1H3,(H3,26,27)(H3,28,29)/t21-,22?/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human trypsin


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068504
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES NC(=N)N1CCc2ccc(OC(C(O)=O)c3ccc(OC4CCNCC4)cc3)cc2C1
Show InChI InChI=1S/C23H28N4O4/c24-23(25)27-12-9-15-1-6-20(13-17(15)14-27)31-21(22(28)29)16-2-4-18(5-3-16)30-19-7-10-26-11-8-19/h1-6,13,19,21,26H,7-12,14H2,(H3,24,25)(H,28,29)
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2.00E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068503
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(OC2CCNCC2)cc1
Show InChI InChI=1S/C25H32N4O4/c1-2-31-24(30)23(18-4-6-20(7-5-18)32-21-9-12-28-13-10-21)33-22-8-3-17-11-14-29(25(26)27)16-19(17)15-22/h3-8,15,21,23,28H,2,9-14,16H2,1H3,(H3,26,27)
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2.00E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50068502
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(O[C@H]2CCN(C2)C(C)=N)cc1
Show InChI InChI=1S/C26H33N5O4/c1-3-33-25(32)24(35-22-9-4-18-10-12-31(26(28)29)15-20(18)14-22)19-5-7-21(8-6-19)34-23-11-13-30(16-23)17(2)27/h4-9,14,23-24,27H,3,10-13,15-16H2,1-2H3,(H3,28,29)/t23-,24?/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human trypsin


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068492
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(OC2CCOCC2)cc1
Show InChI InChI=1S/C25H31N3O5/c1-2-31-24(29)23(18-4-6-20(7-5-18)32-21-10-13-30-14-11-21)33-22-8-3-17-9-12-28(25(26)27)16-19(17)15-22/h3-8,15,21,23H,2,9-14,16H2,1H3,(H3,26,27)
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2.00E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50068506
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES CC(=N)N1CCC(CC1)Oc1ccc(cc1)C(Oc1ccc2CCN(Cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C25H31N5O4/c1-16(26)29-12-9-21(10-13-29)33-20-5-3-18(4-6-20)23(24(31)32)34-22-7-2-17-8-11-30(25(27)28)15-19(17)14-22/h2-7,14,21,23,26H,8-13,15H2,1H3,(H3,27,28)(H,31,32)
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2.00E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human trypsin


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50068488
PNG
((S)-3-(7-Carbamimidoyl-naphthalen-2-yl)-2-{4-[(S)-...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human trypsin


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (human))
BDBM50066045
PNG
(2-Acetylamino-2,N-dibenzyl-N'-hydroxy-malonamide |...)
Show SMILES CC(=O)NC(Cc1ccccc1)(C(=O)NO)C(=O)NCc1ccccc1
Show InChI InChI=1S/C19H21N3O4/c1-14(23)21-19(18(25)22-26,12-15-8-4-2-5-9-15)17(24)20-13-16-10-6-3-7-11-16/h2-11,26H,12-13H2,1H3,(H,20,24)(H,21,23)(H,22,25)
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2.30E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil collagenase (Matrix metalloproteinase-8)


J Med Chem 41: 3041-7 (1998)


Article DOI: 10.1021/jm980112p
BindingDB Entry DOI: 10.7270/Q2J102B7
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068497
PNG
(CHEMBL358566 | [4-(1-Acetyl-piperidin-4-yloxy)-phe...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(OC2CCN(CC2)C(C)=O)cc1
Show InChI InChI=1S/C27H34N4O5/c1-3-34-26(33)25(36-24-9-4-19-10-13-31(27(28)29)17-21(19)16-24)20-5-7-22(8-6-20)35-23-11-14-30(15-12-23)18(2)32/h4-9,16,23,25H,3,10-15,17H2,1-2H3,(H3,28,29)
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3.00E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50068503
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(OC2CCNCC2)cc1
Show InChI InChI=1S/C25H32N4O4/c1-2-31-24(30)23(18-4-6-20(7-5-18)32-21-9-12-28-13-10-21)33-22-8-3-17-11-14-29(25(26)27)16-19(17)15-22/h3-8,15,21,23,28H,2,9-14,16H2,1H3,(H3,26,27)
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3.00E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human trypsin


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50068492
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(OC2CCOCC2)cc1
Show InChI InChI=1S/C25H31N3O5/c1-2-31-24(29)23(18-4-6-20(7-5-18)32-21-10-13-30-14-11-21)33-22-8-3-17-9-12-28(25(26)27)16-19(17)15-22/h3-8,15,21,23H,2,9-14,16H2,1H3,(H3,26,27)
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3.00E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human trypsin


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068489
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES NC(=N)N1CCc2ccc(OC(C(O)=O)c3ccc(OC4CCOCC4)cc3)cc2C1
Show InChI InChI=1S/C23H27N3O5/c24-23(25)26-10-7-15-1-6-20(13-17(15)14-26)31-21(22(27)28)16-2-4-18(5-3-16)30-19-8-11-29-12-9-19/h1-6,13,19,21H,7-12,14H2,(H3,24,25)(H,27,28)
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3.00E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50068508
PNG
(4-{4-[(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquino...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(OC2CCN(CC2)C(=O)OCC=C)cc1
Show InChI InChI=1S/C29H36N4O6/c1-3-17-37-29(35)32-15-12-24(13-16-32)38-23-8-6-21(7-9-23)26(27(34)36-4-2)39-25-10-5-20-11-14-33(28(30)31)19-22(20)18-25/h3,5-10,18,24,26H,1,4,11-17,19H2,2H3,(H3,30,31)
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3.00E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50068508
PNG
(4-{4-[(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquino...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(OC2CCN(CC2)C(=O)OCC=C)cc1
Show InChI InChI=1S/C29H36N4O6/c1-3-17-37-29(35)32-15-12-24(13-16-32)38-23-8-6-21(7-9-23)26(27(34)36-4-2)39-25-10-5-20-11-14-33(28(30)31)19-22(20)18-25/h3,5-10,18,24,26H,1,4,11-17,19H2,2H3,(H3,30,31)
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4.00E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human thrombin


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50068485
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(OC2CCN(CC2)C(=N)c2ccc(OC)cc2)cc1
Show InChI InChI=1S/C33H39N5O5/c1-3-41-32(39)30(43-29-13-4-22-14-17-38(33(35)36)21-25(22)20-29)23-5-11-27(12-6-23)42-28-15-18-37(19-16-28)31(34)24-7-9-26(40-2)10-8-24/h4-13,20,28,30,34H,3,14-19,21H2,1-2H3,(H3,35,36)
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5.00E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human thrombin


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50068495
PNG
(CHEMBL148972 | [4-(1-Acetyl-piperidin-4-yloxy)-phe...)
Show SMILES CC(=O)N1CCC(CC1)Oc1ccc(cc1)C(Oc1ccc2CCN(Cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C25H30N4O5/c1-16(30)28-12-9-21(10-13-28)33-20-5-3-18(4-6-20)23(24(31)32)34-22-7-2-17-8-11-29(25(26)27)15-19(17)14-22/h2-7,14,21,23H,8-13,15H2,1H3,(H3,26,27)(H,31,32)
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5.00E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human trypsin


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50068504
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES NC(=N)N1CCc2ccc(OC(C(O)=O)c3ccc(OC4CCNCC4)cc3)cc2C1
Show InChI InChI=1S/C23H28N4O4/c24-23(25)27-12-9-15-1-6-20(13-17(15)14-27)31-21(22(28)29)16-2-4-18(5-3-16)30-19-7-10-26-11-8-19/h1-6,13,19,21,26H,7-12,14H2,(H3,24,25)(H,28,29)
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6.00E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human trypsin


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
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