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PubMed code 18348514

Compile data set for download or QSAR
Found 16 hits of Enzyme Inhibition Constant Data   
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
Albumin


(Homo sapiens (Human))		BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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PubMed
n/an/an/a 6.61E+5n/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Binding affinity to 100 uM human serum albumin at 10 uM by PAMPA method

J Med Chem 51: 2009-17 (2008)


Article DOI: 10.1021/jm7012826
BindingDB Entry DOI: 10.7270/Q28053XB
More data for this
Ligand-Target Pair
Albumin


(Homo sapiens (Human))		BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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n/an/an/a 4.37E+5n/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Binding affinity to 100 uM human serum albumin at 50 uM by PAMPA method

J Med Chem 51: 2009-17 (2008)


Article DOI: 10.1021/jm7012826
BindingDB Entry DOI: 10.7270/Q28053XB
More data for this
Ligand-Target Pair
Albumin


(Homo sapiens (Human))		BDBM50343352
PNG
(2-hydroxy-3-(3-oxo-1-phenylbutyl)-4H-chromen-4-one...)
Show SMILES CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
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n/an/an/a 4.68E+3n/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Binding affinity to human serum albumin by PAMPA method

J Med Chem 51: 2009-17 (2008)


Article DOI: 10.1021/jm7012826
BindingDB Entry DOI: 10.7270/Q28053XB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Albumin


(Homo sapiens (Human))		BDBM50367247
PNG
(QUININE | Quinamm | Quinsan | cid_3034034)
Show SMILES COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |THB:20:19:12.13:16.15,10:12:19.18:16.15|
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
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n/an/an/a 3.09E+5n/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Binding affinity to human serum albumin by PAMPA method

J Med Chem 51: 2009-17 (2008)


Article DOI: 10.1021/jm7012826
BindingDB Entry DOI: 10.7270/Q28053XB
More data for this
Ligand-Target Pair
Albumin


(Homo sapiens (Human))		BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1 |c:10|
Show InChI InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
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n/an/an/a 2.45E+4n/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Binding affinity to human serum albumin by PAMPA method

J Med Chem 51: 2009-17 (2008)


Article DOI: 10.1021/jm7012826
BindingDB Entry DOI: 10.7270/Q28053XB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Albumin


(Homo sapiens (Human))		BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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n/an/an/a 4.37E+5n/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Binding affinity to human serum albumin by PAMPA method

J Med Chem 51: 2009-17 (2008)


Article DOI: 10.1021/jm7012826
BindingDB Entry DOI: 10.7270/Q28053XB
More data for this
Ligand-Target Pair
Albumin


(Homo sapiens (Human))		BDBM85031
PNG
(CAS_604-75-1 | NSC_4616 | Oxazepam)
Show SMILES OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O |t:2|
Show InChI InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
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n/an/an/a 6.92E+4n/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Binding affinity to human serum albumin by PAMPA method

J Med Chem 51: 2009-17 (2008)


Article DOI: 10.1021/jm7012826
BindingDB Entry DOI: 10.7270/Q28053XB
More data for this
Ligand-Target Pair
Albumin


(Homo sapiens (Human))		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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n/an/an/a 5.50E+4n/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Binding affinity to human serum albumin by PAMPA method

J Med Chem 51: 2009-17 (2008)


Article DOI: 10.1021/jm7012826
BindingDB Entry DOI: 10.7270/Q28053XB
More data for this
Ligand-Target Pair
Albumin


(Homo sapiens (Human))		BDBM50027886
PNG
(1-Butyl-3-(p-methylphenylsulfonyl)urea | 1-Butyl-3...)
Show SMILES CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
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n/an/an/a 6.03E+3n/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Binding affinity to human serum albumin by PAMPA method

J Med Chem 51: 2009-17 (2008)


Article DOI: 10.1021/jm7012826
BindingDB Entry DOI: 10.7270/Q28053XB
More data for this
Ligand-Target Pair
Albumin


(Homo sapiens (Human))		BDBM50240510
PNG
(CHEMBL898 | DIFLUNISAL)
Show SMILES OC(=O)c1cc(ccc1O)-c1ccc(F)cc1F
Show InChI InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)
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n/an/an/a 1.23E+3n/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Binding affinity to human serum albumin by PAMPA method

J Med Chem 51: 2009-17 (2008)


Article DOI: 10.1021/jm7012826
BindingDB Entry DOI: 10.7270/Q28053XB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Albumin


(Homo sapiens (Human))		BDBM50338982
PNG
((R)-5-((3,4-dimethoxyphenethyl)(methyl)amino)-2-(3...)
Show SMILES COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC |r|
Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1
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n/an/an/a 6.46E+5n/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Binding affinity to human serum albumin by PAMPA method

J Med Chem 51: 2009-17 (2008)


Article DOI: 10.1021/jm7012826
BindingDB Entry DOI: 10.7270/Q28053XB
More data for this
Ligand-Target Pair
Albumin


(Homo sapiens (Human))		BDBM13066
PNG
(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid...)
Show SMILES OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
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n/an/an/a 2.46E+3n/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Binding affinity to human serum albumin by PAMPA method

J Med Chem 51: 2009-17 (2008)


Article DOI: 10.1021/jm7012826
BindingDB Entry DOI: 10.7270/Q28053XB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Albumin


(Homo sapiens (Human))		BDBM35229
PNG
(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...)
Show SMILES CNCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
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n/an/an/a 8.51E+5n/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Binding affinity to human serum albumin by PAMPA method

J Med Chem 51: 2009-17 (2008)


Article DOI: 10.1021/jm7012826
BindingDB Entry DOI: 10.7270/Q28053XB
More data for this
Ligand-Target Pair
Albumin


(Homo sapiens (Human))		BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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n/an/an/a 3.55E+5n/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Binding affinity to 50 uM human serum albumin at 10 uM by PAMPA method

J Med Chem 51: 2009-17 (2008)


Article DOI: 10.1021/jm7012826
BindingDB Entry DOI: 10.7270/Q28053XB
More data for this
Ligand-Target Pair
Albumin


(Homo sapiens (Human))		BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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n/an/an/a 6.03E+5n/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Binding affinity to 300 uM human serum albumin at 10 uM by PAMPA method

J Med Chem 51: 2009-17 (2008)


Article DOI: 10.1021/jm7012826
BindingDB Entry DOI: 10.7270/Q28053XB
More data for this
Ligand-Target Pair
Albumin


(Homo sapiens (Human))		BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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n/an/an/a 6.31E+5n/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Binding affinity to 600 uM human serum albumin at 10 uM by PAMPA method

J Med Chem 51: 2009-17 (2008)


Article DOI: 10.1021/jm7012826
BindingDB Entry DOI: 10.7270/Q28053XB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%