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Compile Data Set for Download or QSAR

Found 44 hits from BioChem Therapeutic Inc.   
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
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076511
PNG
((3R,6R,8aS)-8a-Methyl-5-oxo-6-(3-phenyl-propyl)-he...)
Show SMILES C[C@]12CC[C@@H](CCCc3ccccc3)C(=O)N1[C@@H](CS2)C(=O)NC(CCCNC([NH3+])=N)C(=O)c1nccs1
Show InChI InChI=1S/C27H36N6O3S2/c1-27-13-12-19(10-5-9-18-7-3-2-4-8-18)25(36)33(27)21(17-38-27)23(35)32-20(11-6-14-31-26(28)29)22(34)24-30-15-16-37-24/h2-4,7-8,15-16,19-21H,5-6,9-14,17H2,1H3,(H,32,35)(H4,28,29,31)/p+1/t19-,20?,21+,27+/m1/s1
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2n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin.( Fast moving component on HPLC)


Bioorg Med Chem Lett 9: 913-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00130-4
BindingDB Entry DOI: 10.7270/Q2V98780
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076511
PNG
((3R,6R,8aS)-8a-Methyl-5-oxo-6-(3-phenyl-propyl)-he...)
Show SMILES C[C@]12CC[C@@H](CCCc3ccccc3)C(=O)N1[C@@H](CS2)C(=O)NC(CCCNC([NH3+])=N)C(=O)c1nccs1
Show InChI InChI=1S/C27H36N6O3S2/c1-27-13-12-19(10-5-9-18-7-3-2-4-8-18)25(36)33(27)21(17-38-27)23(35)32-20(11-6-14-31-26(28)29)22(34)24-30-15-16-37-24/h2-4,7-8,15-16,19-21H,5-6,9-14,17H2,1H3,(H,32,35)(H4,28,29,31)/p+1/t19-,20?,21+,27+/m1/s1
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6n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin.(Slow moving component on HPLC)


Bioorg Med Chem Lett 9: 913-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00130-4
BindingDB Entry DOI: 10.7270/Q2V98780
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076509
PNG
((3R,6S,8aS)-6-Benzyl-5-oxo-hexahydro-thiazolo[3,2-...)
Show SMILES [NH3+]C(=N)NCCCC(NC(=O)[C@@H]1CS[C@H]2CC[C@@H](Cc3ccccc3)C(=O)N12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H32N6O3S2/c29-28(30)31-14-6-10-20(24(35)26-33-19-9-4-5-11-22(19)39-26)32-25(36)21-16-38-23-13-12-18(27(37)34(21)23)15-17-7-2-1-3-8-17/h1-5,7-9,11,18,20-21,23H,6,10,12-16H2,(H,32,36)(H4,29,30,31)/p+1/t18-,20?,21-,23-/m0/s1
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8n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin.


Bioorg Med Chem Lett 9: 913-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00130-4
BindingDB Entry DOI: 10.7270/Q2V98780
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076507
PNG
((3R,6S,8aS)-8a-Methyl-5-oxo-6-(2-trifluoromethyl-q...)
Show SMILES C[C@]12CC[C@H](C(=O)N1[C@@H](CS2)C(=O)NC(CCCNC([NH3+])=N)C(=O)c1nccs1)c1ccc2nc(ccc2c1)C(F)(F)F
Show InChI InChI=1S/C28H30F3N7O3S2/c1-27-9-8-17(15-4-6-18-16(13-15)5-7-21(36-18)28(29,30)31)25(41)38(27)20(14-43-27)23(40)37-19(3-2-10-35-26(32)33)22(39)24-34-11-12-42-24/h4-7,11-13,17,19-20H,2-3,8-10,14H2,1H3,(H,37,40)(H4,32,33,35)/p+1/t17-,19?,20-,27-/m0/s1
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10n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin.


Bioorg Med Chem Lett 9: 913-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00130-4
BindingDB Entry DOI: 10.7270/Q2V98780
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076506
PNG
((3R,6S,8aS)-6-Benzyl-8a-methyl-5-oxo-hexahydro-thi...)
Show SMILES C[C@]12CC[C@@H](Cc3ccccc3)C(=O)N1[C@@H](CS2)C(=O)NC(CCCNC([NH3+])=N)C(=O)c1nccs1
Show InChI InChI=1S/C25H32N6O3S2/c1-25-10-9-17(14-16-6-3-2-4-7-16)23(34)31(25)19(15-36-25)21(33)30-18(8-5-11-29-24(26)27)20(32)22-28-12-13-35-22/h2-4,6-7,12-13,17-19H,5,8-11,14-15H2,1H3,(H,30,33)(H4,26,27,29)/p+1/t17-,18?,19-,25-/m0/s1
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16n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin.


Bioorg Med Chem Lett 9: 913-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00130-4
BindingDB Entry DOI: 10.7270/Q2V98780
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076513
PNG
((3R,6S,8aS)-6-Benzyl-8a-methyl-5-oxo-hexahydro-thi...)
Show SMILES C[C@]12CC[C@@H](Cc3ccccc3)C(=O)N1[C@@H](CS2)C(=O)NC(CCCNC([NH3+])=N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H34N6O3S2/c1-29-14-13-19(16-18-8-3-2-4-9-18)27(38)35(29)22(17-39-29)25(37)33-21(11-7-15-32-28(30)31)24(36)26-34-20-10-5-6-12-23(20)40-26/h2-6,8-10,12,19,21-22H,7,11,13-17H2,1H3,(H,33,37)(H4,30,31,32)/p+1/t19-,21?,22-,29-/m0/s1
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18n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin.


Bioorg Med Chem Lett 9: 913-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00130-4
BindingDB Entry DOI: 10.7270/Q2V98780
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076505
PNG
((3R,6S,8aS)-8a-Methyl-5-oxo-6-(2-trifluoromethyl-q...)
Show SMILES C[C@]12CC[C@H](C(=O)N1[C@@H](CS2)C(=O)NC(CCCNC([NH3+])=N)C(=O)c1nc2ccccc2s1)c1ccc2nc(ccc2c1)C(F)(F)F
Show InChI InChI=1S/C32H32F3N7O3S2/c1-31-13-12-19(17-8-10-20-18(15-17)9-11-25(39-20)32(33,34)35)29(45)42(31)23(16-46-31)27(44)40-22(6-4-14-38-30(36)37)26(43)28-41-21-5-2-3-7-24(21)47-28/h2-3,5,7-11,15,19,22-23H,4,6,12-14,16H2,1H3,(H,40,44)(H4,36,37,38)/p+1/t19-,22?,23-,31-/m0/s1
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18n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin.


Bioorg Med Chem Lett 9: 913-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00130-4
BindingDB Entry DOI: 10.7270/Q2V98780
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076508
PNG
((3R,6S,8aS)-8a-Methyl-5-oxo-6-(3-phenyl-propyl)-he...)
Show SMILES C[C@]12CC[C@H](CCCc3ccccc3)C(=O)N1[C@@H](CS2)C(=O)NC(CCCNC([NH3+])=N)C(=O)c1nccs1
Show InChI InChI=1S/C27H36N6O3S2/c1-27-13-12-19(10-5-9-18-7-3-2-4-8-18)25(36)33(27)21(17-38-27)23(35)32-20(11-6-14-31-26(28)29)22(34)24-30-15-16-37-24/h2-4,7-8,15-16,19-21H,5-6,9-14,17H2,1H3,(H,32,35)(H4,28,29,31)/p+1/t19-,20?,21-,27-/m0/s1
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100n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin.


Bioorg Med Chem Lett 9: 913-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00130-4
BindingDB Entry DOI: 10.7270/Q2V98780
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076504
PNG
((3R,6R,8aS)-8a-Methyl-5-oxo-6-(2-trifluoromethyl-q...)
Show SMILES C[C@]12CC[C@@H](C(=O)N1[C@@H](CS2)C(=O)NC(CCCNC([NH3+])=N)C(=O)c1nccs1)c1ccc2nc(ccc2c1)C(F)(F)F
Show InChI InChI=1S/C28H30F3N7O3S2/c1-27-9-8-17(15-4-6-18-16(13-15)5-7-21(36-18)28(29,30)31)25(41)38(27)20(14-43-27)23(40)37-19(3-2-10-35-26(32)33)22(39)24-34-11-12-42-24/h4-7,11-13,17,19-20H,2-3,8-10,14H2,1H3,(H,37,40)(H4,32,33,35)/p+1/t17-,19?,20+,27+/m1/s1
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150n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin.


Bioorg Med Chem Lett 9: 913-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00130-4
BindingDB Entry DOI: 10.7270/Q2V98780
More data for this
Ligand-Target Pair
Prothrombin


(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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076512
PNG
((3R,6R,8aS)-8a-Methyl-5-oxo-6-phenethyl-hexahydro-...)
Show SMILES C[C@]12CC[C@@H](CCc3ccccc3)C(=O)N1[C@@H](CS2)C(=O)NC(CCCNC([NH3+])=N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C30H36N6O3S2/c1-30-16-15-20(14-13-19-8-3-2-4-9-19)28(39)36(30)23(18-40-30)26(38)34-22(11-7-17-33-29(31)32)25(37)27-35-21-10-5-6-12-24(21)41-27/h2-6,8-10,12,20,22-23H,7,11,13-18H2,1H3,(H,34,38)(H4,31,32,33)/p+1/t20-,22?,23+,30+/m1/s1
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235n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin.


Bioorg Med Chem Lett 9: 913-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00130-4
BindingDB Entry DOI: 10.7270/Q2V98780
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076503
PNG
((3R,6S,8aS)-8a-Methyl-5-oxo-6-phenethyl-hexahydro-...)
Show SMILES C[C@]12CC[C@H](CCc3ccccc3)C(=O)N1[C@@H](CS2)C(=O)NC(CCCNC([NH3+])=N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C30H36N6O3S2/c1-30-16-15-20(14-13-19-8-3-2-4-9-19)28(39)36(30)23(18-40-30)26(38)34-22(11-7-17-33-29(31)32)25(37)27-35-21-10-5-6-12-24(21)41-27/h2-6,8-10,12,20,22-23H,7,11,13-18H2,1H3,(H,34,38)(H4,31,32,33)/p+1/t20-,22?,23-,30-/m0/s1
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550n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin.


Bioorg Med Chem Lett 9: 913-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00130-4
BindingDB Entry DOI: 10.7270/Q2V98780
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076510
PNG
((3R,6R,8aS)-6-Benzyl-5-oxo-hexahydro-thiazolo[3,2-...)
Show SMILES [NH3+]C(=N)NCCCC(NC(=O)[C@@H]1CS[C@H]2CC[C@H](Cc3ccccc3)C(=O)N12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H32N6O3S2/c29-28(30)31-14-6-10-20(24(35)26-33-19-9-4-5-11-22(19)39-26)32-25(36)21-16-38-23-13-12-18(27(37)34(21)23)15-17-7-2-1-3-8-17/h1-5,7-9,11,18,20-21,23H,6,10,12-16H2,(H,32,36)(H4,29,30,31)/p+1/t18-,20?,21+,23+/m1/s1
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1.11E+3n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin.


Bioorg Med Chem Lett 9: 913-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00130-4
BindingDB Entry DOI: 10.7270/Q2V98780
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50002692
PNG
((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Ability to inhibit the HIV-1 reverse transcriptase in cord blood mononuclear cells.


J Med Chem 38: 1-4 (1995)


Article DOI: 10.1021/jm00001a001
BindingDB Entry DOI: 10.7270/Q2VD6XHP
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50035784
PNG
(4-Amino-5-fluoro-1-((3R,5R)-5-hydroxymethyl-tetrah...)
Show SMILES Nc1nc(=O)n(cc1F)[C@H]1CS[C@@H](CO)C1
Show InChI InChI=1S/C9H12FN3O2S/c10-7-2-13(9(15)12-8(7)11)5-1-6(3-14)16-4-5/h2,5-6,14H,1,3-4H2,(H2,11,12,15)/t5-,6-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Ability to inhibit the HIV-1 reverse transcriptase in cord blood mononuclear cells.


J Med Chem 38: 1-4 (1995)


Article DOI: 10.1021/jm00001a001
BindingDB Entry DOI: 10.7270/Q2VD6XHP
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50035787
PNG
(4-Amino-5-fluoro-1-((2S,5R)-5-hydroxymethyl-tetrah...)
Show SMILES Nc1nc(=O)n(cc1F)[C@@H]1CC[C@H](CO)S1
Show InChI InChI=1S/C9H12FN3O2S/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h3,5,7,14H,1-2,4H2,(H2,11,12,15)/t5-,7+/m1/s1
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n/an/a 250n/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Ability to inhibit the HIV-1 reverse transcriptase in cord blood mononuclear cells.


J Med Chem 38: 1-4 (1995)


Article DOI: 10.1021/jm00001a001
BindingDB Entry DOI: 10.7270/Q2VD6XHP
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50035785
PNG
(4-Amino-1-((2S,5R)-5-hydroxymethyl-tetrahydro-thio...)
Show SMILES Nc1ccn([C@@H]2CC[C@H](CO)S2)c(=O)n1
Show InChI InChI=1S/C9H13N3O2S/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m1/s1
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n/an/a 287n/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Ability to inhibit the HIV-1 reverse transcriptase in cord blood mononuclear cells.


J Med Chem 38: 1-4 (1995)


Article DOI: 10.1021/jm00001a001
BindingDB Entry DOI: 10.7270/Q2VD6XHP
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50035786
PNG
(4-Amino-1-((3R,5R)-5-hydroxymethyl-tetrahydro-thio...)
Show SMILES Nc1ccn([C@H]2CS[C@@H](CO)C2)c(=O)n1
Show InChI InChI=1S/C9H13N3O2S/c10-8-1-2-12(9(14)11-8)6-3-7(4-13)15-5-6/h1-2,6-7,13H,3-5H2,(H2,10,11,14)/t6-,7-/m1/s1
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n/an/a 355n/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Ability to inhibit the HIV-1 reverse transcriptase in cord blood mononuclear cells.


J Med Chem 38: 1-4 (1995)


Article DOI: 10.1021/jm00001a001
BindingDB Entry DOI: 10.7270/Q2VD6XHP
More data for this
Ligand-Target Pair