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Compile Data Set for Download or QSAR

Found 766 hits with Last Name = 'augelli-szafran' and Initial = 'ce'   
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)


Article DOI: 10.1016/s0960-894x(98)00550-2
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)


Article DOI: 10.1016/s0960-894x(98)00550-2
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)


Article DOI: 10.1016/s0960-894x(98)00550-2
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)


Article DOI: 10.1016/s0960-894x(98)00550-2
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)


Article DOI: 10.1016/s0960-894x(98)00550-2
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)


Article DOI: 10.1016/s0960-894x(98)00550-2
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)


Article DOI: 10.1016/s0960-894x(98)00550-2
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)


Article DOI: 10.1016/s0960-894x(98)00550-2
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)


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


(Homo sapiens (Human))
BDBM50080924
PNG
(CHEMBL83260 | N-[(S)-1-(1-Carbamimidoyl-piperidin-...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3Cl)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C34H40ClN7O4S/c35-26-13-5-4-12-25(26)19-28-33(46)40(15-6-10-23-8-2-1-3-9-23)22-30(44)42(28)21-29(43)39-27(31(45)32-38-14-17-47-32)18-24-11-7-16-41(20-24)34(36)37/h1-5,8-9,12-14,17,24,27-28H,6-7,10-11,15-16,18-22H2,(H3,36,37)(H,39,43)/t24?,27-,28+/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 2503-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00419-9
BindingDB Entry DOI: 10.7270/Q2028QRW
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)


Article DOI: 10.1016/s0960-894x(98)00550-2
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)


Article DOI: 10.1016/s0960-894x(98)00550-2
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)


Article DOI: 10.1016/s0960-894x(98)00550-2
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)


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


(Homo sapiens (Human))
BDBM50080911
PNG
(2-((S)-4-Benzyl-2-naphthalen-2-ylmethyl-3,6-dioxo-...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@@H](Cc3ccc4ccccc4c3)C(=O)N(Cc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C36H39N7O4S/c37-36(38)41-15-6-9-26(21-41)18-29(33(46)34-39-14-16-48-34)40-31(44)22-43-30(19-25-12-13-27-10-4-5-11-28(27)17-25)35(47)42(23-32(43)45)20-24-7-2-1-3-8-24/h1-5,7-8,10-14,16-17,26,29-30H,6,9,15,18-23H2,(H3,37,38)(H,40,44)/t26?,29-,30-/m0/s1
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3.5n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined


Bioorg Med Chem Lett 9: 2503-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00419-9
BindingDB Entry DOI: 10.7270/Q2028QRW
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)


Article DOI: 10.1016/s0960-894x(98)00550-2
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)


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


(Rattus norvegicus (Rat))
BDBM50084137
PNG
(2-Methyl-6-(phenylethynyl)pyridine | 2-Methyl-6-ph...)
Show SMILES Cc1cccc(n1)C#Cc1ccccc1
Show InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
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5.70n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor in rat brain


Bioorg Med Chem Lett 17: 4415-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.030
BindingDB Entry DOI: 10.7270/Q28G8KDC
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50080920
PNG
(CHEMBL313769 | N-[(S)-1-(1-Carbamimidoyl-piperidin...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C34H39Cl2N7O4S/c35-25-11-10-23(16-26(25)36)18-28-33(47)41(13-4-8-22-6-2-1-3-7-22)21-30(45)43(28)20-29(44)40-27(31(46)32-39-12-15-48-32)17-24-9-5-14-42(19-24)34(37)38/h1-3,6-7,10-12,15-16,24,27-28H,4-5,8-9,13-14,17-21H2,(H3,37,38)(H,40,44)/t24?,27-,28+/m0/s1
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8n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 2503-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00419-9
BindingDB Entry DOI: 10.7270/Q2028QRW
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)


Article DOI: 10.1016/s0960-894x(98)00550-2
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)


Article DOI: 10.1016/s0960-894x(98)00550-2
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)


Article DOI: 10.1016/s0960-894x(98)00550-2
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)


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


(Homo sapiens (Human))
BDBM50080916
PNG
(CHEMBL84084 | N-[(S)-1-(1-Carbamimidoyl-piperidin-...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3cccc(Cl)c3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C34H40ClN7O4S/c35-26-12-4-9-24(17-26)19-28-33(46)40(14-5-10-23-7-2-1-3-8-23)22-30(44)42(28)21-29(43)39-27(31(45)32-38-13-16-47-32)18-25-11-6-15-41(20-25)34(36)37/h1-4,7-9,12-13,16-17,25,27-28H,5-6,10-11,14-15,18-22H2,(H3,36,37)(H,39,43)/t25?,27-,28+/m0/s1
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20n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 2503-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00419-9
BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50216746
PNG
(3-fluoro-5-(2-methylquinolin-7-yl)benzonitrile | C...)
Show SMILES Cc1ccc2ccc(cc2n1)-c1cc(F)cc(c1)C#N
Show InChI InChI=1S/C17H11FN2/c1-11-2-3-13-4-5-14(9-17(13)20-11)15-6-12(10-19)7-16(18)8-15/h2-9H,1H3
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22n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor in rat brain


Bioorg Med Chem Lett 17: 4415-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.030
BindingDB Entry DOI: 10.7270/Q28G8KDC
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)


Article DOI: 10.1016/s0960-894x(98)00550-2
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)


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


(Homo sapiens (Human))
BDBM50080915
PNG
(2-((R)-2-Benzyl-4-butyl-3,6-dioxo-piperazin-1-yl)-...)
Show SMILES CCCCN1CC(=O)N(CC(=O)N[C@@H](CC2CCCN(C2)C(N)=N)C(=O)c2nccs2)[C@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C29H39N7O4S/c1-2-3-12-34-19-25(38)36(23(28(34)40)16-20-8-5-4-6-9-20)18-24(37)33-22(26(39)27-32-11-14-41-27)15-21-10-7-13-35(17-21)29(30)31/h4-6,8-9,11,14,21-23H,2-3,7,10,12-13,15-19H2,1H3,(H3,30,31)(H,33,37)/t21?,22-,23+/m0/s1
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32n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 2503-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00419-9
BindingDB Entry DOI: 10.7270/Q2028QRW
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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23345
PNG
(1-(3,4-dichlorophenyl)-2-{4,6-dimethoxy-12-oxo-11,...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4ccc(Cl)c(Cl)c4)C3=O)c2c(OC)c1
Show InChI InChI=1/C25H24Cl2N2O5/c1-33-15-10-13-8-9-28-22(21(13)20(12-15)34-2)18-4-3-5-19(24(28)31)29(18)25(32)23(30)14-6-7-16(26)17(27)11-14/h6-7,10-12,18-19,22H,3-5,8-9H2,1-2H3
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34 -41.2n/an/an/an/an/a8.015



Pfizer Inc



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23346
PNG
(1-{4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3...)
Show SMILES COc1cc(OC)cc(c1)C(=O)C(=O)N1C2CCCC1C(=O)N1CCc3cc(OC)cc(OC)c3C21
Show InChI InChI=1/C27H30N2O7/c1-33-17-11-16(12-18(13-17)34-2)25(30)27(32)29-20-6-5-7-21(29)26(31)28-9-8-15-10-19(35-3)14-22(36-4)23(15)24(20)28/h10-14,20-21,24H,5-9H2,1-4H3
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34 -41.2n/an/an/an/an/a8.015



Pfizer Inc



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23347
PNG
(1-(3-chlorophenyl)-2-{4,6-dimethoxy-12-oxo-11,17-d...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4cccc(Cl)c4)C3=O)c2c(OC)c1
Show InChI InChI=1/C25H25ClN2O5/c1-32-17-12-14-9-10-27-22(21(14)20(13-17)33-2)18-7-4-8-19(24(27)30)28(18)25(31)23(29)15-5-3-6-16(26)11-15/h3,5-6,11-13,18-19,22H,4,7-10H2,1-2H3
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46 -40.5n/an/an/an/an/a8.015



Pfizer Inc



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23397
PNG
(4-(3,5-dimethoxyphenyl)-13-[2-oxo-2-(3,4,5-trimeth...)
Show SMILES COc1cc(OC)cc(c1)N1C=C2C3CCCC(N3C(=O)C(=O)c3cc(OC)c(OC)c(OC)c3)C(=O)N2CC1=O
Show InChI InChI=1/C29H31N3O9/c1-37-18-11-17(12-19(13-18)38-2)30-14-22-20-7-6-8-21(28(35)31(22)15-25(30)33)32(20)29(36)26(34)16-9-23(39-3)27(41-5)24(10-16)40-4/h9-14,20-21H,6-8,15H2,1-5H3
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54n/an/an/an/an/an/an/an/a



Pfizer Inc



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23372
PNG
(17-[(3-bromobenzene)sulfonyl]-4,6-dimethoxy-11,17-...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4S(=O)(=O)c4cccc(Br)c4)C3=O)c2c(OC)c1
Show InChI InChI=1/C23H25BrN2O5S/c1-30-16-11-14-9-10-25-22(21(14)20(13-16)31-2)18-7-4-8-19(23(25)27)26(18)32(28,29)17-6-3-5-15(24)12-17/h3,5-6,11-13,18-19,22H,4,7-10H2,1-2H3
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54n/an/an/an/an/an/an/an/a



Pfizer Inc



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50080913
PNG
((S)-2-{2-[(R)-2-Benzyl-3,6-dioxo-4-(3-phenyl-propy...)
Show SMILES CNC(=O)[C@H](CC1CCCN(C1)C(N)=N)NC(=O)CN1[C@H](Cc2ccccc2)C(=O)N(CCCc2ccccc2)CC1=O
Show InChI InChI=1S/C32H43N7O4/c1-35-30(42)26(18-25-15-9-17-38(20-25)32(33)34)36-28(40)21-39-27(19-24-12-6-3-7-13-24)31(43)37(22-29(39)41)16-8-14-23-10-4-2-5-11-23/h2-7,10-13,25-27H,8-9,14-22H2,1H3,(H3,33,34)(H,35,42)(H,36,40)/t25?,26-,27+/m0/s1
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55n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 2503-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00419-9
BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50080918
PNG
(CHEMBL408553 | N-[(S)-1-(1-Carbamimidoyl-piperidin...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccc4ccccc4c3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C38H43N7O4S/c39-38(40)44-18-7-11-28(23-44)21-31(35(48)36-41-16-19-50-36)42-33(46)24-45-32(22-27-14-15-29-12-4-5-13-30(29)20-27)37(49)43(25-34(45)47)17-6-10-26-8-2-1-3-9-26/h1-5,8-9,12-16,19-20,28,31-32H,6-7,10-11,17-18,21-25H2,(H3,39,40)(H,42,46)/t28?,31-,32+/m0/s1
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55n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 2503-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00419-9
BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50080930
PNG
(2-[(R)-2-Benzyl-3,6-dioxo-4-(3-phenyl-propyl)-pipe...)
Show SMILES NC(=N)N1CCC[C@@H](C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C34H41N7O4S/c35-34(36)40-17-8-14-26(21-40)19-27(31(44)32-37-15-18-46-32)38-29(42)22-41-28(20-25-11-5-2-6-12-25)33(45)39(23-30(41)43)16-7-13-24-9-3-1-4-10-24/h1-6,9-12,15,18,26-28H,7-8,13-14,16-17,19-23H2,(H3,35,36)(H,38,42)/t26-,27-,28+/m0/s1
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55n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 2503-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00419-9
BindingDB Entry DOI: 10.7270/Q2028QRW
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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23348
PNG
(1-{4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4ccc(OC)c(OC)c4)C3=O)c2c(OC)c1
Show InChI InChI=1/C27H30N2O7/c1-33-17-12-15-10-11-28-24(23(15)22(14-17)36-4)18-6-5-7-19(26(28)31)29(18)27(32)25(30)16-8-9-20(34-2)21(13-16)35-3/h8-9,12-14,18-19,24H,5-7,10-11H2,1-4H3
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60 -39.8n/an/an/an/an/a8.015



Pfizer Inc



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23335
PNG
(1-{4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4cc(OC)c(OC)c(OC)c4)C3=O)c2c(OC)c1
Show InChI InChI=1/C28H32N2O8/c1-34-17-11-15-9-10-29-24(23(15)20(14-17)35-2)18-7-6-8-19(27(29)32)30(18)28(33)25(31)16-12-21(36-3)26(38-5)22(13-16)37-4/h11-14,18-19,24H,6-10H2,1-5H3
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69 -39.5n/an/an/an/an/a8.015



Pfizer Inc



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23349
PNG
(1-(4-bromophenyl)-2-{4,6-dimethoxy-12-oxo-11,17-di...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4ccc(Br)cc4)C3=O)c2c(OC)c1
Show InChI InChI=1/C25H25BrN2O5/c1-32-17-12-15-10-11-27-22(21(15)20(13-17)33-2)18-4-3-5-19(24(27)30)28(18)25(31)23(29)14-6-8-16(26)9-7-14/h6-9,12-13,18-19,22H,3-5,10-11H2,1-2H3
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71 -39.4n/an/an/an/an/a8.015



Pfizer Inc



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50210964
PNG
(3-(2-methylquinolin-7-yl)benzonitrile | CHEMBL2447...)
Show SMILES Cc1ccc2ccc(cc2n1)-c1cccc(c1)C#N
Show InChI InChI=1S/C17H12N2/c1-12-5-6-14-7-8-16(10-17(14)19-12)15-4-2-3-13(9-15)11-18/h2-10H,1H3
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72n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor in rat brain


Bioorg Med Chem Lett 17: 4415-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.030
BindingDB Entry DOI: 10.7270/Q28G8KDC
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23350
PNG
(1-(4-chlorophenyl)-2-{4,6-dimethoxy-12-oxo-11,17-d...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4ccc(Cl)cc4)C3=O)c2c(OC)c1
Show InChI InChI=1/C25H25ClN2O5/c1-32-17-12-15-10-11-27-22(21(15)20(13-17)33-2)18-4-3-5-19(24(27)30)28(18)25(31)23(29)14-6-8-16(26)9-7-14/h6-9,12-13,18-19,22H,3-5,10-11H2,1-2H3
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72 -39.4n/an/an/an/an/a8.015



Pfizer Inc



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
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)


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


(Homo sapiens (Human))
BDBM50080917
PNG
(CHEMBL83001 | N-[(S)-2-Benzothiazol-2-yl-1-(1-carb...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nc3ccccc3s2)C1
Show InChI InChI=1S/C38H43N7O4S/c39-38(40)44-20-10-16-28(23-44)21-30(35(48)36-42-29-17-7-8-18-32(29)50-36)41-33(46)24-45-31(22-27-13-5-2-6-14-27)37(49)43(25-34(45)47)19-9-15-26-11-3-1-4-12-26/h1-8,11-14,17-18,28,30-31H,9-10,15-16,19-25H2,(H3,39,40)(H,41,46)/t28?,30-,31+/m0/s1
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80n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 2503-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00419-9
BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23373
PNG
(4-({4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11....)
Show SMILES COc1cc2CCN3C(C4CCCC(N4S(=O)(=O)c4ccc(cc4)C#N)C3=O)c2c(OC)c1
Show InChI InChI=1/C24H25N3O5S/c1-31-17-12-16-10-11-26-23(22(16)21(13-17)32-2)19-4-3-5-20(24(26)28)27(19)33(29,30)18-8-6-15(14-25)7-9-18/h6-9,12-13,19-20,23H,3-5,10-11H2,1-2H3
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82n/an/an/an/an/an/an/an/a



Pfizer Inc



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
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)


Article DOI: 10.1016/s0960-894x(98)00550-2
BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23374
PNG
(4,6-dimethoxy-17-[(4-methylbenzene)sulfonyl]-11,17...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4S(=O)(=O)c4ccc(C)cc4)C3=O)c2c(OC)c1
Show InChI InChI=1/C24H28N2O5S/c1-15-7-9-18(10-8-15)32(28,29)26-19-5-4-6-20(26)24(27)25-12-11-16-13-17(30-2)14-21(31-3)22(16)23(19)25/h7-10,13-14,19-20,23H,4-6,11-12H2,1-3H3
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84n/an/an/an/an/an/an/an/a



Pfizer Inc



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23336
PNG
(1-{5-methyl-12-oxo-11,17-diazatetracyclo[11.3.1.0^...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1C2CCCC1C(=O)N1CCc3ccc(C)cc3C21
Show InChI InChI=1/C27H30N2O6/c1-15-8-9-16-10-11-28-23(18(16)12-15)19-6-5-7-20(26(28)31)29(19)27(32)24(30)17-13-21(33-2)25(35-4)22(14-17)34-3/h8-9,12-14,19-20,23H,5-7,10-11H2,1-4H3
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85 -39.0n/an/an/an/an/a8.015



Pfizer Inc



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
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