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Compile Data Set for Download or QSAR

Found 211 hits with Last Name = 'palamanda' and Initial = 'j'   
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
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50261110
PNG
(CHEMBL493982 | Ethyl [(3aR,4aR,8aR,9aS)-9(S)-[(E)-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2cccc(F)c2)C1 |r,w:21.23|
Show InChI InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/t17-,20+,23-,24-,25+,26-,27+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human PAR1 in HCASMC assessed as inhibition of thrombin-induced calcium efflux


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50260518
PNG
(CHEMBL442649 | ethyl (1R,3aR,4aR,6R,8aR,9S,9aS)-9-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2cccc(c2)C#N)C1 |r,w:21.23|
Show InChI InChI=1S/C30H33N3O4/c1-3-36-30(35)33-24-10-11-25-22(14-24)15-27-28(18(2)37-29(27)34)26(25)12-9-23-8-7-21(17-32-23)20-6-4-5-19(13-20)16-31/h4-9,12-13,17-18,22,24-28H,3,10-11,14-15H2,1-2H3,(H,33,35)/t18-,22+,24-,25-,26+,27-,28+/m1/s1
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1.80n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelets


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50261116
PNG
(CHEMBL453277 | ethyl methyl((1R,3aR,4aR,6R,8aR,9S,...)
Show SMILES CCOC(=O)N(C)[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\c2ccc(cn2)-c2cccc(c2)C(F)(F)F)C1 |r|
Show InChI InChI=1S/C31H35F3N2O4/c1-4-39-30(38)36(3)24-11-13-25-21(15-24)16-27-28(18(2)40-29(27)37)26(25)12-10-23-9-8-20(17-35-23)19-6-5-7-22(14-19)31(32,33)34/h5-10,12,14,17-18,21,24-28H,4,11,13,15-16H2,1-3H3/b12-10+/t18-,21+,24-,25-,26+,27-,28+/m1/s1
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3.70n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelets


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50261114
PNG
(CHEMBL500551 | Ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9...)
Show SMILES CCOC(=O)N(C)[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\c2ccc(cn2)-c2cccc(F)c2)C1 |r|
Show InChI InChI=1S/C30H35FN2O4/c1-4-36-30(35)33(3)24-11-13-25-21(15-24)16-27-28(18(2)37-29(27)34)26(25)12-10-23-9-8-20(17-32-23)19-6-5-7-22(31)14-19/h5-10,12,14,17-18,21,24-28H,4,11,13,15-16H2,1-3H3/b12-10+/t18-,21+,24-,25-,26+,27-,28+/m1/s1
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4.10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelets


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50222015
PNG
((1R,3aR,4aS,8aS,9S,9aS)-decahydro-1-methyl-3-oxo-9...)
Show SMILES CCOC(=O)N1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\c2ccc(cn2)-c2cccc(F)c2)C1
Show InChI InChI=1S/C28H31FN2O4/c1-3-34-28(33)31-12-11-23-20(16-31)14-25-26(17(2)35-27(25)32)24(23)10-9-22-8-7-19(15-30-22)18-5-4-6-21(29)13-18/h4-10,13,15,17,20,23-26H,3,11-12,14,16H2,1-2H3/b10-9+/t17-,20-,23-,24+,25-,26+/m1/s1
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4.30n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelet membrane


J Med Chem 50: 5147-60 (2007)


Article DOI: 10.1021/jm070704k
BindingDB Entry DOI: 10.7270/Q2SN08PK
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50261061
PNG
(CHEMBL493633 | N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E...)
Show SMILES CNC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2cccc(F)c2)C1 |r,w:20.22|
Show InChI InChI=1S/C28H32FN3O3/c1-16-26-24(11-8-21-7-6-18(15-31-21)17-4-3-5-20(29)12-17)23-10-9-22(32-28(34)30-2)13-19(23)14-25(26)27(33)35-16/h3-8,11-12,15-16,19,22-26H,9-10,13-14H2,1-2H3,(H2,30,32,34)/t16-,19+,22-,23-,24+,25-,26+/m1/s1
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4.40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelets


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50261062
PNG
(1-ethyl-3-((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(5-...)
Show SMILES CCNC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2cccc(F)c2)C1 |r,w:21.23|
Show InChI InChI=1S/C29H34FN3O3/c1-3-31-29(35)33-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)34)25(24)12-9-22-8-7-19(16-32-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H2,31,33,35)/t17-,20+,23-,24-,25+,26-,27+/m1/s1
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4.80n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelets


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50260520
PNG
(CHEMBL458264 | ethyl (1R,3aR,4aR,6R,8aR,9S,9aS)-9-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2cc(F)cc(F)c2)C1 |r,w:21.23|
Show InChI InChI=1S/C29H32F2N2O4/c1-3-36-29(35)33-23-7-8-24-19(12-23)13-26-27(16(2)37-28(26)34)25(24)9-6-22-5-4-17(15-32-22)18-10-20(30)14-21(31)11-18/h4-6,9-11,14-16,19,23-27H,3,7-8,12-13H2,1-2H3,(H,33,35)/t16-,19+,23-,24-,25+,26-,27+/m1/s1
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5.90n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelets


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50261117
PNG
(CHEMBL446344 | ethyl (1R,3aR,4aR,6R,8aR,9S,9aS)-9-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2cccc(OC)c2)C1 |r,w:21.23|
Show InChI InChI=1S/C30H36N2O5/c1-4-36-30(34)32-23-11-12-25-21(14-23)16-27-28(18(2)37-29(27)33)26(25)13-10-22-9-8-20(17-31-22)19-6-5-7-24(15-19)35-3/h5-10,13,15,17-18,21,23,25-28H,4,11-12,14,16H2,1-3H3,(H,32,34)/t18-,21+,23-,25-,26+,27-,28+/m1/s1
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5.90n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelets


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50261111
PNG
(CHEMBL493983 | methyl (1R,3aR,4aR,6R,8aR,9S,9aS)-9...)
Show SMILES COC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2cccc(F)c2)C1 |r,w:20.22|
Show InChI InChI=1S/C28H31FN2O4/c1-16-26-24(11-8-21-7-6-18(15-30-21)17-4-3-5-20(29)12-17)23-10-9-22(31-28(33)34-2)13-19(23)14-25(26)27(32)35-16/h3-8,11-12,15-16,19,22-26H,9-10,13-14H2,1-2H3,(H,31,33)/t16-,19+,22-,23-,24+,25-,26+/m1/s1
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6.10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelets


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50261060
PNG
(CHEMBL493632 | N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E...)
Show SMILES C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@@H](CC[C@H]3[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)[C@H]12)NC(C)=O |r|
Show InChI InChI=1S/C28H31FN2O3/c1-16-27-25(11-8-22-7-6-19(15-30-22)18-4-3-5-21(29)12-18)24-10-9-23(31-17(2)32)13-20(24)14-26(27)28(33)34-16/h3-8,11-12,15-16,20,23-27H,9-10,13-14H2,1-2H3,(H,31,32)/b11-8+/t16-,20+,23-,24-,25+,26-,27+/m1/s1
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6.20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelets


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50261017
PNG
(CHEMBL493792 | N-((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E...)
Show SMILES CCC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\c2ccc(cn2)-c2cccc(F)c2)C1 |r|
Show InChI InChI=1S/C29H33FN2O3/c1-3-27(33)32-23-10-11-24-20(14-23)15-26-28(17(2)35-29(26)34)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-26,28H,3,10-11,14-15H2,1-2H3,(H,32,33)/b12-9+/t17-,20+,23-,24-,25+,26-,28+/m1/s1
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6.40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelets


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50261018
PNG
(CHEMBL494618 | N-((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E...)
Show SMILES C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@@H](CC[C@H]3[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)[C@H]12)NC(=O)C1CC1 |r|
Show InChI InChI=1S/C30H33FN2O3/c1-17-28-26(12-9-23-8-7-20(16-32-23)19-3-2-4-22(31)13-19)25-11-10-24(33-29(34)18-5-6-18)14-21(25)15-27(28)30(35)36-17/h2-4,7-9,12-13,16-18,21,24-28H,5-6,10-11,14-15H2,1H3,(H,33,34)/b12-9+/t17-,21+,24-,25-,26+,27-,28+/m1/s1
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6.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelets


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50261110
PNG
(CHEMBL493982 | Ethyl [(3aR,4aR,8aR,9aS)-9(S)-[(E)-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2cccc(F)c2)C1 |r,w:21.23|
Show InChI InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/t17-,20+,23-,24-,25+,26-,27+/m1/s1
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8.10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelets


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50261108
PNG
(CHEMBL447996 | N-((1R,3aR,4aR,6R,8aR,9S,9aS)-1-met...)
Show SMILES C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@@H](CC[C@H]3[C@H](\C=C\c3ccc(cn3)-c3cccc(c3)C(F)(F)F)[C@H]12)NS(C)(=O)=O |r|
Show InChI InChI=1S/C28H31F3N2O4S/c1-16-26-24(23-10-9-22(33-38(2,35)36)13-19(23)14-25(26)27(34)37-16)11-8-21-7-6-18(15-32-21)17-4-3-5-20(12-17)28(29,30)31/h3-8,11-12,15-16,19,22-26,33H,9-10,13-14H2,1-2H3/b11-8+/t16-,19+,22-,23-,24+,25-,26+/m1/s1
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10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelets


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50260516
PNG
(CHEMBL495422 | ethyl (1R,3aR,4aR,6R,8aR,9S,9aS)-9-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2ccccc2F)C1 |r,w:21.23|
Show InChI InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-21-11-12-22-19(14-21)15-25-27(17(2)36-28(25)33)24(22)13-10-20-9-8-18(16-31-20)23-6-4-5-7-26(23)30/h4-10,13,16-17,19,21-22,24-25,27H,3,11-12,14-15H2,1-2H3,(H,32,34)/t17-,19+,21-,22-,24+,25-,27+/m1/s1
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11n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelets


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50202073
PNG
((3R,3aS,4S,4aR,7R,8aR,9aR)-decahydro-7-hydroxy-3-m...)
Show SMILES C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](O)CC[C@H]3[C@H](\C=C\c3ccc(cn3)-c3cccc(c3)C(F)(F)F)[C@H]12 |r|
Show InChI InChI=1S/C27H28F3NO3/c1-15-25-23(22-10-8-21(32)12-18(22)13-24(25)26(33)34-15)9-7-20-6-5-17(14-31-20)16-3-2-4-19(11-16)27(28,29)30/h2-7,9,11,14-15,18,21-25,32H,8,10,12-13H2,1H3/b9-7+/t15-,18+,21-,22-,23+,24-,25+/m1/s1
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11n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelet membrane


J Med Chem 50: 129-38 (2007)


Article DOI: 10.1021/jm061043e
BindingDB Entry DOI: 10.7270/Q22V2FS9
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50260519
PNG
(CHEMBL521531 | ethyl (1R,3aR,4aR,6R,8aR,9S,9aS)-9-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2cccc(Cl)c2)C1 |r,w:21.23|
Show InChI InChI=1S/C29H33ClN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/t17-,20+,23-,24-,25+,26-,27+/m1/s1
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11n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelets


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50260521
PNG
(CHEMBL507697 | ethyl (1R,3aR,4aR,6R,8aR,9S,9aS)-9-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2cccc(C)c2F)C1 |r,w:21.23|
Show InChI InChI=1S/C30H35FN2O4/c1-4-36-30(35)33-22-11-12-23-20(14-22)15-26-27(18(3)37-29(26)34)25(23)13-10-21-9-8-19(16-32-21)24-7-5-6-17(2)28(24)31/h5-10,13,16,18,20,22-23,25-27H,4,11-12,14-15H2,1-3H3,(H,33,35)/t18-,20+,22-,23-,25+,26-,27+/m1/s1
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11n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelets


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50261107
PNG
(CHEMBL493975 | N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E...)
Show SMILES C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@@H](CC[C@H]3[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)[C@H]12)NS(C)(=O)=O |r|
Show InChI InChI=1S/C27H31FN2O4S/c1-16-26-24(11-8-21-7-6-18(15-29-21)17-4-3-5-20(28)12-17)23-10-9-22(30-35(2,32)33)13-19(23)14-25(26)27(31)34-16/h3-8,11-12,15-16,19,22-26,30H,9-10,13-14H2,1-2H3/b11-8+/t16-,19+,22-,23-,24+,25-,26+/m1/s1
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11n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelets


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50261109
PNG
(CHEMBL449425 | ethyl (1R,3aR,4aR,6R,8aR,9S,9aS)-1-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2cccc(c2)C(F)(F)F)C1 |r,w:21.23|
Show InChI InChI=1S/C30H33F3N2O4/c1-3-38-29(37)35-23-10-11-24-20(14-23)15-26-27(17(2)39-28(26)36)25(24)12-9-22-8-7-19(16-34-22)18-5-4-6-21(13-18)30(31,32)33/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,35,37)/t17-,20+,23-,24-,25+,26-,27+/m1/s1
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13n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelets


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50261110
PNG
(CHEMBL493982 | Ethyl [(3aR,4aR,8aR,9aS)-9(S)-[(E)-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2cccc(F)c2)C1 |r,w:21.23|
Show InChI InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/t17-,20+,23-,24-,25+,26-,27+/m1/s1
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13n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human PAR1 in HCASMC assessed as inhibition of thrombin-induced thymidine incorporation


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50261112
PNG
(CHEMBL494816 | propyl (1R,3aR,4aR,6R,8aR,9S,9aS)-9...)
Show SMILES CCCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2cccc(F)c2)C1 |r,w:22.24|
Show InChI InChI=1S/C30H35FN2O4/c1-3-13-36-30(35)33-24-10-11-25-21(15-24)16-27-28(18(2)37-29(27)34)26(25)12-9-23-8-7-20(17-32-23)19-5-4-6-22(31)14-19/h4-9,12,14,17-18,21,24-28H,3,10-11,13,15-16H2,1-2H3,(H,33,35)/t18-,21+,24-,25-,26+,27-,28+/m1/s1
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17n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelets


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50261015
PNG
((3R,3aS,4S,4aR,7R,8aR,9aR,E)-7-amino-4-(2-(5-(3-fl...)
Show SMILES C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](N)CC[C@H]3[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)[C@H]12 |r|
Show InChI InChI=1S/C26H29FN2O2/c1-15-25-23(22-9-6-20(28)12-18(22)13-24(25)26(30)31-15)10-8-21-7-5-17(14-29-21)16-3-2-4-19(27)11-16/h2-5,7-8,10-11,14-15,18,20,22-25H,6,9,12-13,28H2,1H3/b10-8+/t15-,18+,20-,22-,23+,24-,25+/m1/s1
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20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelets


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50261016
PNG
(CHEMBL447913 | N-((1R,3aR,4aR,6R,8aR,9S,9aS)-1-met...)
Show SMILES C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@@H](CC[C@H]3[C@H](\C=C\c3ccc(cn3)-c3cccc(c3)C(F)(F)F)[C@H]12)NC(C)=O |r|
Show InChI InChI=1S/C29H31F3N2O3/c1-16-27-25(24-10-9-23(34-17(2)35)13-20(24)14-26(27)28(36)37-16)11-8-22-7-6-19(15-33-22)18-4-3-5-21(12-18)29(30,31)32/h3-8,11-12,15-16,20,23-27H,9-10,13-14H2,1-2H3,(H,34,35)/b11-8+/t16-,20+,23-,24-,25+,26-,27+/m1/s1
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30n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelets


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50261113
PNG
(CHEMBL455020 | tert-butyl (1R,3aR,4aR,6R,8aR,9S,9a...)
Show SMILES C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@@H](CC[C@H]3[C@H](C=Cc3ccc(cn3)-c3cccc(c3)C#N)[C@H]12)NC(=O)OC(C)(C)C |r,w:15.16|
Show InChI InChI=1S/C32H37N3O4/c1-19-29-27(13-10-24-9-8-22(18-34-24)21-7-5-6-20(14-21)17-33)26-12-11-25(35-31(37)39-32(2,3)4)15-23(26)16-28(29)30(36)38-19/h5-10,13-14,18-19,23,25-29H,11-12,15-16H2,1-4H3,(H,35,37)/t19-,23+,25-,26-,27+,28-,29+/m1/s1
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44n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelets


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50261115
PNG
(CHEMBL506808 | ethyl (1R,3aR,4aR,6R,8aR,9S,9aS)-9-...)
Show SMILES CCCN([C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\c2ccc(cn2)-c2cccc(F)c2)C1)C(=O)OCC |r|
Show InChI InChI=1S/C32H39FN2O4/c1-4-15-35(32(37)38-5-2)26-12-14-27-23(17-26)18-29-30(20(3)39-31(29)36)28(27)13-11-25-10-9-22(19-34-25)21-7-6-8-24(33)16-21/h6-11,13,16,19-20,23,26-30H,4-5,12,14-15,17-18H2,1-3H3/b13-11+/t20-,23+,26-,27-,28+,29-,30+/m1/s1
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89n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelets


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50260517
PNG
(CHEMBL460583 | ethyl (1R,3aR,4aR,6R,8aR,9S,9aS)-9-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2cccc(c2)C(N)=O)C1 |r,w:21.23|
Show InChI InChI=1S/C30H35N3O5/c1-3-37-30(36)33-23-10-11-24-21(14-23)15-26-27(17(2)38-29(26)35)25(24)12-9-22-8-7-20(16-32-22)18-5-4-6-19(13-18)28(31)34/h4-9,12-13,16-17,21,23-27H,3,10-11,14-15H2,1-2H3,(H2,31,34)(H,33,36)/t17-,21+,23-,24-,25+,26-,27+/m1/s1
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367n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelets


J Med Chem 51: 3061-4 (2008)


Article DOI: 10.1021/jm800180e
BindingDB Entry DOI: 10.7270/Q28W3D3H
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50418100
PNG
(CHEMBL1743355 | SCH-66712)
Show SMILES Fc1cnc(nc1)N1CCN(Cc2cnc([nH]2)-c2ccccc2)CC1
Show InChI InChI=1S/C18H19FN6/c19-15-10-21-18(22-11-15)25-8-6-24(7-9-25)13-16-12-20-17(23-16)14-4-2-1-3-5-14/h1-5,10-12H,6-9,13H2,(H,20,23)
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550n/an/an/an/an/an/an/an/a



Kalamazoo College

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Drug Metab Dispos 39: 974-83 (2011)


Article DOI: 10.1124/dmd.110.037630
BindingDB Entry DOI: 10.7270/Q22N541S
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50418099
PNG
(CHEMBL1519342)
Show SMILES CCc1nc(C)c(CN2CCN(CC2)c2cc(ccn2)C(F)(F)F)[nH]1
Show InChI InChI=1S/C17H22F3N5/c1-3-15-22-12(2)14(23-15)11-24-6-8-25(9-7-24)16-10-13(4-5-21-16)17(18,19)20/h4-5,10H,3,6-9,11H2,1-2H3,(H,22,23)
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5.50E+3n/an/an/an/an/an/an/an/a



Kalamazoo College

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Drug Metab Dispos 39: 974-83 (2011)


Article DOI: 10.1124/dmd.110.037630
BindingDB Entry DOI: 10.7270/Q22N541S
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM14776
PNG
(2-{2-ethoxy-5-[(4-ethylpiperazine-1-)sulfonyl]phen...)
Show SMILES CCCc1nc(C)c2n1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC)CC1
Show InChI InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
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n/an/a 0.200n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human phosphodiesterase 5


Bioorg Med Chem Lett 15: 2365-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.083
BindingDB Entry DOI: 10.7270/Q2TM79MQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120086
PNG
(8-Cyclohexylamino-1,3-diethyl-7-(3-fluoro-4-methox...)
Show SMILES CCn1c2nc(NC3CCCCC3)n(Cc3ccc(OC)c(F)c3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C23H30FN5O3/c1-4-27-20-19(21(30)28(5-2)23(27)31)29(14-15-11-12-18(32-3)17(24)13-15)22(26-20)25-16-9-7-6-8-10-16/h11-13,16H,4-10,14H2,1-3H3,(H,25,26)
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n/an/a 0.300n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50140583
PNG
(5-ethyl-3-(4-hydroxybenzyl)-2-(2-phenyl-1-ethynyl)...)
Show SMILES CCN1C2=N[C@@H]3CCC[C@@H]3N2c2nc(C#Cc3ccccc3)n(Cc3ccc(O)cc3)c2C1=O |r,t:3|
Show InChI InChI=1S/C27H25N5O2/c1-2-30-26(34)24-25(32-22-10-6-9-21(22)28-27(30)32)29-23(16-13-18-7-4-3-5-8-18)31(24)17-19-11-14-20(33)15-12-19/h3-5,7-8,11-12,14-15,21-22,33H,2,6,9-10,17H2,1H3/t21-,22+/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme


Bioorg Med Chem Lett 14: 1291-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.027
BindingDB Entry DOI: 10.7270/Q2BG2NF0
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120069
PNG
(8-Cyclohexylamino-1,3-diethyl-7-(3-fluoro-4-hydrox...)
Show SMILES CCn1c2nc(NC3CCCCC3)n(Cc3ccc(O)c(F)c3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C22H28FN5O3/c1-3-26-19-18(20(30)27(4-2)22(26)31)28(13-14-10-11-17(29)16(23)12-14)21(25-19)24-15-8-6-5-7-9-15/h10-12,15,29H,3-9,13H2,1-2H3,(H,24,25)
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n/an/a 0.330n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120079
PNG
(7-(3-Chloro-4-methoxy-benzyl)-8-cyclohexylamino-1,...)
Show SMILES CCn1c2nc(NC3CCCCC3)n(Cc3ccc(OC)c(Cl)c3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C23H30ClN5O3/c1-4-27-20-19(21(30)28(5-2)23(27)31)29(14-15-11-12-18(32-3)17(24)13-15)22(26-20)25-16-9-7-6-8-10-16/h11-13,16H,4-10,14H2,1-3H3,(H,25,26)
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n/an/a 0.580n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120074
PNG
(8-Cyclohexylamino-1,3-diethyl-7-(4-hydroxy-benzyl)...)
Show SMILES CCn1c2nc(NC3CCCCC3)n(Cc3ccc(O)cc3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C22H29N5O3/c1-3-25-19-18(20(29)26(4-2)22(25)30)27(14-15-10-12-17(28)13-11-15)21(24-19)23-16-8-6-5-7-9-16/h10-13,16,28H,3-9,14H2,1-2H3,(H,23,24)
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n/an/a 0.600n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50140608
PNG
(2-azido-5-ethyl-3-(4-hydroxybenzyl)-(6aR,9aS)-3,4,...)
Show SMILES CCN1C2=N[C@@H]3CCC[C@@H]3N2c2nc(N=[N+]=[N-])n(Cc3ccc(O)cc3)c2C1=O |t:3|
Show InChI InChI=1S/C19H20N8O2/c1-2-25-17(29)15-16(27-14-5-3-4-13(14)21-19(25)27)22-18(23-24-20)26(15)10-11-6-8-12(28)9-7-11/h6-9,13-14,28H,2-5,10H2,1H3/t13-,14+/m1/s1
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n/an/a 0.610n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme


Bioorg Med Chem Lett 14: 1291-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.027
BindingDB Entry DOI: 10.7270/Q2BG2NF0
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120067
PNG
(8-Cyclopentylamino-1,3-diethyl-7-(3-fluoro-4-metho...)
Show SMILES CCn1c2nc(NC3CCCC3)n(Cc3ccc(OC)c(F)c3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C22H28FN5O3/c1-4-26-19-18(20(29)27(5-2)22(26)30)28(21(25-19)24-15-8-6-7-9-15)13-14-10-11-17(31-3)16(23)12-14/h10-12,15H,4-9,13H2,1-3H3,(H,24,25)
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n/an/a 0.690n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120072
PNG
(8-Cyclopentylamino-1,3-diethyl-7-(3-fluoro-4-hydro...)
Show SMILES CCn1c2nc(NC3CCCC3)n(Cc3ccc(O)c(F)c3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C21H26FN5O3/c1-3-25-18-17(19(29)26(4-2)21(25)30)27(12-13-9-10-16(28)15(22)11-13)20(24-18)23-14-7-5-6-8-14/h9-11,14,28H,3-8,12H2,1-2H3,(H,23,24)
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n/an/a 0.820n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50140624
PNG
(3-(3-bromo-4-hydroxybenzyl)-5-ethyl-4-oxo-(6aR,9aS...)
Show SMILES CCN1C2=N[C@@H]3CCC[C@@H]3N2c2nc(C(N)=O)n(Cc3ccc(O)c(Br)c3)c2C1=O |r,t:3|
Show InChI InChI=1S/C20H21BrN6O3/c1-2-25-19(30)15-17(27-13-5-3-4-12(13)23-20(25)27)24-18(16(22)29)26(15)9-10-6-7-14(28)11(21)8-10/h6-8,12-13,28H,2-5,9H2,1H3,(H2,22,29)/t12-,13+/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme


Bioorg Med Chem Lett 14: 1291-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.027
BindingDB Entry DOI: 10.7270/Q2BG2NF0
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50140619
PNG
(2-ethoxy-5-ethyl-3-(4-hydroxybenzyl)-(6aR,9aS)-3,4...)
Show SMILES CCOc1nc2N3[C@H]4CCC[C@H]4N=C3N(CC)C(=O)c2n1Cc1ccc(O)cc1 |r,c:13|
Show InChI InChI=1S/C21H25N5O3/c1-3-24-19(28)17-18(26-16-7-5-6-15(16)22-20(24)26)23-21(29-4-2)25(17)12-13-8-10-14(27)11-9-13/h8-11,15-16,27H,3-7,12H2,1-2H3/t15-,16+/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme


Bioorg Med Chem Lett 14: 1291-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.027
BindingDB Entry DOI: 10.7270/Q2BG2NF0
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120071
PNG
(7-(3-Chloro-4-methoxy-benzyl)-8-cyclopentylamino-1...)
Show SMILES CCn1c2nc(NC3CCCC3)n(Cc3ccc(OC)c(Cl)c3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C22H28ClN5O3/c1-4-26-19-18(20(29)27(5-2)22(26)30)28(21(25-19)24-15-8-6-7-9-15)13-14-10-11-17(31-3)16(23)12-14/h10-12,15H,4-9,13H2,1-3H3,(H,24,25)
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n/an/a 1.10n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50140593
PNG
(3-(3-chloro-4-hydroxybenzyl)-5-ethyl-4-oxo-(6aR,9a...)
Show SMILES CCN1C2=N[C@@H]3CCC[C@@H]3N2c2nc(C(N)=O)n(Cc3ccc(O)c(Cl)c3)c2C1=O |r,t:3|
Show InChI InChI=1S/C20H21ClN6O3/c1-2-25-19(30)15-17(27-13-5-3-4-12(13)23-20(25)27)24-18(16(22)29)26(15)9-10-6-7-14(28)11(21)8-10/h6-8,12-13,28H,2-5,9H2,1H3,(H2,22,29)/t12-,13+/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme


Bioorg Med Chem Lett 14: 1291-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.027
BindingDB Entry DOI: 10.7270/Q2BG2NF0
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120080
PNG
(8-Cyclohexylamino-1,3-diethyl-7-(3-hydroxy-benzyl)...)
Show SMILES CCn1c2nc(NC3CCCCC3)n(Cc3cccc(O)c3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C22H29N5O3/c1-3-25-19-18(20(29)26(4-2)22(25)30)27(14-15-9-8-12-17(28)13-15)21(24-19)23-16-10-6-5-7-11-16/h8-9,12-13,16,28H,3-7,10-11,14H2,1-2H3,(H,23,24)
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n/an/a 1.20n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50140590
PNG
(2N-methyl-3-(3-chloro-4-hydroxybenzyl)-5-ethyl-4-o...)
Show SMILES CCN1C2=N[C@@H]3CCC[C@@H]3N2c2nc(C(=O)NC)n(Cc3ccc(O)c(Cl)c3)c2C1=O |r,t:3|
Show InChI InChI=1S/C21H23ClN6O3/c1-3-26-20(31)16-17(28-14-6-4-5-13(14)24-21(26)28)25-18(19(30)23-2)27(16)10-11-7-8-15(29)12(22)9-11/h7-9,13-14,29H,3-6,10H2,1-2H3,(H,23,30)/t13-,14+/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme


Bioorg Med Chem Lett 14: 1291-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.027
BindingDB Entry DOI: 10.7270/Q2BG2NF0
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50140582
PNG
((R)-3-(3-bromo-4-hydroxybenzyl)-7-benzyl-5-ethyl-2...)
Show SMILES CCN1C2=N[C@H](Cc3ccccc3)CN2c2nc(OC)n(Cc3ccc(O)c(Br)c3)c2C1=O |r,t:3|
Show InChI InChI=1S/C24H24BrN5O3/c1-3-28-22(32)20-21(30-14-17(26-23(28)30)11-15-7-5-4-6-8-15)27-24(33-2)29(20)13-16-9-10-19(31)18(25)12-16/h4-10,12,17,31H,3,11,13-14H2,1-2H3/t17-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme


Bioorg Med Chem Lett 14: 1291-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.027
BindingDB Entry DOI: 10.7270/Q2BG2NF0
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50140580
PNG
(3-(3-bromo-4-methoxybenzyl)-5-ethyl-4-oxo-(6aR,9aS...)
Show SMILES CCN1C2=N[C@@H]3CCC[C@@H]3N2c2nc(C(N)=O)n(Cc3ccc(OC)c(Br)c3)c2C1=O |r,t:3|
Show InChI InChI=1S/C21H23BrN6O3/c1-3-26-20(30)16-18(28-14-6-4-5-13(14)24-21(26)28)25-19(17(23)29)27(16)10-11-7-8-15(31-2)12(22)9-11/h7-9,13-14H,3-6,10H2,1-2H3,(H2,23,29)/t13-,14+/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme


Bioorg Med Chem Lett 14: 1291-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.027
BindingDB Entry DOI: 10.7270/Q2BG2NF0
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120070
PNG
(8-Cyclopentylamino-1,3-diethyl-7-(4-methoxy-benzyl...)
Show SMILES CCn1c2nc(NC3CCCC3)n(Cc3ccc(O)cc3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C21H27N5O3/c1-3-24-18-17(19(28)25(4-2)21(24)29)26(13-14-9-11-16(27)12-10-14)20(23-18)22-15-7-5-6-8-15/h9-12,15,27H,3-8,13H2,1-2H3,(H,22,23)
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n/an/a 1.5n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50140620
PNG
(7-benzyl-3-(3-chloro-4-methoxybenzyl)-5-ethyl-2-me...)
Show SMILES CCN1C2=N[C@H](Cc3ccccc3)CN2c2nc(OC)n(Cc3ccc(OC)c(Cl)c3)c2C1=O |t:3|
Show InChI InChI=1S/C25H26ClN5O3/c1-4-29-23(32)21-22(31-15-18(27-24(29)31)12-16-8-6-5-7-9-16)28-25(34-3)30(21)14-17-10-11-20(33-2)19(26)13-17/h5-11,13,18H,4,12,14-15H2,1-3H3/t18-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme


Bioorg Med Chem Lett 14: 1291-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.027
BindingDB Entry DOI: 10.7270/Q2BG2NF0
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50140603
PNG
(3-(3-bromo-4-hydroxybenzyl)-5-ethyl-2-methoxy-(6aR...)
Show SMILES CCN1C2=N[C@@H]3CCC[C@@H]3N2c2nc(OC)n(Cc3ccc(O)c(Br)c3)c2C1=O |r,t:3|
Show InChI InChI=1S/C20H22BrN5O3/c1-3-24-18(28)16-17(26-14-6-4-5-13(14)22-19(24)26)23-20(29-2)25(16)10-11-7-8-15(27)12(21)9-11/h7-9,13-14,27H,3-6,10H2,1-2H3/t13-,14+/m1/s1
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Article
PubMed
n/an/a 1.60n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme


Bioorg Med Chem Lett 14: 1291-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.027
BindingDB Entry DOI: 10.7270/Q2BG2NF0
More data for this
Ligand-Target Pair
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