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Compile Data Set for Download or QSAR

Found 48 hits with Last Name = 'markovich' and Initial = 'km'   
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
Beta-2 adrenergic receptor


(GUINEA PIG)		BDBM82482
PNG
(TMQ, S-(+)-8-Fluoro)
Show SMILES COc1cc(C[C@@H]2NCCc3cc(O)c(O)c(F)c23)cc(OC)c1OC
Show InChI InChI=1S/C19H22FNO5/c1-24-14-7-10(8-15(25-2)19(14)26-3)6-12-16-11(4-5-21-12)9-13(22)18(23)17(16)20/h7-9,12,21-23H,4-6H2,1-3H3/t12-/m0/s1
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 45n/an/an/an/an/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity against Beta-2 adrenergic receptor in guinea pig lung membranes

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)		BDBM50019355
PNG
(1-(3,4,5-Trimethoxy-benzyl)-1,2,3,4-tetrahydro-iso...)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3
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 49n/an/an/an/an/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity against Beta-2 adrenergic receptor in guinea pig lung membranes

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50001888
PNG
((chloropromazine) [3-(2-Chloro-phenothiazin-10-yl)...)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
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 50n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for Competitive binding inhibition of [3H]-Spiperone to Dopamine receptor D2 in rat striatal membrane.

Bioorg Med Chem Lett 3: 1241-1244 (1993)


Article DOI: 10.1016/S0960-894X(00)80323-6
BindingDB Entry DOI: 10.7270/Q26W9B00
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)		BDBM82493
PNG
(CAS_128658 | NSC_128658 | TMQ, (+/-)-8-Fluoro)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)c(F)c23)cc(OC)c1OC
Show InChI InChI=1S/C19H22FNO5/c1-24-14-7-10(8-15(25-2)19(14)26-3)6-12-16-11(4-5-21-12)9-13(22)18(23)17(16)20/h7-9,12,21-23H,4-6H2,1-3H3
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 58n/an/an/an/an/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity against beta-2 adrenergic receptor in guinea pig lung membranes

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(GUINEA PIG)		BDBM82482
PNG
(TMQ, S-(+)-8-Fluoro)
Show SMILES COc1cc(C[C@@H]2NCCc3cc(O)c(O)c(F)c23)cc(OC)c1OC
Show InChI InChI=1S/C19H22FNO5/c1-24-14-7-10(8-15(25-2)19(14)26-3)6-12-16-11(4-5-21-12)9-13(22)18(23)17(16)20/h7-9,12,21-23H,4-6H2,1-3H3/t12-/m0/s1
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 76n/an/an/an/an/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity against Beta-1 adrenergic receptor in guinea pig left ventricle

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(GUINEA PIG)		BDBM50019355
PNG
(1-(3,4,5-Trimethoxy-benzyl)-1,2,3,4-tetrahydro-iso...)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3
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 87n/an/an/an/an/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity against Beta-1 adrenergic receptor in guinea pig left ventricle

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(GUINEA PIG)		BDBM82493
PNG
(CAS_128658 | NSC_128658 | TMQ, (+/-)-8-Fluoro)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)c(F)c23)cc(OC)c1OC
Show InChI InChI=1S/C19H22FNO5/c1-24-14-7-10(8-15(25-2)19(14)26-3)6-12-16-11(4-5-21-12)9-13(22)18(23)17(16)20/h7-9,12,21-23H,4-6H2,1-3H3
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 98n/an/an/an/an/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity against beta-1 adrenergic receptor in guinea pig left ventricle

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)		BDBM82497
PNG
(TMQ, R-(-)-8-Fluoro)
Show SMILES COc1cc(C[C@H]2NCCc3cc(O)c(O)c(F)c23)cc(OC)c1OC
Show InChI InChI=1S/C19H22FNO5/c1-24-14-7-10(8-15(25-2)19(14)26-3)6-12-16-11(4-5-21-12)9-13(22)18(23)17(16)20/h7-9,12,21-23H,4-6H2,1-3H3/t12-/m1/s1
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 372n/an/an/an/an/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity against Beta-2 adrenergic receptor in guinea pig lung membranes

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50281901
PNG
(CHEMBL21564 | MethanesulfonateN-[3-(2-chloro-pheno...)
Show SMILES C[N+](C)(N)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C17H21ClN3S/c1-21(2,19)11-5-10-20-14-6-3-4-7-16(14)22-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11,19H2,1-2H3/q+1
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 820n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for Competitive binding inhibition of [3H]-Spiperone to Dopamine receptor D2 in rat striatal membrane.

Bioorg Med Chem Lett 3: 1241-1244 (1993)


Article DOI: 10.1016/S0960-894X(00)80323-6
BindingDB Entry DOI: 10.7270/Q26W9B00
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(GUINEA PIG)		BDBM82497
PNG
(TMQ, R-(-)-8-Fluoro)
Show SMILES COc1cc(C[C@H]2NCCc3cc(O)c(O)c(F)c23)cc(OC)c1OC
Show InChI InChI=1S/C19H22FNO5/c1-24-14-7-10(8-15(25-2)19(14)26-3)6-12-16-11(4-5-21-12)9-13(22)18(23)17(16)20/h7-9,12,21-23H,4-6H2,1-3H3/t12-/m1/s1
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 1.15E+3n/an/an/an/an/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity against Beta-1 adrenergic receptor in guinea pig left ventricle

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50281900
PNG
(CHEMBL21398 | N'-[2-(2-Chloro-phenothiazin-10-yl)-...)
Show SMILES C[N+](C)(C)NCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C17H21ClN3S/c1-21(2,3)19-10-11-20-14-6-4-5-7-16(14)22-17-9-8-13(18)12-15(17)20/h4-9,12,19H,10-11H2,1-3H3/q+1
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 4.88E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for Competitive binding inhibition of [3H]-Spiperone to Dopamine receptor D2 in rat striatal membrane.

Bioorg Med Chem Lett 3: 1241-1244 (1993)


Article DOI: 10.1016/S0960-894X(00)80323-6
BindingDB Entry DOI: 10.7270/Q26W9B00
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50019879
PNG
(CHEMBL279905 | [3-(2-Chloro-phenothiazin-10-yl)-pr...)
Show SMILES C[N+](C)(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C18H22ClN2S/c1-21(2,3)12-6-11-20-15-7-4-5-8-17(15)22-18-10-9-14(19)13-16(18)20/h4-5,7-10,13H,6,11-12H2,1-3H3/q+1
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 8.57E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for Competitive binding inhibition of [3H]-Spiperone to Dopamine receptor D2 in rat striatal membrane.

Bioorg Med Chem Lett 3: 1241-1244 (1993)


Article DOI: 10.1016/S0960-894X(00)80323-6
BindingDB Entry DOI: 10.7270/Q26W9B00
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))		BDBM50024810
PNG
(5-Trifluoromethyl-1,2,3,4-tetrahydro-1,4-methano-n...)
Show SMILES N[C@H]1C2CCC1c1c2cccc1C(F)(F)F |THB:11:6:1:4.3,8:7:1:4.3|
Show InChI InChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-6-7-4-5-8(10(6)9)11(7)16/h1-3,7-8,11H,4-5,16H2/t7?,8?,11-/m0/s1
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 1.21E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay

J Med Chem 30: 2191-208 (1988)


BindingDB Entry DOI: 10.7270/Q2H41S10
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))		BDBM23981
PNG
((2S)-1,2,3,4-Tetrahydro-naphthalen-2-ylamine | 1,2...)
Show SMILES NC1CCc2ccccc2C1
Show InChI InChI=1S/C10H13N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10H,5-7,11H2
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 1.50E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay

J Med Chem 30: 2191-208 (1988)


BindingDB Entry DOI: 10.7270/Q2H41S10
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))		BDBM50024816
PNG
(3-Trifluoromethyl-6,7,8,9-tetrahydro-5H-5,8-methan...)
Show SMILES N[C@@H]1C2CCC1c1cc(ccc1C2)C(F)(F)F |TLB:0:1:6.11.12:4.3,7:6:1:4.3,THB:10:11:1:4.3|
Show InChI InChI=1S/C13H14F3N/c14-13(15,16)9-3-1-7-5-8-2-4-10(12(8)17)11(7)6-9/h1,3,6,8,10,12H,2,4-5,17H2/t8?,10?,12-/m1/s1
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 3.18E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay

J Med Chem 30: 2191-208 (1988)


BindingDB Entry DOI: 10.7270/Q2H41S10
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))		BDBM50024821
PNG
(4-Trifluoromethyl-6,7,8,9-tetrahydro-5H-5,8-methan...)
Show SMILES N[C@@H]1C2CCC1c1c(C2)cccc1C(F)(F)F |TLB:12:6:1:4.3,0:1:6.7.8:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C13H14F3N/c14-13(15,16)10-3-1-2-7-6-8-4-5-9(11(7)10)12(8)17/h1-3,8-9,12H,4-6,17H2/t8?,9?,12-/m1/s1
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 5.11E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay

J Med Chem 30: 2191-208 (1988)


BindingDB Entry DOI: 10.7270/Q2H41S10
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))		BDBM50024815
PNG
(6,7,8,9-Tetrahydro-5H-5,8-methano-benzocyclohepten...)
Show SMILES N[C@@H]1C2CCC1c1ccccc1C2 |TLB:0:1:6.11.12:4.3,7:6:1:4.3,THB:10:11:1:4.3|
Show InChI InChI=1S/C12H15N/c13-12-9-5-6-11(12)10-4-2-1-3-8(10)7-9/h1-4,9,11-12H,5-7,13H2/t9?,11?,12-/m1/s1
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 1.06E+5n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay

J Med Chem 30: 2191-208 (1988)


BindingDB Entry DOI: 10.7270/Q2H41S10
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))		BDBM50024812
PNG
(4-Trifluoromethyl-6,7,8,9-tetrahydro-5H-5,8-methan...)
Show SMILES N[C@H]1C2CCC1c1c(C2)cccc1C(F)(F)F |TLB:12:6:1:4.3,THB:0:1:6.7.8:4.3,9:7:1:4.3|
Show InChI InChI=1S/C13H14F3N/c14-13(15,16)10-3-1-2-7-6-8-4-5-9(11(7)10)12(8)17/h1-3,8-9,12H,4-6,17H2/t8?,9?,12-/m0/s1
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 1.91E+5n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay

J Med Chem 30: 2191-208 (1988)


BindingDB Entry DOI: 10.7270/Q2H41S10
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))		BDBM50024820
PNG
(7-Trifluoromethyl-1,2,3,4-tetrahydro-1,4-methano-n...)
Show SMILES N[C@@H]1CC2CC1c1cc(ccc21)C(F)(F)F |TLB:0:1:6.11:4,THB:7:6:4:1.2,10:11:4:1.2|
Show InChI InChI=1S/C12H12F3N/c13-12(14,15)7-1-2-8-6-3-10(9(8)5-7)11(16)4-6/h1-2,5-6,10-11H,3-4,16H2/t6?,10?,11-/m1/s1
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 2.04E+5n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay

J Med Chem 30: 2191-208 (1988)


BindingDB Entry DOI: 10.7270/Q2H41S10
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))		BDBM50024813
PNG
(1,2,3,4-Tetrahydro-1,4-methano-naphthalen-9-ylamin...)
Show SMILES NC1C2CC[C@H]1c1ccccc21 |TLB:0:1:6.11:3.4,7:6:1:3.4,10:11:1:3.4|
Show InChI InChI=1S/C11H13N/c12-11-9-5-6-10(11)8-4-2-1-3-7(8)9/h1-4,9-11H,5-6,12H2/t9-,10?,11?/m0/s1
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 2.58E+5n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay

J Med Chem 30: 2191-208 (1988)


BindingDB Entry DOI: 10.7270/Q2H41S10
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))		BDBM50024811
PNG
(8-Trifluoromethyl-1,2,3,4-tetrahydro-1,4-methano-n...)
Show SMILES N[C@@H]1CC2CC1c1c2cccc1C(F)(F)F |TLB:0:1:6.7:4,THB:11:6:4:1.2,8:7:4:1.2|
Show InChI InChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-7-6-4-8(11(7)9)10(16)5-6/h1-3,6,8,10H,4-5,16H2/t6?,8?,10-/m1/s1
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 3.50E+5n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay

J Med Chem 30: 2191-208 (1988)


BindingDB Entry DOI: 10.7270/Q2H41S10
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))		BDBM50367282
PNG
(CHEMBL49263)
Show SMILES N[C@@H]1CC2C[C@@H]1c1ccccc21 |TLB:0:1:6.11:4,THB:7:6:4:1.2,10:11:4:1.2|
Show InChI InChI=1S/C11H13N/c12-11-6-7-5-10(11)9-4-2-1-3-8(7)9/h1-4,7,10-11H,5-6,12H2/t7?,10-,11-/m1/s1
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 4.79E+5n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay

J Med Chem 30: 2191-208 (1988)


BindingDB Entry DOI: 10.7270/Q2H41S10
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))		BDBM50024817
PNG
(3-Trifluoromethyl-6,7,8,9-tetrahydro-5H-5,8-methan...)
Show SMILES N[C@H]1C2CCC1c1cc(ccc1C2)C(F)(F)F |TLB:7:6:1:4.3,THB:0:1:6.11.12:4.3,10:11:1:4.3|
Show InChI InChI=1S/C13H14F3N/c14-13(15,16)9-3-1-7-5-8-2-4-10(12(8)17)11(7)6-9/h1,3,6,8,10,12H,2,4-5,17H2/t8?,10?,12-/m0/s1
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 8.01E+5n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay

J Med Chem 30: 2191-208 (1988)


BindingDB Entry DOI: 10.7270/Q2H41S10
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))		BDBM50024814
PNG
(CHEMBL60005 | Tricyclo[6.2.2.0*2,7*]dodeca-2(7),3,...)
Show SMILES N[C@@H]1CC2CCC1c1ccccc21 |TLB:0:1:7.12:5.4,THB:8:7:1.2:5.4,11:12:1.2:5.4|
Show InChI InChI=1S/C12H15N/c13-12-7-8-5-6-11(12)10-4-2-1-3-9(8)10/h1-4,8,11-12H,5-7,13H2/t8?,11?,12-/m1/s1
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 1.30E+6n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay

J Med Chem 30: 2191-208 (1988)


BindingDB Entry DOI: 10.7270/Q2H41S10
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))		BDBM50024808
PNG
(1-Trifluoromethyl-6,7,8,9-tetrahydro-5H-5,8-methan...)
Show SMILES N[C@H]1C2CCC1c1cccc(c1C2)C(F)(F)F |TLB:7:6:1:4.3,THB:10:11:1:4.3,0:1:11.6.12:4.3|
Show InChI InChI=1S/C13H14F3N/c14-13(15,16)11-3-1-2-8-9-5-4-7(12(9)17)6-10(8)11/h1-3,7,9,12H,4-6,17H2/t7?,9?,12-/m0/s1
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 1.43E+6n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay

J Med Chem 30: 2191-208 (1988)


BindingDB Entry DOI: 10.7270/Q2H41S10
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))		BDBM50024818
PNG
(2-Trifluoromethyl-6,7,8,9-tetrahydro-5H-5,8-methan...)
Show SMILES N[C@H]1C2CCC1c1ccc(cc1C2)C(F)(F)F |TLB:7:6:1:4.3,THB:0:1:11.6.12:4.3,10:11:1:4.3|
Show InChI InChI=1S/C13H14F3N/c14-13(15,16)9-2-4-10-8(6-9)5-7-1-3-11(10)12(7)17/h2,4,6-7,11-12H,1,3,5,17H2/t7?,11?,12-/m0/s1
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 1.80E+6n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay

J Med Chem 30: 2191-208 (1988)


BindingDB Entry DOI: 10.7270/Q2H41S10
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))		BDBM50024819
PNG
(6,7,8,9-Tetrahydro-5H-5,8-methano-benzocyclohepten...)
Show SMILES N[C@H]1C2CCC1c1ccccc1C2 |TLB:7:6:1:4.3,THB:0:1:6.11.12:4.3,10:11:1:4.3|
Show InChI InChI=1S/C12H15N/c13-12-9-5-6-11(12)10-4-2-1-3-8(10)7-9/h1-4,9,11-12H,5-7,13H2/t9?,11?,12-/m0/s1
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 8.90E+6n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay

J Med Chem 30: 2191-208 (1988)


BindingDB Entry DOI: 10.7270/Q2H41S10
More data for this
Ligand-Target Pair
Thromboxane A2 receptor


(Homo sapiens (Human))		BDBM50019355
PNG
(1-(3,4,5-Trimethoxy-benzyl)-1,2,3,4-tetrahydro-iso...)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3
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n/an/a 282n/an/an/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory activity against U-46,619-induced responses in human platelet aggregation (Thromboxane A2 alpha receptor)

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Thromboxane A2 receptor


(Homo sapiens (Human))		BDBM82497
PNG
(TMQ, R-(-)-8-Fluoro)
Show SMILES COc1cc(C[C@H]2NCCc3cc(O)c(O)c(F)c23)cc(OC)c1OC
Show InChI InChI=1S/C19H22FNO5/c1-24-14-7-10(8-15(25-2)19(14)26-3)6-12-16-11(4-5-21-12)9-13(22)18(23)17(16)20/h7-9,12,21-23H,4-6H2,1-3H3/t12-/m1/s1
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n/an/a 2.46E+3n/an/an/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory activity against U-46,619-induced responses in human platelet aggregation (Thromboxane A2 alpha receptor)

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Thromboxane A2 receptor


(Homo sapiens (Human))		BDBM82502
PNG
(TMQ, 8-Iodo)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)c(I)c23)cc(OC)c1OC
Show InChI InChI=1S/C19H22INO5/c1-24-14-7-10(8-15(25-2)19(14)26-3)6-12-16-11(4-5-21-12)9-13(22)18(23)17(16)20/h7-9,12,21-23H,4-6H2,1-3H3
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n/an/a 3.09E+3n/an/an/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory activity against U-46,619-induced responses in human platelet aggregation (Thromboxane A2 alpha receptor)

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Thromboxane A2 receptor


(Homo sapiens (Human))		BDBM82482
PNG
(TMQ, S-(+)-8-Fluoro)
Show SMILES COc1cc(C[C@@H]2NCCc3cc(O)c(O)c(F)c23)cc(OC)c1OC
Show InChI InChI=1S/C19H22FNO5/c1-24-14-7-10(8-15(25-2)19(14)26-3)6-12-16-11(4-5-21-12)9-13(22)18(23)17(16)20/h7-9,12,21-23H,4-6H2,1-3H3/t12-/m0/s1
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n/an/a 3.98E+4n/an/an/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory activity against U-46,619-induced responses in human platelet aggregation (Thromboxane A2 alpha receptor)

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Thromboxane A2 receptor


(Homo sapiens (Human))		BDBM82488
PNG
(TMQ, 5-Iodo)
Show SMILES COc1cc(CC2NCCc3c(I)c(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H22INO5/c1-24-15-7-10(8-16(25-2)19(15)26-3)6-13-12-9-14(22)18(23)17(20)11(12)4-5-21-13/h7-9,13,21-23H,4-6H2,1-3H3
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n/an/a 1.20E+5n/an/an/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory activity against U-46,619-induced responses in human platelet aggregation (Thromboxane A2 alpha receptor)

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Thromboxane A2 receptor


(Homo sapiens (Human))		BDBM82498
PNG
(TMQ, 5,8-Difluoro)
Show SMILES COc1cc(CC2NCCc3c(F)c(O)c(O)c(F)c23)cc(OC)c1OC
Show InChI InChI=1S/C19H21F2NO5/c1-25-12-7-9(8-13(26-2)19(12)27-3)6-11-14-10(4-5-22-11)15(20)17(23)18(24)16(14)21/h7-8,11,22-24H,4-6H2,1-3H3
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n/an/a 1.58E+5n/an/an/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory activity against U-46,619-induced responses in human platelet aggregation (Thromboxane A2 alpha receptor)

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Thromboxane A2 receptor


(Homo sapiens (Human))		BDBM82504
PNG
(TMQ, 5-TrifluoroMe)
Show SMILES COc1cc(CC2NCCc3c2cc(O)c(O)c3C(F)(F)F)cc(OC)c1OC
Show InChI InChI=1S/C20H22F3NO5/c1-27-15-7-10(8-16(28-2)19(15)29-3)6-13-12-9-14(25)18(26)17(20(21,22)23)11(12)4-5-24-13/h7-9,13,24-26H,4-6H2,1-3H3
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n/an/a 8.32E+5n/an/an/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory activity against U-46,619-induced responses in human platelet aggregation (Thromboxane A2 alpha receptor)

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)		BDBM82504
PNG
(TMQ, 5-TrifluoroMe)
Show SMILES COc1cc(CC2NCCc3c2cc(O)c(O)c3C(F)(F)F)cc(OC)c1OC
Show InChI InChI=1S/C20H22F3NO5/c1-27-15-7-10(8-16(28-2)19(15)29-3)6-13-12-9-14(25)18(26)17(20(21,22)23)11(12)4-5-24-13/h7-9,13,24-26H,4-6H2,1-3H3
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n/an/an/an/a 129n/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-2 adrenergic receptor in guinea pig trachea after treatment with the compound

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)		BDBM82482
PNG
(TMQ, S-(+)-8-Fluoro)
Show SMILES COc1cc(C[C@@H]2NCCc3cc(O)c(O)c(F)c23)cc(OC)c1OC
Show InChI InChI=1S/C19H22FNO5/c1-24-14-7-10(8-15(25-2)19(14)26-3)6-12-16-11(4-5-21-12)9-13(22)18(23)17(16)20/h7-9,12,21-23H,4-6H2,1-3H3/t12-/m0/s1
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n/an/an/an/a 295n/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-2 adrenergic receptor in guinea pig trachea

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(GUINEA PIG)		BDBM82504
PNG
(TMQ, 5-TrifluoroMe)
Show SMILES COc1cc(CC2NCCc3c2cc(O)c(O)c3C(F)(F)F)cc(OC)c1OC
Show InChI InChI=1S/C20H22F3NO5/c1-27-15-7-10(8-16(28-2)19(15)29-3)6-13-12-9-14(25)18(26)17(20(21,22)23)11(12)4-5-24-13/h7-9,13,24-26H,4-6H2,1-3H3
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n/an/an/an/a 2.82E+3n/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-1 adrenergic receptor in guinea pig atria after treatment with the compound

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)		BDBM82502
PNG
(TMQ, 8-Iodo)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)c(I)c23)cc(OC)c1OC
Show InChI InChI=1S/C19H22INO5/c1-24-14-7-10(8-15(25-2)19(14)26-3)6-12-16-11(4-5-21-12)9-13(22)18(23)17(16)20/h7-9,12,21-23H,4-6H2,1-3H3
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n/an/an/an/a 1.18E+3n/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-2 adrenergic receptor in guinea pig trachea after treatment with the compound

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)		BDBM50019355
PNG
(1-(3,4,5-Trimethoxy-benzyl)-1,2,3,4-tetrahydro-iso...)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3
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n/an/an/an/a 26n/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-2 adrenergic receptor in guinea pig trachea after treatment with the compound

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)		BDBM82498
PNG
(TMQ, 5,8-Difluoro)
Show SMILES COc1cc(CC2NCCc3c(F)c(O)c(O)c(F)c23)cc(OC)c1OC
Show InChI InChI=1S/C19H21F2NO5/c1-25-12-7-9(8-13(26-2)19(12)27-3)6-11-14-10(4-5-22-11)15(20)17(23)18(24)16(14)21/h7-8,11,22-24H,4-6H2,1-3H3
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n/an/an/an/a 240n/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-2 adrenergic receptor in guinea pig trachea after treatment with the compound

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(GUINEA PIG)		BDBM82498
PNG
(TMQ, 5,8-Difluoro)
Show SMILES COc1cc(CC2NCCc3c(F)c(O)c(O)c(F)c23)cc(OC)c1OC
Show InChI InChI=1S/C19H21F2NO5/c1-25-12-7-9(8-13(26-2)19(12)27-3)6-11-14-10(4-5-22-11)15(20)17(23)18(24)16(14)21/h7-8,11,22-24H,4-6H2,1-3H3
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n/an/an/an/a 501n/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-1 adrenergic receptor in guinea pig atria after treatment with the compound

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(GUINEA PIG)		BDBM82502
PNG
(TMQ, 8-Iodo)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)c(I)c23)cc(OC)c1OC
Show InChI InChI=1S/C19H22INO5/c1-24-14-7-10(8-15(25-2)19(14)26-3)6-12-16-11(4-5-21-12)9-13(22)18(23)17(16)20/h7-9,12,21-23H,4-6H2,1-3H3
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n/an/an/an/a 2.95E+3n/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-1 adrenergic receptor in guinea pig atria after treatment with the compound

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(GUINEA PIG)		BDBM82482
PNG
(TMQ, S-(+)-8-Fluoro)
Show SMILES COc1cc(C[C@@H]2NCCc3cc(O)c(O)c(F)c23)cc(OC)c1OC
Show InChI InChI=1S/C19H22FNO5/c1-24-14-7-10(8-15(25-2)19(14)26-3)6-12-16-11(4-5-21-12)9-13(22)18(23)17(16)20/h7-9,12,21-23H,4-6H2,1-3H3/t12-/m0/s1
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n/an/an/an/a 240n/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-1 adrenergic receptor in guinea pig atria

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)		BDBM82488
PNG
(TMQ, 5-Iodo)
Show SMILES COc1cc(CC2NCCc3c(I)c(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H22INO5/c1-24-15-7-10(8-16(25-2)19(15)26-3)6-13-12-9-14(22)18(23)17(20)11(12)4-5-21-13/h7-9,13,21-23H,4-6H2,1-3H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
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n/an/an/an/a 2.24E+3n/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-2 adrenergic receptor in guinea pig trachea after treatment with the compound

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(GUINEA PIG)		BDBM82488
PNG
(TMQ, 5-Iodo)
Show SMILES COc1cc(CC2NCCc3c(I)c(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H22INO5/c1-24-15-7-10(8-16(25-2)19(15)26-3)6-13-12-9-14(22)18(23)17(20)11(12)4-5-21-13/h7-9,13,21-23H,4-6H2,1-3H3
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n/an/an/an/a>3.16E+4n/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-1 adrenergic receptor in guinea pig atria after treatment with the compound

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(GUINEA PIG)		BDBM50019355
PNG
(1-(3,4,5-Trimethoxy-benzyl)-1,2,3,4-tetrahydro-iso...)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3
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n/an/an/an/a 174n/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-1 adrenergic receptor in guinea pig atria after treatment with the compound

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)		BDBM82497
PNG
(TMQ, R-(-)-8-Fluoro)
Show SMILES COc1cc(C[C@H]2NCCc3cc(O)c(O)c(F)c23)cc(OC)c1OC
Show InChI InChI=1S/C19H22FNO5/c1-24-14-7-10(8-15(25-2)19(14)26-3)6-12-16-11(4-5-21-12)9-13(22)18(23)17(16)20/h7-9,12,21-23H,4-6H2,1-3H3/t12-/m1/s1
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n/an/an/an/a 3.55E+3n/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-2 adrenergic receptor in guinea pig trachea

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(GUINEA PIG)		BDBM82497
PNG
(TMQ, R-(-)-8-Fluoro)
Show SMILES COc1cc(C[C@H]2NCCc3cc(O)c(O)c(F)c23)cc(OC)c1OC
Show InChI InChI=1S/C19H22FNO5/c1-24-14-7-10(8-15(25-2)19(14)26-3)6-12-16-11(4-5-21-12)9-13(22)18(23)17(16)20/h7-9,12,21-23H,4-6H2,1-3H3/t12-/m1/s1
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UniProtKB/TrEMBL

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n/an/an/an/a 6.03E+3n/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-1 adrenergic receptor in guinea pig atria

J Med Chem 35: 466-79 (1992)


BindingDB Entry DOI: 10.7270/Q27D2WF8
More data for this
Ligand-Target Pair