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Compile Data Set for Download or QSAR

Found 285 hits from Boehringer Ingelheim Pharma KG   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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4.5n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibitory constant (Ki) was determined against human thrombin


J Med Chem 45: 1757-66 (2002)


Article DOI: 10.1021/jm0109513
BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50037996
PNG
(1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimido...)
Show SMILES NC(=N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)/t24-/m1/s1
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6n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibitory Activity against bovine thrombin


J Med Chem 43: 3033-44 (2000)


Article DOI: 10.1021/jm000934y
BindingDB Entry DOI: 10.7270/Q20R9Q3N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM17298
PNG
(4-[({1-methyl-5-[1-(pyrrolidin-1-ylcarbonyl)cyclop...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C1(CC1)C(=O)N1CCCC1
Show InChI InChI=1S/C24H28N6O/c1-29-20-9-6-17(24(10-11-24)23(31)30-12-2-3-13-30)14-19(20)28-21(29)15-27-18-7-4-16(5-8-18)22(25)26/h4-9,14,27H,2-3,10-13,15H2,1H3,(H3,25,26)
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15 -11.1n/an/an/an/an/a8.037



Boehringer Ingelheim Pharma KG



Assay Description
For determination of the inhibition constants (Ki), enzyme inhibition was studied at three different substrate concentrations and seven different con...


Structure 9: 29-37 (2001)


Article DOI: 10.1016/s0969-2126(00)00551-7
BindingDB Entry DOI: 10.7270/Q2028PTC
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50091037
PNG
(1-[5-(Diaminomethyl-amino)-2-(3-methyl-1,2,3,4-tet...)
Show SMILES C[C@@H]1CCN(C(C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1cccc2CC(C)CNc12
Show InChI InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18?/m1/s1
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19n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibitory Activity against bovine alpha-thrombin


J Med Chem 43: 3033-44 (2000)


Article DOI: 10.1021/jm000934y
BindingDB Entry DOI: 10.7270/Q20R9Q3N
More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50473868
PNG
(CHEMBL339108)
Show SMILES CC1(C)[C@H]2Cc3c(O)cccc3C1(C)CCN2CCOCc1ccccc1
Show InChI InChI=1S/C24H31NO2/c1-23(2)22-16-19-20(10-7-11-21(19)26)24(23,3)12-13-25(22)14-15-27-17-18-8-5-4-6-9-18/h4-11,22,26H,12-17H2,1-3H3
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20n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from sodium channel of rat cerebral cortex synaptosomes


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM17298
PNG
(4-[({1-methyl-5-[1-(pyrrolidin-1-ylcarbonyl)cyclop...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C1(CC1)C(=O)N1CCCC1
Show InChI InChI=1S/C24H28N6O/c1-29-20-9-6-17(24(10-11-24)23(31)30-12-2-3-13-30)14-19(20)28-21(29)15-27-18-7-4-16(5-8-18)22(25)26/h4-9,14,27H,2-3,10-13,15H2,1H3,(H3,25,26)
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20 -10.9n/an/an/an/an/a8.037



Boehringer Ingelheim Pharma KG



Assay Description
For determination of the inhibition constants (Ki), enzyme inhibition was studied at three different substrate concentrations and seven different con...


Structure 9: 29-37 (2001)


Article DOI: 10.1016/s0969-2126(00)00551-7
BindingDB Entry DOI: 10.7270/Q2028PTC
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50038002
PNG
(Benzamidine (Protonated) | CHEMBL20936 | CHEMBL537...)
Show SMILES NC(=N)c1ccccc1
Show InChI InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
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31n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibitory Activity against bovine trypsin


J Med Chem 43: 3033-44 (2000)


Article DOI: 10.1021/jm000934y
BindingDB Entry DOI: 10.7270/Q20R9Q3N
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17297
PNG
(4-[({1-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl...)
Show SMILES Cc1nc2ccccc2n1Cc1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1
Show InChI InChI=1S/C25H25N7/c1-16-29-20-5-3-4-6-23(20)32(16)15-17-7-12-22-21(13-17)30-24(31(22)2)14-28-19-10-8-18(9-11-19)25(26)27/h3-13,28H,14-15H2,1-2H3,(H3,26,27)
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40 -10.5n/an/an/an/an/a8.037



Boehringer Ingelheim Pharma KG



Assay Description
For determination of the inhibition constants (Ki), enzyme inhibition was studied at three different substrate concentrations and seven different con...


Structure 9: 29-37 (2001)


Article DOI: 10.1016/s0969-2126(00)00551-7
BindingDB Entry DOI: 10.7270/Q2028PTC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50473870
PNG
(CHEMBL2112617)
Show SMILES C[C@@H](CN1CCC2(C)c3cccc(O)c3C[C@@H]1C2(C)C)OCc1ccccc1
Show InChI InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23?,25?/m0/s1
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43n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from sodium channel of rat cerebral cortex synaptosomes


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50473882
PNG
(CHEMBL126206)
Show SMILES CC(CN1CCC2(C)C[C@@H]1Cc1c(O)cccc21)OCc1ccccc1
Show InChI InChI=1S/C23H29NO2/c1-17(26-16-18-7-4-3-5-8-18)15-24-12-11-23(2)14-19(24)13-20-21(23)9-6-10-22(20)25/h3-10,17,19,25H,11-16H2,1-2H3
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47n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from sodium channel of rat cerebral cortex synaptosomes


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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50.3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibitory constant (Ki) was determined against human trypsin


J Med Chem 45: 1757-66 (2002)


Article DOI: 10.1021/jm0109513
BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50473876
PNG
(CHEMBL2112614)
Show SMILES C[C@@H](CN1CCC2(C)C(C)[C@H]1Cc1c(O)cccc21)OCc1ccccc1
Show InChI InChI=1S/C24H31NO2/c1-17(27-16-19-8-5-4-6-9-19)15-25-13-12-24(3)18(2)22(25)14-20-21(24)10-7-11-23(20)26/h4-11,17-18,22,26H,12-16H2,1-3H3/t17-,18?,22?,24?/m0/s1
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54n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from sodium channel of rat cerebral cortex synaptosomes


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17295
PNG
(BIBT0871 | ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoyl...)
Show SMILES CCOC(=O)CO\N=C(\c1ccccn1)C1(CC1)c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1
Show InChI InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27-
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57 -10.3n/an/an/an/an/a8.037



Boehringer Ingelheim Pharma KG



Assay Description
For determination of the inhibition constants (Ki), enzyme inhibition was studied at three different substrate concentrations and seven different con...


Structure 9: 29-37 (2001)


Article DOI: 10.1016/s0969-2126(00)00551-7
BindingDB Entry DOI: 10.7270/Q2028PTC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Voltage-dependent L-type calcium channel subunit alpha-1S


(Rattus norvegicus)
BDBM50473868
PNG
(CHEMBL339108)
Show SMILES CC1(C)[C@H]2Cc3c(O)cccc3C1(C)CCN2CCOCc1ccccc1
Show InChI InChI=1S/C24H31NO2/c1-23(2)22-16-19-20(10-7-11-21(19)26)24(23,3)12-13-25(22)14-15-27-17-18-8-5-4-6-9-18/h4-11,22,26H,12-17H2,1-3H3
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60n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of verapamil from L-type calcium channel binding site


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM17297
PNG
(4-[({1-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl...)
Show SMILES Cc1nc2ccccc2n1Cc1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1
Show InChI InChI=1S/C25H25N7/c1-16-29-20-5-3-4-6-23(20)32(16)15-17-7-12-22-21(13-17)30-24(31(22)2)14-28-19-10-8-18(9-11-19)25(26)27/h3-13,28H,14-15H2,1-2H3,(H3,26,27)
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67 -10.2n/an/an/an/an/a8.037



Boehringer Ingelheim Pharma KG



Assay Description
For determination of the inhibition constants (Ki), enzyme inhibition was studied at three different substrate concentrations and seven different con...


Structure 9: 29-37 (2001)


Article DOI: 10.1016/s0969-2126(00)00551-7
BindingDB Entry DOI: 10.7270/Q2028PTC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypsin


(Bos taurus (bovine))
BDBM17298
PNG
(4-[({1-methyl-5-[1-(pyrrolidin-1-ylcarbonyl)cyclop...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C1(CC1)C(=O)N1CCCC1
Show InChI InChI=1S/C24H28N6O/c1-29-20-9-6-17(24(10-11-24)23(31)30-12-2-3-13-30)14-19(20)28-21(29)15-27-18-7-4-16(5-8-18)22(25)26/h4-9,14,27H,2-3,10-13,15H2,1H3,(H3,25,26)
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102 -9.91n/an/an/an/an/a8.037



Boehringer Ingelheim Pharma KG



Assay Description
For determination of the inhibition constants (Ki), enzyme inhibition was studied at three different substrate concentrations and seven different con...


Structure 9: 29-37 (2001)


Article DOI: 10.1016/s0969-2126(00)00551-7
BindingDB Entry DOI: 10.7270/Q2028PTC
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM17295
PNG
(BIBT0871 | ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoyl...)
Show SMILES CCOC(=O)CO\N=C(\c1ccccn1)C1(CC1)c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1
Show InChI InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27-
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110 -9.87n/an/an/an/an/a8.037



Boehringer Ingelheim Pharma KG



Assay Description
For determination of the inhibition constants (Ki), enzyme inhibition was studied at three different substrate concentrations and seven different con...


Structure 9: 29-37 (2001)


Article DOI: 10.1016/s0969-2126(00)00551-7
BindingDB Entry DOI: 10.7270/Q2028PTC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50473890
PNG
(CHEMBL2111820)
Show SMILES C[C@H](CN1CCC2(C)c3cccc(O)c3C[C@@H]1C2(C)C)OCc1ccccc1
Show InChI InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23?,25?/m1/s1
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114n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from sodium channel of rat cerebral cortex synaptosomes


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM17295
PNG
(BIBT0871 | ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoyl...)
Show SMILES CCOC(=O)CO\N=C(\c1ccccn1)C1(CC1)c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1
Show InChI InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27-
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140 -9.72n/an/an/an/an/a8.037



Boehringer Ingelheim Pharma KG



Assay Description
For determination of the inhibition constants (Ki), enzyme inhibition was studied at three different substrate concentrations and seven different con...


Structure 9: 29-37 (2001)


Article DOI: 10.1016/s0969-2126(00)00551-7
BindingDB Entry DOI: 10.7270/Q2028PTC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50473866
PNG
(CHEMBL2112613)
Show SMILES C[C@@H](CN1CCC2(C)c3ccc(O)cc3C[C@@H]1C2(C)C)Oc1ccccc1
Show InChI InChI=1S/C24H31NO2/c1-17(27-20-8-6-5-7-9-20)16-25-13-12-24(4)21-11-10-19(26)14-18(21)15-22(25)23(24,2)3/h5-11,14,17,22,26H,12-13,15-16H2,1-4H3/t17-,22?,24?/m0/s1
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149n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from sodium channel of rat cerebral cortex synaptosomes


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50037981
PNG
(CHEMBL103102 | CHEMBL216318 | Piperidine-1-carboxa...)
Show SMILES NC(=N)N1CCCCC1
Show InChI InChI=1S/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8)
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150n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibitory Activity against human thrombin


J Med Chem 43: 3033-44 (2000)


Article DOI: 10.1021/jm000934y
BindingDB Entry DOI: 10.7270/Q20R9Q3N
More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50473883
PNG
(CHEMBL2111817)
Show SMILES C[C@H](CN1CCC2(C)C(C)[C@H]1Cc1c(O)cccc21)OCc1ccccc1
Show InChI InChI=1S/C24H31NO2/c1-17(27-16-19-8-5-4-6-9-19)15-25-13-12-24(3)18(2)22(25)14-20-21(24)10-7-11-23(20)26/h4-11,17-18,22,26H,12-16H2,1-3H3/t17-,18?,22?,24?/m1/s1
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153n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from sodium channel of rat cerebral cortex synaptosomes


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50066066
PNG
((S)-1-[4-(Benzothiazol-2-yl-methyl-amino)-piperidi...)
Show SMILES CN(C1CCN(C[C@H](O)COc2ccc(F)c(F)c2)CC1)c1nc2ccccc2s1
Show InChI InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3/t16-/m0/s1
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203n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from sodium channel of rat cerebral cortex synaptosomes


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50473881
PNG
(CHEMBL2112615)
Show SMILES C[C@@H](CN1CCC2(C)c3cccc(O)c3C[C@@H]1C2(C)C)OCC1CCCCC1
Show InChI InChI=1S/C25H39NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h8,11-12,18-19,23,27H,5-7,9-10,13-17H2,1-4H3/t18-,23?,25?/m0/s1
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208n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from sodium channel of rat cerebral cortex synaptosomes


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1S


(Rattus norvegicus)
BDBM50473868
PNG
(CHEMBL339108)
Show SMILES CC1(C)[C@H]2Cc3c(O)cccc3C1(C)CCN2CCOCc1ccccc1
Show InChI InChI=1S/C24H31NO2/c1-23(2)22-16-19-20(10-7-11-21(19)26)24(23,3)12-13-25(22)14-15-27-17-18-8-5-4-6-9-18/h4-11,22,26H,12-17H2,1-3H3
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217n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of diltiazem from L-type calcium channel binding site


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50473879
PNG
(CHEMBL2111818)
Show SMILES C[C@H](CN1CCC2(C)c3cccc(O)c3C[C@@H]1C2(C)C)OCC1CCCCC1
Show InChI InChI=1S/C25H39NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h8,11-12,18-19,23,27H,5-7,9-10,13-17H2,1-4H3/t18-,23?,25?/m1/s1
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241n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from sodium channel of rat cerebral cortex synaptosomes


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50473869
PNG
(LIFARIZINE | Lifarizine | RS-87476-000)
Show SMILES Cc1nc([nH]c1CN1CCN(CC1)C(c1ccccc1)c1ccccc1)-c1ccc(C)cc1
Show InChI InChI=1S/C29H32N4/c1-22-13-15-26(16-14-22)29-30-23(2)27(31-29)21-32-17-19-33(20-18-32)28(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,28H,17-21H2,1-2H3,(H,30,31)
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259n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from sodium channel of rat cerebral cortex synaptosomes


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50038002
PNG
(Benzamidine (Protonated) | CHEMBL20936 | CHEMBL537...)
Show SMILES NC(=N)c1ccccc1
Show InChI InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
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300n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibitory Activity against human thrombin


J Med Chem 43: 3033-44 (2000)


Article DOI: 10.1021/jm000934y
BindingDB Entry DOI: 10.7270/Q20R9Q3N
More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50473875
PNG
(CHEMBL2111814)
Show SMILES C[C@@H](CN1CCC2(C)c3ccc(O)cc3C[C@@H]1C2(C)C)OCc1ccccc1
Show InChI InChI=1S/C25H33NO2/c1-18(28-17-19-8-6-5-7-9-19)16-26-13-12-25(4)22-11-10-21(27)14-20(22)15-23(26)24(25,2)3/h5-11,14,18,23,27H,12-13,15-17H2,1-4H3/t18-,23?,25?/m0/s1
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312n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from sodium channel of rat cerebral cortex synaptosomes


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037981
PNG
(CHEMBL103102 | CHEMBL216318 | Piperidine-1-carboxa...)
Show SMILES NC(=N)N1CCCCC1
Show InChI InChI=1S/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8)
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360n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibitory Activity against bovine trypsin


J Med Chem 43: 3033-44 (2000)


Article DOI: 10.1021/jm000934y
BindingDB Entry DOI: 10.7270/Q20R9Q3N
More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50473894
PNG
(CHEMBL2112628)
Show SMILES C[C@H](CN1CCC2(C)c3ccc(O)cc3C[C@@H]1C2(C)C)OCc1ccccc1
Show InChI InChI=1S/C25H33NO2/c1-18(28-17-19-8-6-5-7-9-19)16-26-13-12-25(4)22-11-10-21(27)14-20(22)15-23(26)24(25,2)3/h5-11,14,18,23,27H,12-13,15-17H2,1-4H3/t18-,23?,25?/m1/s1
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382n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from sodium channel of rat cerebral cortex synaptosomes


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1S


(Rattus norvegicus)
BDBM50473890
PNG
(CHEMBL2111820)
Show SMILES C[C@H](CN1CCC2(C)c3cccc(O)c3C[C@@H]1C2(C)C)OCc1ccccc1
Show InChI InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23?,25?/m1/s1
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391n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of diltiazem from L-type calcium channel binding site


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1S


(Rattus norvegicus)
BDBM50473870
PNG
(CHEMBL2112617)
Show SMILES C[C@@H](CN1CCC2(C)c3cccc(O)c3C[C@@H]1C2(C)C)OCc1ccccc1
Show InChI InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23?,25?/m0/s1
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449n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of verapamil from L-type calcium channel binding site


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1S


(Rattus norvegicus)
BDBM50473890
PNG
(CHEMBL2111820)
Show SMILES C[C@H](CN1CCC2(C)c3cccc(O)c3C[C@@H]1C2(C)C)OCc1ccccc1
Show InChI InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23?,25?/m1/s1
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500n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of verapamil from L-type calcium channel binding site


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1S


(Rattus norvegicus)
BDBM50473870
PNG
(CHEMBL2112617)
Show SMILES C[C@@H](CN1CCC2(C)c3cccc(O)c3C[C@@H]1C2(C)C)OCc1ccccc1
Show InChI InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23?,25?/m0/s1
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660n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of diltiazem from L-type calcium channel binding site


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50473888
PNG
(CHEMBL2111816)
Show SMILES C[C@H](CN1CCC2(C)c3ccc(O)cc3C[C@@H]1C2(C)C)Oc1ccccc1
Show InChI InChI=1S/C24H31NO2/c1-17(27-20-8-6-5-7-9-20)16-25-13-12-24(4)21-11-10-19(26)14-18(21)15-22(25)23(24,2)3/h5-11,14,17,22,26H,12-13,15-16H2,1-4H3/t17-,22?,24?/m1/s1
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662n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from sodium channel of rat cerebral cortex synaptosomes


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50037996
PNG
(1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimido...)
Show SMILES NC(=N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)/t24-/m1/s1
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690n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibitory Activity against bovine beta-trypsin


J Med Chem 43: 3033-44 (2000)


Article DOI: 10.1021/jm000934y
BindingDB Entry DOI: 10.7270/Q20R9Q3N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM17297
PNG
(4-[({1-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl...)
Show SMILES Cc1nc2ccccc2n1Cc1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1
Show InChI InChI=1S/C25H25N7/c1-16-29-20-5-3-4-6-23(20)32(16)15-17-7-12-22-21(13-17)30-24(31(22)2)14-28-19-10-8-18(9-11-19)25(26)27/h3-13,28H,14-15H2,1-2H3,(H3,26,27)
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780 -8.66n/an/an/an/an/a8.037



Boehringer Ingelheim Pharma KG



Assay Description
For determination of the inhibition constants (Ki), enzyme inhibition was studied at three different substrate concentrations and seven different con...


Structure 9: 29-37 (2001)


Article DOI: 10.1016/s0969-2126(00)00551-7
BindingDB Entry DOI: 10.7270/Q2028PTC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50473891
PNG
(CHEMBL2112624)
Show SMILES CO[C@@H](C)CN1CCC2(C)c3cccc(O)c3C[C@@H]1C2(C)C
Show InChI InChI=1S/C19H29NO2/c1-13(22-5)12-20-10-9-19(4)15-7-6-8-16(21)14(15)11-17(20)18(19,2)3/h6-8,13,17,21H,9-12H2,1-5H3/t13-,17+,19?/m0/s1
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783n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from sodium channel of rat cerebral cortex synaptosomes


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50473872
PNG
(CHEMBL2111815)
Show SMILES C[C@H](CN1CCC2(C)c3ccc(O)cc3C[C@H]1C2(C)C)Oc1ccccc1
Show InChI InChI=1S/C24H31NO2/c1-17(27-20-8-6-5-7-9-20)16-25-13-12-24(4)21-11-10-19(26)14-18(21)15-22(25)23(24,2)3/h5-11,14,17,22,26H,12-13,15-16H2,1-4H3/t17-,22?,24?/m1/s1
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864n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from sodium channel of rat cerebral cortex synaptosomes


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50473880
PNG
(CHEMBL421078)
Show SMILES CC1(C)[C@H]2Cc3cc(O)ccc3C1(C)CCN2CCc1ccccc1
Show InChI InChI=1S/C23H29NO/c1-22(2)21-16-18-15-19(25)9-10-20(18)23(22,3)12-14-24(21)13-11-17-7-5-4-6-8-17/h4-10,15,21,25H,11-14,16H2,1-3H3
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1.06E+3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from sodium channel of rat cerebral cortex synaptosomes


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50473877
PNG
(CHEMBL2111813)
Show SMILES C[C@H](CN1CCC2(C)c3ccc(O)cc3C[C@H]1C2(C)C)OCc1ccccc1
Show InChI InChI=1S/C25H33NO2/c1-18(28-17-19-8-6-5-7-9-19)16-26-13-12-25(4)22-11-10-21(27)14-20(22)15-23(26)24(25,2)3/h5-11,14,18,23,27H,12-13,15-17H2,1-4H3/t18-,23?,25?/m1/s1
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1.23E+3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from sodium channel of rat cerebral cortex synaptosomes


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50473889
PNG
(CHEMBL332216)
Show SMILES CC1(C)[C@@H]2Cc3cc(O)ccc3C1(C)CCN2CCc1ccccc1
Show InChI InChI=1S/C23H29NO/c1-22(2)21-16-18-15-19(25)9-10-20(18)23(22,3)12-14-24(21)13-11-17-7-5-4-6-8-17/h4-10,15,21,25H,11-14,16H2,1-3H3
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1.29E+3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from sodium channel of rat cerebral cortex synaptosomes


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50473887
PNG
(CHEMBL2112616)
Show SMILES C[C@@H](CN1CCC2(C)c3cccc(O)c3C[C@H]1C2(C)C)OCc1ccccc1
Show InChI InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23?,25?/m0/s1
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1.33E+3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from sodium channel of rat cerebral cortex synaptosomes


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50473886
PNG
(CHEMBL2111819)
Show SMILES C[C@H](CN1CCC2(C)c3cccc(O)c3C[C@H]1C2(C)C)OCc1ccccc1
Show InChI InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23?,25?/m1/s1
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1.49E+3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from sodium channel of rat cerebral cortex synaptosomes


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50473878
PNG
(CHEMBL2112629)
Show SMILES C[C@@H](CN1CCC2(C)c3ccc(O)cc3C[C@H]1C2(C)C)Oc1ccccc1
Show InChI InChI=1S/C24H31NO2/c1-17(27-20-8-6-5-7-9-20)16-25-13-12-24(4)21-11-10-19(26)14-18(21)15-22(25)23(24,2)3/h5-11,14,17,22,26H,12-13,15-16H2,1-4H3/t17-,22?,24?/m0/s1
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1.53E+3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from sodium channel of rat cerebral cortex synaptosomes


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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1.70E+3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibitory constant (Ki) was determined against human plasmin


J Med Chem 45: 1757-66 (2002)


Article DOI: 10.1021/jm0109513
BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50473885
PNG
(CHEMBL2112618)
Show SMILES C[C@@H](CN1CCC2(C)c3ccc(O)cc3C[C@H]1C2(C)C)OCc1ccccc1
Show InChI InChI=1S/C25H33NO2/c1-18(28-17-19-8-6-5-7-9-19)16-26-13-12-25(4)22-11-10-21(27)14-20(22)15-23(26)24(25,2)3/h5-11,14,18,23,27H,12-13,15-17H2,1-4H3/t18-,23?,25?/m0/s1
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1.87E+3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from sodium channel of rat cerebral cortex synaptosomes


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50473873
PNG
(CHEMBL2111821)
Show SMILES CO[C@H](C)CN1CCC2(C)c3cccc(O)c3C[C@@H]1C2(C)C
Show InChI InChI=1S/C19H29NO2/c1-13(22-5)12-20-10-9-19(4)15-7-6-8-16(21)14(15)11-17(20)18(19,2)3/h6-8,13,17,21H,9-12H2,1-5H3/t13-,17-,19?/m1/s1
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3.31E+3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Displacement of [3H]BTX from sodium channel of rat cerebral cortex synaptosomes


J Med Chem 45: 3755-64 (2002)

More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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3.76E+3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibitory constant (Ki) was determined against human Coagulation factor Xa (fXa)


J Med Chem 45: 1757-66 (2002)


Article DOI: 10.1021/jm0109513
BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
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