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Compile Data Set for Download or QSAR

Found 427 hits with Last Name = 'desolms' and Initial = 'sj'   
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
Cerebral cortex alpha adrenergic receptor


(BOVINE)
BDBM50018739
PNG
(1,3,4,5,6,11b-Hexahydro-2H-11-thia-4a-aza-benzo[a]...)
Show SMILES C1CCN2CCc3c(sc4ccccc34)C2C1
Show InChI InChI=1S/C15H17NS/c1-2-7-14-11(5-1)12-8-10-16-9-4-3-6-13(16)15(12)17-14/h1-2,5,7,13H,3-4,6,8-10H2
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4.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity to alpha-2 adrenergic receptor by the displacement of [3H]-clonidine from calf cerebral cortex membranes


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
adrenergic Alpha2


(BOVINE)
BDBM50018739
PNG
(1,3,4,5,6,11b-Hexahydro-2H-11-thia-4a-aza-benzo[a]...)
Show SMILES C1CCN2CCc3c(sc4ccccc34)C2C1
Show InChI InChI=1S/C15H17NS/c1-2-7-14-11(5-1)12-8-10-16-9-4-3-6-13(16)15(12)17-14/h1-2,5,7,13H,3-4,6,8-10H2
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4.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity to alpha-2 adrenergic receptor by the displacement of [3H]-clonidine from calf cerebral cortex membranes


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50018739
PNG
(1,3,4,5,6,11b-Hexahydro-2H-11-thia-4a-aza-benzo[a]...)
Show SMILES C1CCN2CCc3c(sc4ccccc34)C2C1
Show InChI InChI=1S/C15H17NS/c1-2-7-14-11(5-1)12-8-10-16-9-4-3-6-13(16)15(12)17-14/h1-2,5,7,13H,3-4,6,8-10H2
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16n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity to alpha-1 adrenergic receptor by the displacement of [3H]-prazosin from calf cerebral cortex membranes


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
adrenergic Alpha2


(BOVINE)
BDBM50018736
PNG
(1,3,4,5,6,11b-Hexahydro-2H-11-oxa-4a-aza-benzo[a]f...)
Show SMILES C1CCN2CCc3c(oc4ccccc34)C2C1
Show InChI InChI=1S/C15H17NO/c1-2-7-14-11(5-1)12-8-10-16-9-4-3-6-13(16)15(12)17-14/h1-2,5,7,13H,3-4,6,8-10H2
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16n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity to alpha-2 adrenergic receptor by the displacement of [3H]-clonidine from calf cerebral cortex membranes


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50018739
PNG
(1,3,4,5,6,11b-Hexahydro-2H-11-thia-4a-aza-benzo[a]...)
Show SMILES C1CCN2CCc3c(sc4ccccc34)C2C1
Show InChI InChI=1S/C15H17NS/c1-2-7-14-11(5-1)12-8-10-16-9-4-3-6-13(16)15(12)17-14/h1-2,5,7,13H,3-4,6,8-10H2
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16n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for log 1/Ki at alpha-2 adrenergic receptor


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(BOVINE)
BDBM50018736
PNG
(1,3,4,5,6,11b-Hexahydro-2H-11-oxa-4a-aza-benzo[a]f...)
Show SMILES C1CCN2CCc3c(oc4ccccc34)C2C1
Show InChI InChI=1S/C15H17NO/c1-2-7-14-11(5-1)12-8-10-16-9-4-3-6-13(16)15(12)17-14/h1-2,5,7,13H,3-4,6,8-10H2
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16n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity to alpha-1 adrenergic receptor by the displacement of [3H]-prazosin from calf cerebral cortex membranes


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50018737
PNG
(1,2,3,4,6,7,12,12b-Octahydro-indolo[2,3-a]quinoliz...)
Show SMILES C1CCN2CCc3c([nH]c4ccccc34)C2C1
Show InChI InChI=1S/C15H18N2/c1-2-6-13-11(5-1)12-8-10-17-9-4-3-7-14(17)15(12)16-13/h1-2,5-6,14,16H,3-4,7-10H2
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38n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity to alpha-1 adrenergic receptor by the displacement of [3H]-prazosin from calf cerebral cortex membranes


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50018737
PNG
(1,2,3,4,6,7,12,12b-Octahydro-indolo[2,3-a]quinoliz...)
Show SMILES C1CCN2CCc3c([nH]c4ccccc34)C2C1
Show InChI InChI=1S/C15H18N2/c1-2-6-13-11(5-1)12-8-10-17-9-4-3-7-14(17)15(12)16-13/h1-2,5-6,14,16H,3-4,7-10H2
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38n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity to alpha-2 adrenergic receptor by the displacement of [3H]-clonidine from calf cerebral cortex membranes


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(BOVINE)
BDBM50018737
PNG
(1,2,3,4,6,7,12,12b-Octahydro-indolo[2,3-a]quinoliz...)
Show SMILES C1CCN2CCc3c([nH]c4ccccc34)C2C1
Show InChI InChI=1S/C15H18N2/c1-2-6-13-11(5-1)12-8-10-17-9-4-3-7-14(17)15(12)16-13/h1-2,5-6,14,16H,3-4,7-10H2
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60n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity to alpha-1 adrenergic receptor by the displacement of [3H]-prazosin from calf cerebral cortex membranes


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
adrenergic Alpha2


(BOVINE)
BDBM50018737
PNG
(1,2,3,4,6,7,12,12b-Octahydro-indolo[2,3-a]quinoliz...)
Show SMILES C1CCN2CCc3c([nH]c4ccccc34)C2C1
Show InChI InChI=1S/C15H18N2/c1-2-6-13-11(5-1)12-8-10-17-9-4-3-7-14(17)15(12)16-13/h1-2,5-6,14,16H,3-4,7-10H2
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60n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for log 1/Ki at alpha-2 adrenergic receptor


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50018736
PNG
(1,3,4,5,6,11b-Hexahydro-2H-11-oxa-4a-aza-benzo[a]f...)
Show SMILES C1CCN2CCc3c(oc4ccccc34)C2C1
Show InChI InChI=1S/C15H17NO/c1-2-7-14-11(5-1)12-8-10-16-9-4-3-6-13(16)15(12)17-14/h1-2,5,7,13H,3-4,6,8-10H2
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110n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for log 1/Ki at alpha-1 adrenergic receptor


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50018736
PNG
(1,3,4,5,6,11b-Hexahydro-2H-11-oxa-4a-aza-benzo[a]f...)
Show SMILES C1CCN2CCc3c(oc4ccccc34)C2C1
Show InChI InChI=1S/C15H17NO/c1-2-7-14-11(5-1)12-8-10-16-9-4-3-6-13(16)15(12)17-14/h1-2,5,7,13H,3-4,6,8-10H2
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110n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for log 1/Ki at alpha-1 adrenergic receptor


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(BOVINE)
BDBM50018741
PNG
(4,7,8,9,10,10a-Hexahydro-5H-thieno[2,3-a]quinolizi...)
Show SMILES C1CCN2CCc3ccsc3C2C1
Show InChI InChI=1S/C11H15NS/c1-2-6-12-7-4-9-5-8-13-11(9)10(12)3-1/h5,8,10H,1-4,6-7H2
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195n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity to alpha-2 adrenergic receptor by the displacement of [3H]-clonidine from calf cerebral cortex membranes


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
adrenergic Alpha2


(BOVINE)
BDBM50018741
PNG
(4,7,8,9,10,10a-Hexahydro-5H-thieno[2,3-a]quinolizi...)
Show SMILES C1CCN2CCc3ccsc3C2C1
Show InChI InChI=1S/C11H15NS/c1-2-6-12-7-4-9-5-8-13-11(9)10(12)3-1/h5,8,10H,1-4,6-7H2
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195n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity to alpha-2 adrenergic receptor by the displacement of [3H]-clonidine from calf cerebral cortex membranes


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
adrenergic Alpha2


(BOVINE)
BDBM50018740
PNG
(4,7,8,9,10,10a-Hexahydro-5H-thiazolo[4,5-a]quinoli...)
Show SMILES Nc1nc2C3CCCCN3CCc2s1
Show InChI InChI=1S/C10H15N3S/c11-10-12-9-7-3-1-2-5-13(7)6-4-8(9)14-10/h7H,1-6H2,(H2,11,12)
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347n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for log 1/Ki at alpha-2 adrenergic receptor


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(BOVINE)
BDBM50018740
PNG
(4,7,8,9,10,10a-Hexahydro-5H-thiazolo[4,5-a]quinoli...)
Show SMILES Nc1nc2C3CCCCN3CCc2s1
Show InChI InChI=1S/C10H15N3S/c11-10-12-9-7-3-1-2-5-13(7)6-4-8(9)14-10/h7H,1-6H2,(H2,11,12)
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350n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for log 1/Ki at alpha-2 adrenergic receptor


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50018738
PNG
(1,2,3,4,5,6,11,11b-Octahydro-4a,10,11-triaza-benzo...)
Show SMILES C1CCN2CCc3c([nH]c4ncccc34)C2C1
Show InChI InChI=1S/C14H17N3/c1-2-8-17-9-6-10-11-4-3-7-15-14(11)16-13(10)12(17)5-1/h3-4,7,12H,1-2,5-6,8-9H2,(H,15,16)
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537n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for log 1/Ki at alpha-1 adrenergic receptor


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50018738
PNG
(1,2,3,4,5,6,11,11b-Octahydro-4a,10,11-triaza-benzo...)
Show SMILES C1CCN2CCc3c([nH]c4ncccc34)C2C1
Show InChI InChI=1S/C14H17N3/c1-2-8-17-9-6-10-11-4-3-7-15-14(11)16-13(10)12(17)5-1/h3-4,7,12H,1-2,5-6,8-9H2,(H,15,16)
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540n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for log 1/Ki at alpha-1 adrenergic receptor


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(BOVINE)
BDBM50018738
PNG
(1,2,3,4,5,6,11,11b-Octahydro-4a,10,11-triaza-benzo...)
Show SMILES C1CCN2CCc3c([nH]c4ncccc34)C2C1
Show InChI InChI=1S/C14H17N3/c1-2-8-17-9-6-10-11-4-3-7-15-14(11)16-13(10)12(17)5-1/h3-4,7,12H,1-2,5-6,8-9H2,(H,15,16)
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660n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity to alpha-1 adrenergic receptor by the displacement of [3H]-prazosin from calf cerebral cortex membranes


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
adrenergic Alpha2


(BOVINE)
BDBM50018738
PNG
(1,2,3,4,5,6,11,11b-Octahydro-4a,10,11-triaza-benzo...)
Show SMILES C1CCN2CCc3c([nH]c4ncccc34)C2C1
Show InChI InChI=1S/C14H17N3/c1-2-8-17-9-6-10-11-4-3-7-15-14(11)16-13(10)12(17)5-1/h3-4,7,12H,1-2,5-6,8-9H2,(H,15,16)
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661n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for log 1/Ki at alpha-2 adrenergic receptor


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50018741
PNG
(4,7,8,9,10,10a-Hexahydro-5H-thieno[2,3-a]quinolizi...)
Show SMILES C1CCN2CCc3ccsc3C2C1
Show InChI InChI=1S/C11H15NS/c1-2-6-12-7-4-9-5-8-13-11(9)10(12)3-1/h5,8,10H,1-4,6-7H2
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1.10E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for log 1/Ki at alpha-1 adrenergic receptor


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50018741
PNG
(4,7,8,9,10,10a-Hexahydro-5H-thieno[2,3-a]quinolizi...)
Show SMILES C1CCN2CCc3ccsc3C2C1
Show InChI InChI=1S/C11H15NS/c1-2-6-12-7-4-9-5-8-13-11(9)10(12)3-1/h5,8,10H,1-4,6-7H2
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1.10E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for log 1/Ki at alpha-2 adrenergic receptor


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
adrenergic Alpha2


(BOVINE)
BDBM50018735
PNG
(5,6,7,8,9,10-Hexahydro-4bH-4,8a-diaza-phenanthrene...)
Show SMILES C1CCN2CCc3cccnc3C2C1
Show InChI InChI=1S/C12H16N2/c1-2-8-14-9-6-10-4-3-7-13-12(10)11(14)5-1/h3-4,7,11H,1-2,5-6,8-9H2
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2.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for log 1/Ki at alpha-2 adrenergic receptor


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(BOVINE)
BDBM50018735
PNG
(5,6,7,8,9,10-Hexahydro-4bH-4,8a-diaza-phenanthrene...)
Show SMILES C1CCN2CCc3cccnc3C2C1
Show InChI InChI=1S/C12H16N2/c1-2-8-14-9-6-10-4-3-7-13-12(10)11(14)5-1/h3-4,7,11H,1-2,5-6,8-9H2
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2.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for log 1/Ki at alpha-1 adrenergic receptor


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50018740
PNG
(4,7,8,9,10,10a-Hexahydro-5H-thiazolo[4,5-a]quinoli...)
Show SMILES Nc1nc2C3CCCCN3CCc2s1
Show InChI InChI=1S/C10H15N3S/c11-10-12-9-7-3-1-2-5-13(7)6-4-8(9)14-10/h7H,1-6H2,(H2,11,12)
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2.80E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity to alpha-1 adrenergic receptor by the displacement of [3H]-prazosin from calf cerebral cortex membranes


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50018740
PNG
(4,7,8,9,10,10a-Hexahydro-5H-thiazolo[4,5-a]quinoli...)
Show SMILES Nc1nc2C3CCCCN3CCc2s1
Show InChI InChI=1S/C10H15N3S/c11-10-12-9-7-3-1-2-5-13(7)6-4-8(9)14-10/h7H,1-6H2,(H2,11,12)
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2.82E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity to alpha-2 adrenergic receptor by the displacement of [3H]-clonidine from calf cerebral cortex membranes


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50018735
PNG
(5,6,7,8,9,10-Hexahydro-4bH-4,8a-diaza-phenanthrene...)
Show SMILES C1CCN2CCc3cccnc3C2C1
Show InChI InChI=1S/C12H16N2/c1-2-8-14-9-6-10-4-3-7-13-12(10)11(14)5-1/h3-4,7,11H,1-2,5-6,8-9H2
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3.24E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for log 1/Ki at alpha-1 adrenergic receptor


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50018735
PNG
(5,6,7,8,9,10-Hexahydro-4bH-4,8a-diaza-phenanthrene...)
Show SMILES C1CCN2CCc3cccnc3C2C1
Show InChI InChI=1S/C12H16N2/c1-2-8-14-9-6-10-4-3-7-13-12(10)11(14)5-1/h3-4,7,11H,1-2,5-6,8-9H2
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3.25E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for log 1/Ki at alpha-1 adrenergic receptor


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
adrenergic Alpha2


(BOVINE)
BDBM50018734
PNG
(1,4,5,7,8,9,10,10a-Octahydro-pyrazolo[3,4-a]quinol...)
Show SMILES C1CCN2CCc3cn[nH]c3C2C1
Show InChI InChI=1S/C10H15N3/c1-2-5-13-6-4-8-7-11-12-10(8)9(13)3-1/h7,9H,1-6H2,(H,11,12)
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9.55E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for log 1/Ki at alpha-2 adrenergic receptor


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(BOVINE)
BDBM50018734
PNG
(1,4,5,7,8,9,10,10a-Octahydro-pyrazolo[3,4-a]quinol...)
Show SMILES C1CCN2CCc3cn[nH]c3C2C1
Show InChI InChI=1S/C10H15N3/c1-2-5-13-6-4-8-7-11-12-10(8)9(13)3-1/h7,9H,1-6H2,(H,11,12)
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9.60E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity to alpha-1 adrenergic receptor by the displacement of [3H]-prazosin from calf cerebral cortex membranes


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50018734
PNG
(1,4,5,7,8,9,10,10a-Octahydro-pyrazolo[3,4-a]quinol...)
Show SMILES C1CCN2CCc3cn[nH]c3C2C1
Show InChI InChI=1S/C10H15N3/c1-2-5-13-6-4-8-7-11-12-10(8)9(13)3-1/h7,9H,1-6H2,(H,11,12)
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2.40E+4n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity to alpha-2 adrenergic receptor by the displacement of [3H]-clonidine from calf cerebral cortex membranes


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50018734
PNG
(1,4,5,7,8,9,10,10a-Octahydro-pyrazolo[3,4-a]quinol...)
Show SMILES C1CCN2CCc3cn[nH]c3C2C1
Show InChI InChI=1S/C10H15N3/c1-2-5-13-6-4-8-7-11-12-10(8)9(13)3-1/h7,9H,1-6H2,(H,11,12)
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2.40E+4n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity to alpha-1 adrenergic receptor by the displacement of [3H]-prazosin from calf cerebral cortex membranes


J Med Chem 31: 641-5 (1988)


Article DOI: 10.1021/jm00398a025
BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM762
PNG
(BocPhe[CHOH(CH2)3CH=CHPhCO]IleAMBI | L-687,908 | t...)
Show SMILES CCC(C)C(NC(=O)[C@H](C\C=C\c1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C40H51N5O5/c1-6-27(2)36(38(48)41-26-35-42-31-22-13-14-23-32(31)43-35)45-37(47)30(21-15-20-28-16-9-7-10-17-28)25-34(46)33(24-29-18-11-8-12-19-29)44-39(49)50-40(3,4)5/h7-20,22-23,27,30,33-34,36,46H,6,21,24-26H2,1-5H3,(H,41,48)(H,42,43)(H,44,49)(H,45,47)/b20-15+/t27?,30-,33+,34+,36?/m1/s1
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n/an/a 0.0300n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm00107a050
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM9291
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@H]1CCOC1
Show InChI InChI=1S/C40H53N5O5/c1-40(2,3)44-38(48)34-22-28-14-7-8-15-29(28)23-45(34)24-35(46)33(21-26-11-5-4-6-12-26)42-39(49)36(30-19-20-50-25-30)43-37(47)32-18-17-27-13-9-10-16-31(27)41-32/h4-6,9-13,16-18,28-30,33-36,46H,7-8,14-15,19-25H2,1-3H3,(H,42,49)(H,43,47)(H,44,48)/t28-,29+,30-,33-,34-,35+,36-/m0/s1
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n/an/a 0.0500n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease was determined in vitro


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1277
PNG
(L-682, 679 analog 36 | tert-butyl N-[(2S,3S,5R)-5-...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCC(O)CO
Show InChI InChI=1S/C32H47N3O7/c1-21(2)28(30(40)33-19-25(37)20-36)35-29(39)24(16-22-12-8-6-9-13-22)18-27(38)26(17-23-14-10-7-11-15-23)34-31(41)42-32(3,4)5/h6-15,21,24-28,36-38H,16-20H2,1-5H3,(H,33,40)(H,34,41)(H,35,39)/t24-,25?,26+,27+,28+/m1/s1
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n/an/a 0.0500n/an/an/an/a5.530



Merck Sharp and Dohme Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 2852-7 (1991)


Article DOI: 10.1021/jm00113a025
BindingDB Entry DOI: 10.7270/Q2M906TJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM383
PNG
((3S)-oxolan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
Show InChI InChI=1S/C33H38N2O6/c36-29(28(18-23-11-5-2-6-12-23)34-33(39)41-26-15-16-40-21-26)20-25(17-22-9-3-1-4-10-22)32(38)35-31-27-14-8-7-13-24(27)19-30(31)37/h1-14,25-26,28-31,36-37H,15-21H2,(H,34,39)(H,35,38)/t25-,26+,28+,29+,30-,31+/m1/s1
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n/an/a 0.0600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease was determined in vitro


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM761
PNG
(Hydroxyethylene deriv. 12 | tert-butyl N-[(2S,3S,5...)
Show SMILES CCC(C)C(NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C38H49N5O5/c1-6-25(2)34(36(46)39-24-33-40-29-19-13-14-20-30(29)41-33)43-35(45)28(21-26-15-9-7-10-16-26)23-32(44)31(22-27-17-11-8-12-18-27)42-37(47)48-38(3,4)5/h7-20,25,28,31-32,34,44H,6,21-24H2,1-5H3,(H,39,46)(H,40,41)(H,42,47)(H,43,45)/t25?,28-,31+,32+,34?/m1/s1
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n/an/a 0.0700n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm00107a050
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM842
PNG
(Benzocycloalkyl Amines deriv. 12 | CHEMBL419923 | ...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)[C@H](O)c2ccccc12
Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-26(19-22-14-8-5-9-15-22)27(36)20-23(18-21-12-6-4-7-13-21)31(39)35-28-24-16-10-11-17-25(24)29(37)30(28)38/h4-17,23,26-30,36-38H,18-20H2,1-3H3,(H,34,40)(H,35,39)/t23-,26+,27+,28+,29-,30+/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50130373
PNG
(4-[1-Amino-1-(3-methyl-3H-imidazol-4-yl)-ethyl]-2-...)
Show SMILES CCCC[C@]1(CCCCN(C)C1=O)c1cccc(Oc2cc(ccc2C#N)[C@](C)(N)c2cncn2C)c1
Show InChI InChI=1S/C30H37N5O2/c1-5-6-14-30(15-7-8-16-34(3)28(30)36)24-10-9-11-25(17-24)37-26-18-23(13-12-22(26)19-31)29(2,32)27-20-33-21-35(27)4/h9-13,17-18,20-21H,5-8,14-16,32H2,1-4H3/t29-,30-/m0/s1
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n/an/a 0.120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit recombinant human farnesyltransferase (FTase) catalyzed incorporation of [3H]FPP into recombinant Ras-CVIM.


J Med Chem 46: 2973-84 (2003)


Article DOI: 10.1021/jm020587n
BindingDB Entry DOI: 10.7270/Q26Q1Z0P
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50369371
PNG
(CHEMBL1790750)
Show SMILES CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCO)C(O)=O)Cc1cccc2ccccc12)NC[C@@H](N)CS
Show InChI InChI=1S/C26H40N4O4S/c1-3-18(2)24(28-13-21(27)17-35)15-30(16-25(32)29-23(11-12-31)26(33)34)14-20-9-6-8-19-7-4-5-10-22(19)20/h4-10,18,21,23-24,28,31,35H,3,11-17,27H2,1-2H3,(H,29,32)(H,33,34)/t18-,21-,23+,24-/m1/s1
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n/an/a 0.123n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase


J Med Chem 41: 2651-6 (1998)


Article DOI: 10.1021/jm9800907
BindingDB Entry DOI: 10.7270/Q2WW7JCV
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50072639
PNG
((S)-2-(2-{[(S)-2-((R)-2-Amino-3-mercapto-propylami...)
Show SMILES CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(O)=O)Cc1cccc2ccccc12)NC[C@@H](N)CS
Show InChI InChI=1S/C27H42N4O3S2/c1-4-19(2)25(29-14-22(28)18-35)16-31(17-26(32)30-24(27(33)34)12-13-36-3)15-21-10-7-9-20-8-5-6-11-23(20)21/h5-11,19,22,24-25,29,35H,4,12-18,28H2,1-3H3,(H,30,32)(H,33,34)/t19?,22-,24+,25-/m1/s1
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n/an/a 0.123n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]- FPP incorporation into recombinant Ha-Ras by farnesyl transferase at 10 pM


Bioorg Med Chem Lett 8: 3311-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00586-1
BindingDB Entry DOI: 10.7270/Q2G44QSV
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM753
PNG
(Hydroxyethylene deriv. 4 | Hydroxyethylene dipepti...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C\C=C\c1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C41H54N4O6/c1-28(2)24-35(39(49)43-34(37(42)47)26-31-20-13-8-14-21-31)44-38(48)32(23-15-22-29-16-9-6-10-17-29)27-36(46)33(25-30-18-11-7-12-19-30)45-40(50)51-41(3,4)5/h6-22,28,32-36,46H,23-27H2,1-5H3,(H2,42,47)(H,43,49)(H,44,48)(H,45,50)/b22-15+/t32-,33+,34+,35+,36+/m1/s1
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n/an/a 0.150n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm00107a050
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM760
PNG
(Hydroxyethylene deriv. 11 | tert-butyl N-[(2S,3S,5...)
Show SMILES CCC(C)C(NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCC(O)CO
Show InChI InChI=1S/C33H49N3O7/c1-6-22(2)29(31(41)34-20-26(38)21-37)36-30(40)25(17-23-13-9-7-10-14-23)19-28(39)27(18-24-15-11-8-12-16-24)35-32(42)43-33(3,4)5/h7-16,22,25-29,37-39H,6,17-21H2,1-5H3,(H,34,41)(H,35,42)(H,36,40)/t22?,25-,26?,27+,28+,29?/m1/s1
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n/an/a 0.150n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm00107a050
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1276
PNG
(L-682, 679 analog 35 | tert-butyl N-[(2S,3S,5R)-5-...)
Show SMILES CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCC(O)CO
Show InChI InChI=1S/C33H49N3O7/c1-6-22(2)29(31(41)34-20-26(38)21-37)36-30(40)25(17-23-13-9-7-10-14-23)19-28(39)27(18-24-15-11-8-12-16-24)35-32(42)43-33(3,4)5/h7-16,22,25-29,37-39H,6,17-21H2,1-5H3,(H,34,41)(H,35,42)(H,36,40)/t22?,25-,26?,27+,28+,29+/m1/s1
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n/an/a 0.150n/an/an/an/a5.530



Merck Sharp and Dohme Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 2852-7 (1991)


Article DOI: 10.1021/jm00113a025
BindingDB Entry DOI: 10.7270/Q2M906TJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1046
PNG
(CHEMBL298316 | L-685,927 | tert-butyl N-[(2S,3S,5R...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-27(18-21-9-5-4-6-10-21)28(37)20-24(17-22-13-15-25(36)16-14-22)31(39)35-30-26-12-8-7-11-23(26)19-29(30)38/h4-16,24,27-30,36-38H,17-20H2,1-3H3,(H,34,40)(H,35,39)/t24-,27+,28+,29-,30+/m1/s1
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n/an/a 0.160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1039
PNG
(CHEMBL297620 | Hydroxyethylene dipeptide isostere ...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(cc1)C(C)(C)C)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C37H48N2O5/c1-36(2,3)28-18-16-25(17-19-28)20-27(34(42)39-33-29-15-11-10-14-26(29)22-32(33)41)23-31(40)30(21-24-12-8-7-9-13-24)38-35(43)44-37(4,5)6/h7-19,27,30-33,40-41H,20-23H2,1-6H3,(H,38,43)(H,39,42)/t27-,30+,31+,32-,33+/m1/s1
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n/an/a 0.170n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50130374
PNG
(4-[1-Amino-1-(3-methyl-3H-imidazol-4-yl)-ethyl]-2-...)
Show SMILES CN1CCCC[C@@](CCC2CC2)(c2cccc(Oc3cc(ccc3C#N)[C@](C)(N)c3cncn3C)c2)C1=O
Show InChI InChI=1S/C31H37N5O2/c1-30(33,28-20-34-21-36(28)3)24-12-11-23(19-32)27(18-24)38-26-8-6-7-25(17-26)31(15-13-22-9-10-22)14-4-5-16-35(2)29(31)37/h6-8,11-12,17-18,20-22H,4-5,9-10,13-16,33H2,1-3H3/t30-,31+/m0/s1
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n/an/a 0.180n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit recombinant human farnesyltransferase (FTase) catalyzed incorporation of [3H]FPP into recombinant Ras-CVIM.


J Med Chem 46: 2973-84 (2003)


Article DOI: 10.1021/jm020587n
BindingDB Entry DOI: 10.7270/Q26Q1Z0P
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50035633
PNG
(CHEMBL111143 | [(1S,2S,4R)-1-Benzyl-2-hydroxy-4-((...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12
Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(39)34-26(19-23-14-8-5-9-15-23)27(36)20-24(18-22-12-6-4-7-13-22)31(38)35-30-25-16-10-11-17-29(25)40-21-28(30)37/h4-17,24,26-28,30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/t24-,26+,27+,28-,30+/m1/s1
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n/an/a 0.180n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50130365
PNG
(4-[1-Amino-1-(3-methyl-3H-imidazol-4-yl)-ethyl]-2-...)
Show SMILES CN1CCCC[C@@](CCC(F)(F)F)(c2cccc(Oc3cc(ccc3C#N)[C@](C)(N)c3cncn3C)c2)C1=O
Show InChI InChI=1S/C29H32F3N5O2/c1-27(34,25-18-35-19-37(25)3)21-10-9-20(17-33)24(16-21)39-23-8-6-7-22(15-23)28(12-13-29(30,31)32)11-4-5-14-36(2)26(28)38/h6-10,15-16,18-19H,4-5,11-14,34H2,1-3H3/t27-,28+/m0/s1
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n/an/a 0.190n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit recombinant human farnesyltransferase (FTase) catalyzed incorporation of [3H]FPP into recombinant Ras-CVIM.


J Med Chem 46: 2973-84 (2003)


Article DOI: 10.1021/jm020587n
BindingDB Entry DOI: 10.7270/Q26Q1Z0P
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50035635
PNG
(CHEMBL322984 | [(1S,2S,4R)-1-Benzyl-4-((1S,2S,3R)-...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CCCc1ccccc1)C(=O)N[C@@H]1[C@H](O)[C@H](O)c2ccccc12
Show InChI InChI=1S/C35H44N2O6/c1-35(2,3)43-34(42)36-28(21-24-15-8-5-9-16-24)29(38)22-25(18-12-17-23-13-6-4-7-14-23)33(41)37-30-26-19-10-11-20-27(26)31(39)32(30)40/h4-11,13-16,19-20,25,28-32,38-40H,12,17-18,21-22H2,1-3H3,(H,36,42)(H,37,41)/t25-,28+,29+,30+,31-,32+/m1/s1
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n/an/a 0.190n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair
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