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Compile Data Set for Download or QSAR

Found 419 hits with Last Name = 'penvose-yi' and Initial = 'jr'   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072528
PNG
((6S,8aS)-2-[3-(3,4-Dichloro-phenyl)-propionyl]-4-o...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccc(Cl)c(Cl)c1)C(=O)c1nccs1
Show InChI InChI=1S/C26H31Cl2N7O4S/c27-17-6-3-15(12-18(17)28)4-8-21(36)34-13-16-5-7-20(35(16)22(37)14-34)24(39)33-19(2-1-9-32-26(29)30)23(38)25-31-10-11-40-25/h3,6,10-12,16,19-20H,1-2,4-5,7-9,13-14H2,(H,33,39)(H4,29,30,32)/t16-,19?,20-/m0/s1
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0.106n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072536
PNG
((6S,8aS)-2-(3-Naphthalen-1-yl-propionyl)-4-oxo-oct...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1cccc2ccccc12)C(=O)c1nccs1
Show InChI InChI=1S/C30H35N7O4S/c31-30(32)34-14-4-9-23(27(40)29-33-15-16-42-29)35-28(41)24-12-11-21-17-36(18-26(39)37(21)24)25(38)13-10-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-8,15-16,21,23-24H,4,9-14,17-18H2,(H,35,41)(H4,31,32,34)/t21-,23?,24-/m0/s1
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0.350n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072537
PNG
((6S,8aS)-2-[3-(4-Methoxy-phenyl)-propionyl]-4-oxo-...)
Show SMILES COc1ccc(CCC(=O)N2C[C@@H]3CC[C@H](N3C(=O)C2)C(=O)NC(CCCNC(N)=N)C(=O)c2nccs2)cc1
Show InChI InChI=1S/C27H35N7O5S/c1-39-19-8-4-17(5-9-19)6-11-22(35)33-15-18-7-10-21(34(18)23(36)16-33)25(38)32-20(3-2-12-31-27(28)29)24(37)26-30-13-14-40-26/h4-5,8-9,13-14,18,20-21H,2-3,6-7,10-12,15-16H2,1H3,(H,32,38)(H4,28,29,31)/t18-,20?,21-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072527
PNG
((6S,8aS)-4-Oxo-2-(3-p-tolyl-propionyl)-octahydro-p...)
Show SMILES Cc1ccc(CCC(=O)N2C[C@@H]3CC[C@H](N3C(=O)C2)C(=O)NC(CCCNC(N)=N)C(=O)c2nccs2)cc1
Show InChI InChI=1S/C27H35N7O4S/c1-17-4-6-18(7-5-17)8-11-22(35)33-15-19-9-10-21(34(19)23(36)16-33)25(38)32-20(3-2-12-31-27(28)29)24(37)26-30-13-14-39-26/h4-7,13-14,19-21H,2-3,8-12,15-16H2,1H3,(H,32,38)(H4,28,29,31)/t19-,20?,21-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072534
PNG
((6S,8aS)-2-(3-Naphthalen-2-yl-propionyl)-4-oxo-oct...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccc2ccccc2c1)C(=O)c1nccs1
Show InChI InChI=1S/C30H35N7O4S/c31-30(32)34-13-3-6-23(27(40)29-33-14-15-42-29)35-28(41)24-11-10-22-17-36(18-26(39)37(22)24)25(38)12-8-19-7-9-20-4-1-2-5-21(20)16-19/h1-2,4-5,7,9,14-16,22-24H,3,6,8,10-13,17-18H2,(H,35,41)(H4,31,32,34)/t22-,23?,24-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072524
PNG
((6S,8aS)-4-Oxo-2-[3-(2-trifluoromethyl-phenyl)-pro...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1C(F)(F)F)C(=O)c1nccs1
Show InChI InChI=1S/C27H32F3N7O4S/c28-27(29,30)18-5-2-1-4-16(18)7-10-21(38)36-14-17-8-9-20(37(17)22(39)15-36)24(41)35-19(6-3-11-34-26(31)32)23(40)25-33-12-13-42-25/h1-2,4-5,12-13,17,19-20H,3,6-11,14-15H2,(H,35,41)(H4,31,32,34)/t17-,19?,20-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072532
PNG
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C26H33N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h1-3,5-6,13-14,18-20H,4,7-12,15-16H2,(H,31,37)(H4,27,28,30)/t18-,19?,20-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072520
PNG
((6S,8aS)-2-[3-(2-Fluoro-phenyl)-propionyl]-4-oxo-o...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1F)C(=O)c1nccs1
Show InChI InChI=1S/C26H32FN7O4S/c27-18-5-2-1-4-16(18)7-10-21(35)33-14-17-8-9-20(34(17)22(36)15-33)24(38)32-19(6-3-11-31-26(28)29)23(37)25-30-12-13-39-25/h1-2,4-5,12-13,17,19-20H,3,6-11,14-15H2,(H,32,38)(H4,28,29,31)/t17-,19?,20-/m0/s1
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0.920n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072531
PNG
((6S,8aS)-2-[(S)-2-Amino-3-(1H-indol-3-yl)-propiony...)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H]2CC[C@H](N2C(=O)C1)C(=O)NC(CCCNC(N)=N)C(=O)c1nccs1
Show InChI InChI=1S/C28H35N9O4S/c29-19(12-16-13-34-20-5-2-1-4-18(16)20)27(41)36-14-17-7-8-22(37(17)23(38)15-36)25(40)35-21(6-3-9-33-28(30)31)24(39)26-32-10-11-42-26/h1-2,4-5,10-11,13,17,19,21-22,34H,3,6-9,12,14-15,29H2,(H,35,40)(H4,30,31,33)/t17-,19-,21?,22-/m0/s1
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0.960n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072533
PNG
((6S,8aS)-4-Oxo-2-(4-phenyl-butyryl)-octahydro-pyrr...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCCc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C27H35N7O4S/c28-27(29)31-13-5-9-20(24(37)26-30-14-15-39-26)32-25(38)21-12-11-19-16-33(17-23(36)34(19)21)22(35)10-4-8-18-6-2-1-3-7-18/h1-3,6-7,14-15,19-21H,4-5,8-13,16-17H2,(H,32,38)(H4,28,29,31)/t19-,20?,21-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072530
PNG
((6S,8aS)-4-Oxo-2-phenylacetyl-octahydro-pyrrolo[1,...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C25H31N7O4S/c26-25(27)29-10-4-7-18(22(35)24-28-11-12-37-24)30-23(36)19-9-8-17-14-31(15-21(34)32(17)19)20(33)13-16-5-2-1-3-6-16/h1-3,5-6,11-12,17-19H,4,7-10,13-15H2,(H,30,36)(H4,26,27,29)/t17-,18?,19-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072519
PNG
((6S,8aS)-2-[(S)-2-Amino-3-(4-fluoro-phenyl)-propio...)
Show SMILES N[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@@H]2CC[C@H](N2C(=O)C1)C(=O)NC(CCCNC(N)=N)C(=O)c1nccs1
Show InChI InChI=1S/C26H33FN8O4S/c27-16-5-3-15(4-6-16)12-18(28)25(39)34-13-17-7-8-20(35(17)21(36)14-34)23(38)33-19(2-1-9-32-26(29)30)22(37)24-31-10-11-40-24/h3-6,10-11,17-20H,1-2,7-9,12-14,28H2,(H,33,38)(H4,29,30,32)/t17-,18-,19?,20-/m0/s1
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3n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072541
PNG
((6S,8aS)-4-Oxo-2-(3-pyridin-2-yl-propionyl)-octahy...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccn1)C(=O)c1nccs1
Show InChI InChI=1S/C25H32N8O4S/c26-25(27)30-11-3-5-18(22(36)24-29-12-13-38-24)31-23(37)19-8-7-17-14-32(15-21(35)33(17)19)20(34)9-6-16-4-1-2-10-28-16/h1-2,4,10,12-13,17-19H,3,5-9,11,14-15H2,(H,31,37)(H4,26,27,30)/t17-,18?,19-/m0/s1
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3n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072529
PNG
((6S,8aS)-2-((S)-2-Hydroxy-3-phenyl-propionyl)-4-ox...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)[C@@H](O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C26H33N7O5S/c27-26(28)30-10-4-7-18(22(36)24-29-11-12-39-24)31-23(37)19-9-8-17-14-32(15-21(35)33(17)19)25(38)20(34)13-16-5-2-1-3-6-16/h1-3,5-6,11-12,17-20,34H,4,7-10,13-15H2,(H,31,37)(H4,27,28,30)/t17-,18?,19-,20-/m0/s1
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4.40n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072535
PNG
((6S,8aS)-4-Oxo-2-(3-phenoxy-propionyl)-octahydro-p...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCOc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C26H33N7O5S/c27-26(28)30-11-4-7-19(23(36)25-29-12-14-39-25)31-24(37)20-9-8-17-15-32(16-22(35)33(17)20)21(34)10-13-38-18-5-2-1-3-6-18/h1-3,5-6,12,14,17,19-20H,4,7-11,13,15-16H2,(H,31,37)(H4,27,28,30)/t17-,19?,20-/m0/s1
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5n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072521
PNG
((6S,8aS)-4-Oxo-2-(2-phenoxy-acetyl)-octahydro-pyrr...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)COc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C25H31N7O5S/c26-25(27)29-10-4-7-18(22(35)24-28-11-12-38-24)30-23(36)19-9-8-16-13-31(14-20(33)32(16)19)21(34)15-37-17-5-2-1-3-6-17/h1-3,5-6,11-12,16,18-19H,4,7-10,13-15H2,(H,30,36)(H4,26,27,29)/t16-,18?,19-/m0/s1
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16n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072522
PNG
((6S,8aS)-2-((S)-2-Hydroxy-2-phenyl-acetyl)-4-oxo-o...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)[C@@H](O)c1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C25H31N7O5S/c26-25(27)29-10-4-7-17(21(35)23-28-11-12-38-23)30-22(36)18-9-8-16-13-31(14-19(33)32(16)18)24(37)20(34)15-5-2-1-3-6-15/h1-3,5-6,11-12,16-18,20,34H,4,7-10,13-14H2,(H,30,36)(H4,26,27,29)/t16-,17?,18-,20-/m0/s1
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16n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072538
PNG
((6S,8aS)-4-Oxo-2-(3-phenyl-propyl)-octahydro-pyrro...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CCCc3ccccc3)CC(=O)N12)C(=O)c1nccs1
Show InChI InChI=1S/C26H35N7O3S/c27-26(28)30-12-4-9-20(23(35)25-29-13-15-37-25)31-24(36)21-11-10-19-16-32(17-22(34)33(19)21)14-5-8-18-6-2-1-3-7-18/h1-3,6-7,13,15,19-21H,4-5,8-12,14,16-17H2,(H,31,36)(H4,27,28,30)/t19-,20?,21-/m0/s1
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17n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072526
PNG
((6S,8aS)-2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propi...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H]2CC[C@H](N2C(=O)C1)C(=O)NC(CCCNC(N)=N)C(=O)c1nccs1
Show InChI InChI=1S/C26H34N8O5S/c27-18(12-15-3-6-17(35)7-4-15)25(39)33-13-16-5-8-20(34(16)21(36)14-33)23(38)32-19(2-1-9-31-26(28)29)22(37)24-30-10-11-40-24/h3-4,6-7,10-11,16,18-20,35H,1-2,5,8-9,12-14,27H2,(H,32,38)(H4,28,29,31)/t16-,18-,19?,20-/m0/s1
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18n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072539
PNG
((6S,8aS)-2-(3-Cyclohexyl-propionyl)-4-oxo-octahydr...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCC1CCCCC1)C(=O)c1nccs1
Show InChI InChI=1S/C26H39N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h13-14,17-20H,1-12,15-16H2,(H,31,37)(H4,27,28,30)/t18-,19?,20-/m0/s1
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24n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072540
PNG
((6S,8aS)-2-Benzoyl-4-oxo-octahydro-pyrrolo[1,2-a]p...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)c1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C24H29N7O4S/c25-24(26)28-10-4-7-17(20(33)22-27-11-12-36-22)29-21(34)18-9-8-16-13-30(14-19(32)31(16)18)23(35)15-5-2-1-3-6-15/h1-3,5-6,11-12,16-18H,4,7-10,13-14H2,(H,29,34)(H4,25,26,28)/t16-,17?,18-/m0/s1
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25n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072525
PNG
((6S,8aS)-4-Oxo-2-(1,2,3,4-tetrahydro-isoquinoline-...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)C1Cc2ccccc2CN1)C(=O)c1nccs1
Show InChI InChI=1S/C27H34N8O4S/c28-27(29)31-9-3-6-19(23(37)25-30-10-11-40-25)33-24(38)21-8-7-18-14-34(15-22(36)35(18)21)26(39)20-12-16-4-1-2-5-17(16)13-32-20/h1-2,4-5,10-11,18-21,32H,3,6-9,12-15H2,(H,33,38)(H4,28,29,31)/t18-,19?,20?,21-/m0/s1
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32n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072518
PNG
((6S,8aS)-6-[4-Guanidino-1-(thiazole-2-carbonyl)-bu...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)OCc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C25H31N7O5S/c26-24(27)29-10-4-7-18(21(34)23-28-11-12-38-23)30-22(35)19-9-8-17-13-31(14-20(33)32(17)19)25(36)37-15-16-5-2-1-3-6-16/h1-3,5-6,11-12,17-19H,4,7-10,13-15H2,(H,30,35)(H4,26,27,29)/t17-,18?,19-/m0/s1
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50n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072523
PNG
((6S,8aS)-4-Oxo-hexahydro-pyrrolo[1,2-a]pyrazine-2,...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)NCc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C25H32N8O4S/c26-24(27)29-10-4-7-18(21(35)23-28-11-12-38-23)31-22(36)19-9-8-17-14-32(15-20(34)33(17)19)25(37)30-13-16-5-2-1-3-6-16/h1-3,5-6,11-12,17-19H,4,7-10,13-15H2,(H,30,37)(H,31,36)(H4,26,27,29)/t17-,18?,19-/m0/s1
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58n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072531
PNG
((6S,8aS)-2-[(S)-2-Amino-3-(1H-indol-3-yl)-propiony...)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H]2CC[C@H](N2C(=O)C1)C(=O)NC(CCCNC(N)=N)C(=O)c1nccs1
Show InChI InChI=1S/C28H35N9O4S/c29-19(12-16-13-34-20-5-2-1-4-18(16)20)27(41)36-14-17-7-8-22(37(17)23(38)15-36)25(40)35-21(6-3-9-33-28(30)31)24(39)26-32-10-11-42-26/h1-2,4-5,10-11,13,17,19,21-22,34H,3,6-9,12,14-15,29H2,(H,35,40)(H4,30,31,33)/t17-,19-,21?,22-/m0/s1
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75n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072522
PNG
((6S,8aS)-2-((S)-2-Hydroxy-2-phenyl-acetyl)-4-oxo-o...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)[C@@H](O)c1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C25H31N7O5S/c26-25(27)29-10-4-7-17(21(35)23-28-11-12-38-23)30-22(36)18-9-8-16-13-31(14-19(33)32(16)18)24(37)20(34)15-5-2-1-3-6-15/h1-3,5-6,11-12,16-18,20,34H,4,7-10,13-14H2,(H,30,36)(H4,26,27,29)/t16-,17?,18-,20-/m0/s1
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84n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072526
PNG
((6S,8aS)-2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propi...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H]2CC[C@H](N2C(=O)C1)C(=O)NC(CCCNC(N)=N)C(=O)c1nccs1
Show InChI InChI=1S/C26H34N8O5S/c27-18(12-15-3-6-17(35)7-4-15)25(39)33-13-16-5-8-20(34(16)21(36)14-33)23(38)32-19(2-1-9-31-26(28)29)22(37)24-30-10-11-40-24/h3-4,6-7,10-11,16,18-20,35H,1-2,5,8-9,12-14,27H2,(H,32,38)(H4,28,29,31)/t16-,18-,19?,20-/m0/s1
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160n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50004656
PNG
((2-Carbamoyloxy-ethyl)-trimethyl-ammonium | (2-Car...)
Show SMILES C[N+](C)(C)CCOC(N)=O
Show InChI InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1
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n/an/a 0.400n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity at human muscarinic receptor m4 by the displacement of [3H]NMS radioligand using membranes from trans...


Bioorg Med Chem Lett 8: 1991-6 (1999)


BindingDB Entry DOI: 10.7270/Q2FB53F2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50241132
PNG
(3-Hydroxy-2-phenyl-propionic acid 9-methyl-3-oxa-9...)
Show SMILES C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 |r,TLB:9:8:4.5.6:1,9:10:4.5.6:1,THB:11:5:1:8.10|
Show InChI InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity at human muscarinic receptor m3 by the displacement of [3H]NMS radioligand using membranes from trans...


Bioorg Med Chem Lett 8: 1991-6 (1999)


BindingDB Entry DOI: 10.7270/Q2FB53F2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM81462
PNG
((R)-Trihexyphenidyl | (S)-Trihexyphenidyl | Benzhe...)
Show SMILES OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
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n/an/a 1.30n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
Evaluated for its binding affinity at human muscarinic receptor m1 by displacement of [3H]NMS binding using membranes in transfected chinese hamster ...


Bioorg Med Chem Lett 8: 1991-6 (1999)


BindingDB Entry DOI: 10.7270/Q2FB53F2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50241132
PNG
(3-Hydroxy-2-phenyl-propionic acid 9-methyl-3-oxa-9...)
Show SMILES C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 |r,TLB:9:8:4.5.6:1,9:10:4.5.6:1,THB:11:5:1:8.10|
Show InChI InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity at human muscarinic receptor m1 by displacement of [3H]-NMS radioligand using membranes in transfecte...


Bioorg Med Chem Lett 8: 1991-6 (1999)


BindingDB Entry DOI: 10.7270/Q2FB53F2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM50241132
PNG
(3-Hydroxy-2-phenyl-propionic acid 9-methyl-3-oxa-9...)
Show SMILES C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 |r,TLB:9:8:4.5.6:1,9:10:4.5.6:1,THB:11:5:1:8.10|
Show InChI InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1
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n/an/a 2.30n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity at human muscarinic receptor m5 by the displacement of [3H]-NMS radioligand using membranes from tran...


Bioorg Med Chem Lett 8: 1991-6 (1999)


BindingDB Entry DOI: 10.7270/Q2FB53F2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50241132
PNG
(3-Hydroxy-2-phenyl-propionic acid 9-methyl-3-oxa-9...)
Show SMILES C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 |r,TLB:9:8:4.5.6:1,9:10:4.5.6:1,THB:11:5:1:8.10|
Show InChI InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1
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n/an/a 2.30n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity at human muscarinic receptor m4 by the displacement of [3H]NMS radioligand using membranes from trans...


Bioorg Med Chem Lett 8: 1991-6 (1999)


BindingDB Entry DOI: 10.7270/Q2FB53F2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50004656
PNG
((2-Carbamoyloxy-ethyl)-trimethyl-ammonium | (2-Car...)
Show SMILES C[N+](C)(C)CCOC(N)=O
Show InChI InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1
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n/an/a 3.80n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity at human muscarinic receptor m2 by displacement of [3H]NMS radioligand using membranes from transfect...


Bioorg Med Chem Lett 8: 1991-6 (1999)


BindingDB Entry DOI: 10.7270/Q2FB53F2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50241132
PNG
(3-Hydroxy-2-phenyl-propionic acid 9-methyl-3-oxa-9...)
Show SMILES C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 |r,TLB:9:8:4.5.6:1,9:10:4.5.6:1,THB:11:5:1:8.10|
Show InChI InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1
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n/an/a 4.30n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity at human muscarinic receptor m2 by displacement of [3H]NMS radioligand using membranes from transfect...


Bioorg Med Chem Lett 8: 1991-6 (1999)


BindingDB Entry DOI: 10.7270/Q2FB53F2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM81462
PNG
((R)-Trihexyphenidyl | (S)-Trihexyphenidyl | Benzhe...)
Show SMILES OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
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n/an/a 6.70n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
Evaluated for its binding affinity at human muscarinic receptor m4 by the displacement of [3H]NMS binding using membranes from transfected chinese ha...


Bioorg Med Chem Lett 8: 1991-6 (1999)


BindingDB Entry DOI: 10.7270/Q2FB53F2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50073501
PNG
(1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-car...)
Show SMILES CCN1CCC(=C(C1)C(=O)OCCc1ccc(C)cc1)c1ccccc1 |c:5|
Show InChI InChI=1S/C23H27NO2/c1-3-24-15-13-21(20-7-5-4-6-8-20)22(17-24)23(25)26-16-14-19-11-9-18(2)10-12-19/h4-12H,3,13-17H2,1-2H3
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n/an/a 8.80n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells


J Med Chem 42: 356-63 (1999)


Article DOI: 10.1021/jm980067l
BindingDB Entry DOI: 10.7270/Q2KS6S7R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50073492
PNG
(1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-car...)
Show SMILES CCN1CCC(=C(C1)C(=O)OCCc1ccccc1)c1ccccc1 |c:5|
Show InChI InChI=1S/C22H25NO2/c1-2-23-15-13-20(19-11-7-4-8-12-19)21(17-23)22(24)25-16-14-18-9-5-3-6-10-18/h3-12H,2,13-17H2,1H3
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n/an/a 9.60n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells


J Med Chem 42: 356-63 (1999)


Article DOI: 10.1021/jm980067l
BindingDB Entry DOI: 10.7270/Q2KS6S7R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM81462
PNG
((R)-Trihexyphenidyl | (S)-Trihexyphenidyl | Benzhe...)
Show SMILES OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
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n/an/a 10n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
Evaluated for its binding affinity at human muscarinic receptor m5 by the displacement of [3H]NMS binding using membranes from transfected chinese ha...


Bioorg Med Chem Lett 8: 1991-6 (1999)


BindingDB Entry DOI: 10.7270/Q2FB53F2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50073465
PNG
(1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-car...)
Show SMILES CCCCCCCCCOC(=O)C1=C(CCN(CC)C1)c1ccccc1 |t:12|
Show InChI InChI=1S/C23H35NO2/c1-3-5-6-7-8-9-13-18-26-23(25)22-19-24(4-2)17-16-21(22)20-14-11-10-12-15-20/h10-12,14-15H,3-9,13,16-19H2,1-2H3
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n/an/a 12n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells


J Med Chem 42: 356-63 (1999)


Article DOI: 10.1021/jm980067l
BindingDB Entry DOI: 10.7270/Q2KS6S7R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50073488
PNG
(1-Ethyl-4-phenyl-1,2,3,6-tetrahydro-pyridine-3-car...)
Show SMILES CCN1CC=C(C(C1)C(=O)OCc1ccccc1)c1ccccc1 |c:4|
Show InChI InChI=1S/C21H23NO2/c1-2-22-14-13-19(18-11-7-4-8-12-18)20(15-22)21(23)24-16-17-9-5-3-6-10-17/h3-13,20H,2,14-16H2,1H3
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n/an/a 13n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells


J Med Chem 42: 356-63 (1999)


Article DOI: 10.1021/jm980067l
BindingDB Entry DOI: 10.7270/Q2KS6S7R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50216130
PNG
(CHEMBL3349343)
Show SMILES [I-].CCOC(=O)C1=C(C)[N+](C)(C)c2ccc3OC4N(CCc5cc(OC)ccc45)Cc3c12 |c:5|
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n/an/a 13n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity at human muscarinic receptor m1 by displacement of [3H]NMS radioligand using membranes from transfect...


Bioorg Med Chem Lett 8: 1991-6 (1999)


BindingDB Entry DOI: 10.7270/Q2FB53F2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50073454
PNG
(1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-car...)
Show SMILES CCN1CCC(=C(C1)C(=O)OCC1CCCCC1)c1ccccc1 |c:5|
Show InChI InChI=1S/C21H29NO2/c1-2-22-14-13-19(18-11-7-4-8-12-18)20(15-22)21(23)24-16-17-9-5-3-6-10-17/h4,7-8,11-12,17H,2-3,5-6,9-10,13-16H2,1H3
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n/an/a 15n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells


J Med Chem 42: 356-63 (1999)


Article DOI: 10.1021/jm980067l
BindingDB Entry DOI: 10.7270/Q2KS6S7R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50073479
PNG
(1-Ethyl-4-phenyl-1,2,3,6-tetrahydro-pyridine-3-car...)
Show SMILES CCN1CC=C(C(C1)C(=O)OC1CCCCC1)c1ccccc1 |c:4|
Show InChI InChI=1S/C20H27NO2/c1-2-21-14-13-18(16-9-5-3-6-10-16)19(15-21)20(22)23-17-11-7-4-8-12-17/h3,5-6,9-10,13,17,19H,2,4,7-8,11-12,14-15H2,1H3
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n/an/a 17n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells


J Med Chem 42: 356-63 (1999)


Article DOI: 10.1021/jm980067l
BindingDB Entry DOI: 10.7270/Q2KS6S7R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50073503
PNG
(1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-car...)
Show SMILES CCN1CCC(=C(C1)C(=O)OC1CCCCC1)c1ccccc1 |c:5|
Show InChI InChI=1S/C20H27NO2/c1-2-21-14-13-18(16-9-5-3-6-10-16)19(15-21)20(22)23-17-11-7-4-8-12-17/h3,5-6,9-10,17H,2,4,7-8,11-15H2,1H3
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n/an/a 18n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells


J Med Chem 42: 356-63 (1999)


Article DOI: 10.1021/jm980067l
BindingDB Entry DOI: 10.7270/Q2KS6S7R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50076089
PNG
((3S,3aR,4R,4aS,8aR,9aS)-3-Methyl-4-[2-((R)-1-methy...)
Show SMILES C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
Show InChI InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
Evaluated for its binding affinity at human muscarinic receptor m2 by displacement of [3H]NMS binding using membranes from transfected chinese hamste...


Bioorg Med Chem Lett 8: 1991-6 (1999)


BindingDB Entry DOI: 10.7270/Q2FB53F2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM81462
PNG
((R)-Trihexyphenidyl | (S)-Trihexyphenidyl | Benzhe...)
Show SMILES OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
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n/an/a 19n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
Evaluated for its binding affinity at human muscarinic receptor m2 by displacement of [3H]NMS binding using membranes from transfected chinese hamste...


Bioorg Med Chem Lett 8: 1991-6 (1999)


BindingDB Entry DOI: 10.7270/Q2FB53F2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50073487
PNG
(1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-car...)
Show SMILES CCCCCCCCCCOC(=O)C1=C(CCN(CC)C1)c1ccccc1 |t:13|
Show InChI InChI=1S/C24H37NO2/c1-3-5-6-7-8-9-10-14-19-27-24(26)23-20-25(4-2)18-17-22(23)21-15-12-11-13-16-21/h11-13,15-16H,3-10,14,17-20H2,1-2H3
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n/an/a 21n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells


J Med Chem 42: 356-63 (1999)


Article DOI: 10.1021/jm980067l
BindingDB Entry DOI: 10.7270/Q2KS6S7R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50073469
PNG
(1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-car...)
Show SMILES CCCCCCCCOC(=O)C1=C(CCN(CC)C1)c1ccccc1 |t:11|
Show InChI InChI=1S/C22H33NO2/c1-3-5-6-7-8-12-17-25-22(24)21-18-23(4-2)16-15-20(21)19-13-10-9-11-14-19/h9-11,13-14H,3-8,12,15-18H2,1-2H3
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n/an/a 22n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells


J Med Chem 42: 356-63 (1999)


Article DOI: 10.1021/jm980067l
BindingDB Entry DOI: 10.7270/Q2KS6S7R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50073465
PNG
(1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-car...)
Show SMILES CCCCCCCCCOC(=O)C1=C(CCN(CC)C1)c1ccccc1 |t:12|
Show InChI InChI=1S/C23H35NO2/c1-3-5-6-7-8-9-13-18-26-23(25)22-19-24(4-2)17-16-21(22)20-14-11-10-12-15-20/h10-12,14-15H,3-9,13,16-19H2,1-2H3
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n/an/a 22n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells


J Med Chem 42: 356-63 (1999)


Article DOI: 10.1021/jm980067l
BindingDB Entry DOI: 10.7270/Q2KS6S7R
More data for this
Ligand-Target Pair
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