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Compile Data Set for Download or QSAR

Found 3019 hits with Last Name = 'pham' and Initial = 'p'   
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
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50003699
PNG
(CHEMBL3234952)
Show SMILES COc1ccc(cc1)-c1nc(CSc2nc(N)c(C#N)c(n2)-c2ccc3OCOc3c2)cs1
Show InChI InChI=1S/C23H17N5O3S2/c1-29-16-5-2-13(3-6-16)22-26-15(10-32-22)11-33-23-27-20(17(9-24)21(25)28-23)14-4-7-18-19(8-14)31-12-30-18/h2-8,10H,11-12H2,1H3,(H2,25,27,28)
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 1.80n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis

J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50003710
PNG
(CHEMBL3234964)
Show SMILES Nc1nc(SCc2csc(n2)N2CCOCC2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C20H18N6O3S2/c21-8-14-17(12-1-2-15-16(7-12)29-11-28-15)24-19(25-18(14)22)30-9-13-10-31-20(23-13)26-3-5-27-6-4-26/h1-2,7,10H,3-6,9,11H2,(H2,22,24,25)
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 1.90n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis

J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50003708
PNG
(CHEMBL3234962)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccccc2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H15N5O2S2/c23-9-16-19(14-6-7-17-18(8-14)29-12-28-17)26-22(27-20(16)24)31-11-15-10-30-21(25-15)13-4-2-1-3-5-13/h1-8,10H,11-12H2,(H2,24,26,27)
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 2.40n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis

J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50003700
PNG
(CHEMBL3234953)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc3OCOc3c2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C23H15N5O4S2/c24-7-15-20(12-1-3-16-18(5-12)31-10-29-16)27-23(28-21(15)25)34-9-14-8-33-22(26-14)13-2-4-17-19(6-13)32-11-30-17/h1-6,8H,9-11H2,(H2,25,27,28)
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 2.5n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis

J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50003698
PNG
(CHEMBL3234951)
Show SMILES Cc1ccc(cc1)-c1nc(CSc2nc(N)c(C#N)c(n2)-c2ccc3OCOc3c2)cs1
Show InChI InChI=1S/C23H17N5O2S2/c1-13-2-4-14(5-3-13)22-26-16(10-31-22)11-32-23-27-20(17(9-24)21(25)28-23)15-6-7-18-19(8-15)30-12-29-18/h2-8,10H,11-12H2,1H3,(H2,25,27,28)
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 3.10n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis

J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50176494
PNG
((3S)-3-(6-(3-methyl-4-(quinoxalin-2-ylamino)benzam...)
Show SMILES Cc1cc(ccc1Nc1cnc2ccccc2n1)C(=O)NCCCCC(C(=O)N[C@@H](CC(O)=O)C=O)c1cccs1
Show InChI InChI=1S/C30H31N5O5S/c1-19-15-20(11-12-23(19)34-27-17-32-24-8-2-3-9-25(24)35-27)29(39)31-13-5-4-7-22(26-10-6-14-41-26)30(40)33-21(18-36)16-28(37)38/h2-3,6,8-12,14-15,17-18,21-22H,4-5,7,13,16H2,1H3,(H,31,39)(H,33,40)(H,34,35)(H,37,38)/t21-,22?/m0/s1
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 4n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1

Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50176493
PNG
((S)-3-((S)-2-((S)-3-methyl-2-(4-(quinoxalin-2-ylam...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C27H30N6O6/c1-15(2)24(27(39)29-16(3)25(37)31-19(14-34)12-23(35)36)33-26(38)17-8-10-18(11-9-17)30-22-13-28-20-6-4-5-7-21(20)32-22/h4-11,13-16,19,24H,12H2,1-3H3,(H,29,39)(H,30,32)(H,31,37)(H,33,38)(H,35,36)/t16-,19-,24-/m0/s1
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 4n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1

Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50003648
PNG
(CHEMBL3234936)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(Cl)cc2)nc(-c2ccc(OCCO)cc2)c1C#N
Show InChI InChI=1S/C23H18ClN5O2S2/c24-16-5-1-15(2-6-16)22-27-17(12-32-22)13-33-23-28-20(19(11-25)21(26)29-23)14-3-7-18(8-4-14)31-10-9-30/h1-8,12,30H,9-10,13H2,(H2,26,28,29)
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 4.80n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis

J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50176495
PNG
((3S)-4-oxo-3-(2-phenyl-6-(4-(quinoxalin-2-ylamino)...)
Show SMILES OC(=O)C[C@H](NC(=O)C(CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c1ccccc1)C=O
Show InChI InChI=1S/C31H31N5O5/c37-20-24(18-29(38)39)35-31(41)25(21-8-2-1-3-9-21)10-6-7-17-32-30(40)22-13-15-23(16-14-22)34-28-19-33-26-11-4-5-12-27(26)36-28/h1-5,8-9,11-16,19-20,24-25H,6-7,10,17-18H2,(H,32,40)(H,34,36)(H,35,41)(H,38,39)/t24-,25?/m0/s1
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 5n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1

Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50176496
PNG
((3S)-3-(6-(4-(6-methylquinoxalin-2-ylamino)benzami...)
Show SMILES Cc1ccc2nc(Nc3ccc(cc3)C(=O)NCCCCC(C(=O)N[C@@H](CC(O)=O)C=O)c3cccs3)cnc2c1
Show InChI InChI=1S/C30H31N5O5S/c1-19-7-12-24-25(15-19)32-17-27(35-24)33-21-10-8-20(9-11-21)29(39)31-13-3-2-5-23(26-6-4-14-41-26)30(40)34-22(18-36)16-28(37)38/h4,6-12,14-15,17-18,22-23H,2-3,5,13,16H2,1H3,(H,31,39)(H,33,35)(H,34,40)(H,37,38)/t22-,23?/m0/s1
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 5n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1

Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50176510
PNG
((S)-4-oxo-3-(2-((4-(quinoxalin-2-ylamino)benzamido...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)nc1)C=O |r|
Show InChI InChI=1S/C26H22N6O5/c33-15-20(11-24(34)35)31-26(37)17-7-10-19(27-12-17)13-29-25(36)16-5-8-18(9-6-16)30-23-14-28-21-3-1-2-4-22(21)32-23/h1-10,12,14-15,20H,11,13H2,(H,29,36)(H,30,32)(H,31,37)(H,34,35)/t20-/m0/s1
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 5n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1

Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50003701
PNG
(CHEMBL3234954)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(Br)cc2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14BrN5O2S2/c23-14-4-1-12(2-5-14)21-26-15(9-31-21)10-32-22-27-19(16(8-24)20(25)28-22)13-3-6-17-18(7-13)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28)
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 5.20n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis

J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50432672
PNG
(CHEMBL2347912)
Show SMILES Oc1cc2OCC=Cc2c2oc(cc(=O)c12)-c1ccccc1 |c:6|
Show InChI InChI=1S/C18H12O4/c19-13-9-15(11-5-2-1-3-6-11)22-18-12-7-4-8-21-16(12)10-14(20)17(13)18/h1-7,9-10,20H,8H2
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 5.60n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1B1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerati...

J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50003709
PNG
(CHEMBL3234963)
Show SMILES Nc1nc(SCc2csc(n2)C2CCCCC2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H21N5O2S2/c23-9-16-19(14-6-7-17-18(8-14)29-12-28-17)26-22(27-20(16)24)31-11-15-10-30-21(25-15)13-4-2-1-3-5-13/h6-8,10,13H,1-5,11-12H2,(H2,24,26,27)
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 6.30n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis

J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50003696
PNG
(CHEMBL3234949)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(F)cc2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14FN5O2S2/c23-14-4-1-12(2-5-14)21-26-15(9-31-21)10-32-22-27-19(16(8-24)20(25)28-22)13-3-6-17-18(7-13)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28)
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 6.70n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis

J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50176500
PNG
((3S)-4-oxo-3-(6-(4-(quinoxalin-2-ylamino)benzamido...)
Show SMILES OC(=O)C[C@H](NC(=O)C(CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c1cccs1)C=O
Show InChI InChI=1S/C29H29N5O5S/c35-18-21(16-27(36)37)33-29(39)22(25-9-5-15-40-25)6-3-4-14-30-28(38)19-10-12-20(13-11-19)32-26-17-31-23-7-1-2-8-24(23)34-26/h1-2,5,7-13,15,17-18,21-22H,3-4,6,14,16H2,(H,30,38)(H,32,34)(H,33,39)(H,36,37)/t21-,22?/m0/s1
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 7n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1

Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50176519
PNG
((S)-3-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methy...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C20H27N3O7/c1-12(2)17(23-20(29)30-11-14-7-5-4-6-8-14)19(28)21-13(3)18(27)22-15(10-24)9-16(25)26/h4-8,10,12-13,15,17H,9,11H2,1-3H3,(H,21,28)(H,22,27)(H,23,29)(H,25,26)/t13-,15-,17-/m0/s1
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 8n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1

Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50176509
PNG
((3S)-3-(2-(2-fluorophenyl)-6-(4-(quinoxalin-2-ylam...)
Show SMILES OC(=O)C[C@H](NC(=O)C(CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c1ccccc1F)C=O
Show InChI InChI=1S/C31H30FN5O5/c32-25-9-2-1-7-23(25)24(31(42)36-22(19-38)17-29(39)40)8-5-6-16-33-30(41)20-12-14-21(15-13-20)35-28-18-34-26-10-3-4-11-27(26)37-28/h1-4,7,9-15,18-19,22,24H,5-6,8,16-17H2,(H,33,41)(H,35,37)(H,36,42)(H,39,40)/t22-,24?/m0/s1
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 8n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1

Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50003650
PNG
(CHEMBL3234938)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(Cl)cc2)nc(-c2ccccc2)c1C#N
Show InChI InChI=1S/C21H14ClN5S2/c22-15-8-6-14(7-9-15)20-25-16(11-28-20)12-29-21-26-18(13-4-2-1-3-5-13)17(10-23)19(24)27-21/h1-9,11H,12H2,(H2,24,26,27)
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 8.90n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis

J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50003621
PNG
(CHEMBL3234965)
Show SMILES Nc1nc(SCc2cscn2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C16H11N5O2S2/c17-4-11-14(9-1-2-12-13(3-9)23-8-22-12)20-16(21-15(11)18)25-6-10-5-24-7-19-10/h1-3,5,7H,6,8H2,(H2,18,20,21)
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 9.70n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis

J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50003702
PNG
(CHEMBL3234955)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(I)cc2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14IN5O2S2/c23-14-4-1-12(2-5-14)21-26-15(9-31-21)10-32-22-27-19(16(8-24)20(25)28-22)13-3-6-17-18(7-13)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28)
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 9.90n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis

J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50003707
PNG
(CHEMBL3234961)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(cc2)[N+]([O-])=O)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14N6O4S2/c23-8-16-19(13-3-6-17-18(7-13)32-11-31-17)26-22(27-20(16)24)34-10-14-9-33-21(25-14)12-1-4-15(5-2-12)28(29)30/h1-7,9H,10-11H2,(H2,24,26,27)
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 11n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis

J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50003705
PNG
(CHEMBL3234959)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccccc2F)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14FN5O2S2/c23-16-4-2-1-3-14(16)21-26-13(9-31-21)10-32-22-27-19(15(8-24)20(25)28-22)12-5-6-17-18(7-12)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28)
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 12n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis

J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50003697
PNG
(CHEMBL3234950)
Show SMILES Nc1nc(SCc2csc(n2)-c2cccc(F)c2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14FN5O2S2/c23-14-3-1-2-13(6-14)21-26-15(9-31-21)10-32-22-27-19(16(8-24)20(25)28-22)12-4-5-17-18(7-12)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28)
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 14n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis

J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50003649
PNG
(CHEMBL3234937)
Show SMILES CC(=O)Nc1ccc(cc1)-c1nc(SCc2csc(n2)-c2ccc(Cl)cc2)nc(N)c1C#N
Show InChI InChI=1S/C23H17ClN6OS2/c1-13(31)27-17-8-4-14(5-9-17)20-19(10-25)21(26)30-23(29-20)33-12-18-11-32-22(28-18)15-2-6-16(24)7-3-15/h2-9,11H,12H2,1H3,(H,27,31)(H2,26,29,30)
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 14n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis

J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50003692
PNG
(CHEMBL3234945)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(Cl)cc2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14ClN5O2S2/c23-14-4-1-12(2-5-14)21-26-15(9-31-21)10-32-22-27-19(16(8-24)20(25)28-22)13-3-6-17-18(7-13)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28)
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 14n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis

J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50432672
PNG
(CHEMBL2347912)
Show SMILES Oc1cc2OCC=Cc2c2oc(cc(=O)c12)-c1ccccc1 |c:6|
Show InChI InChI=1S/C18H12O4/c19-13-9-15(11-5-2-1-3-6-11)22-18-12-7-4-8-21-16(12)10-14(20)17(13)18/h1-7,9-10,20H,8H2
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 14n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...

J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50003689
PNG
(CHEMBL3234940)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(Cl)cc2)nc(-c2ccc(O)cc2)c1C#N
Show InChI InChI=1S/C21H14ClN5OS2/c22-14-5-1-13(2-6-14)20-25-15(10-29-20)11-30-21-26-18(17(9-23)19(24)27-21)12-3-7-16(28)8-4-12/h1-8,10,28H,11H2,(H2,24,26,27)
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 15n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis

J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50003695
PNG
(CHEMBL3234948)
Show SMILES Nc1nc(SCc2coc(n2)-c2cccc(F)c2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14FN5O3S/c23-14-3-1-2-13(6-14)21-26-15(9-29-21)10-32-22-27-19(16(8-24)20(25)28-22)12-4-5-17-18(7-12)31-11-30-17/h1-7,9H,10-11H2,(H2,25,27,28)
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 15n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis

J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50003693
PNG
(CHEMBL3234946)
Show SMILES Nc1nc(SCc2coc(n2)-c2ccc(Cl)cc2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14ClN5O3S/c23-14-4-1-12(2-5-14)21-26-15(9-29-21)10-32-22-27-19(16(8-24)20(25)28-22)13-3-6-17-18(7-13)31-11-30-17/h1-7,9H,10-11H2,(H2,25,27,28)
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 15n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis

J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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 16n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1B1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerati...

J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Caspase-1


(Homo sapiens (Human))		BDBM50176505
PNG
((3S)-3-(2-ethyl-6-(4-(quinoxalin-2-ylamino)benzami...)
Show SMILES CCC(CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C27H31N5O5/c1-2-18(27(37)31-21(17-33)15-25(34)35)7-5-6-14-28-26(36)19-10-12-20(13-11-19)30-24-16-29-22-8-3-4-9-23(22)32-24/h3-4,8-13,16-18,21H,2,5-7,14-15H2,1H3,(H,28,36)(H,30,32)(H,31,37)(H,34,35)/t18?,21-/m0/s1
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 16n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1

Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50003706
PNG
(CHEMBL3234960)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(cc2)C(F)(F)F)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C23H14F3N5O2S2/c24-23(25,26)14-4-1-12(2-5-14)21-29-15(9-34-21)10-35-22-30-19(16(8-27)20(28)31-22)13-3-6-17-18(7-13)33-11-32-17/h1-7,9H,10-11H2,(H2,28,30,31)
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 18n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis

J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM263
PNG
((S)-5-({5-[1-Carboxymethyl-2-oxo-3-(pyridin-3-ylme...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C(=O)CSCc1cccnc1 |r|
Show InChI InChI=1S/C24H23N3O9S3/c28-19-5-4-16(8-17(19)24(33)34)39(35,36)26-11-15-3-6-21(38-15)23(32)27-18(9-22(30)31)20(29)13-37-12-14-2-1-7-25-10-14/h1-8,10,18,26,28H,9,11-13H2,(H,27,32)(H,30,31)(H,33,34)/t18-/m0/s1
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 20 -43.9n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM226
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C(=O)CSCc1ccccc1Cl |r|
Show InChI InChI=1S/C25H23ClN2O9S3/c26-18-4-2-1-3-14(18)12-38-13-21(30)19(10-23(31)32)28-24(33)22-8-5-15(39-22)11-27-40(36,37)16-6-7-20(29)17(9-16)25(34)35/h1-9,19,27,29H,10-13H2,(H,28,33)(H,31,32)(H,34,35)/t19-/m0/s1
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 20 -43.9n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM223
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)nc1)C(=O)CSCc1ccccc1Cl |r|
Show InChI InChI=1S/C25H23ClN4O9S2/c26-18-4-2-1-3-14(18)12-40-13-21(32)19(8-23(33)34)30-24(35)15-9-27-22(28-10-15)11-29-41(38,39)16-5-6-20(31)17(7-16)25(36)37/h1-7,9-10,19,29,31H,8,11-13H2,(H,30,35)(H,33,34)(H,36,37)/t19-/m0/s1
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 20 -43.9n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM280
PNG
((S)-5-{[5-(1-Carboxymethyl-2-oxo-ethylcarbamoyl)-p...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)nc1)C=O |r|
Show InChI InChI=1S/C17H16N4O9S/c22-8-10(3-15(24)25)21-16(26)9-5-18-14(19-6-9)7-20-31(29,30)11-1-2-13(23)12(4-11)17(27)28/h1-2,4-6,8,10,20,23H,3,7H2,(H,21,26)(H,24,25)(H,27,28)/t10-/m0/s1
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 20 -43.9n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50003694
PNG
(CHEMBL3234947)
Show SMILES Nc1nc(SCc2coc(n2)-c2ccc(F)cc2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14FN5O3S/c23-14-4-1-12(2-5-14)21-26-15(9-29-21)10-32-22-27-19(16(8-24)20(25)28-22)13-3-6-17-18(7-13)31-11-30-17/h1-7,9H,10-11H2,(H2,25,27,28)
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 20n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis

J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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 20n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...

J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50113259
PNG
(CHEMBL3601433)
Show SMILES Cc1cc2c(ccc3c2oc(cc3=O)-c2ccccc2)o1
Show InChI InChI=1S/C18H12O3/c1-11-9-14-16(20-11)8-7-13-15(19)10-17(21-18(13)14)12-5-3-2-4-6-12/h2-10H,1H3
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 30n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...

J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM224
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C(=O)CSCc1ccccc1Cl |r|
Show InChI InChI=1S/C24H22ClN3O9S3/c25-16-4-2-1-3-13(16)11-38-12-19(30)17(8-22(31)32)28-23(33)20-9-26-21(39-20)10-27-40(36,37)14-5-6-18(29)15(7-14)24(34)35/h1-7,9,17,27,29H,8,10-12H2,(H,28,33)(H,31,32)(H,34,35)/t17-/m0/s1
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 30 -42.9n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM264
PNG
((S)-5-({5-[1-Carboxymethyl-2-oxo-3-(pyridin-4-ylme...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C(=O)CSCc1ccncc1 |r|
Show InChI InChI=1S/C24H23N3O9S3/c28-19-3-2-16(9-17(19)24(33)34)39(35,36)26-11-15-1-4-21(38-15)23(32)27-18(10-22(30)31)20(29)13-37-12-14-5-7-25-8-6-14/h1-9,18,26,28H,10-13H2,(H,27,32)(H,30,31)(H,33,34)/t18-/m0/s1
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 30 -42.9n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM222
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)nc1)C(=O)CSCc1ccccc1Cl |r|
Show InChI InChI=1S/C26H24ClN3O9S2/c27-20-4-2-1-3-16(20)13-40-14-23(32)21(10-24(33)34)30-25(35)15-5-6-17(28-11-15)12-29-41(38,39)18-7-8-22(31)19(9-18)26(36)37/h1-9,11,21,29,31H,10,12-14H2,(H,30,35)(H,33,34)(H,36,37)/t21-/m0/s1
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 30 -42.9n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50176508
PNG
((S)-4-oxo-3-(2-((4-(quinoxalin-2-ylamino)benzamido...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)s1)C=O
Show InChI InChI=1S/C25H21N5O5S/c31-14-17(11-23(32)33)29-25(35)21-10-9-18(36-21)12-27-24(34)15-5-7-16(8-6-15)28-22-13-26-19-3-1-2-4-20(19)30-22/h1-10,13-14,17H,11-12H2,(H,27,34)(H,28,30)(H,29,35)(H,32,33)/t17-/m0/s1
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 35n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1

Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM227
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES Cc1cc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)sc1C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1Cl |r|
Show InChI InChI=1S/C26H25ClN2O9S3/c1-14-8-16(11-28-41(37,38)17-6-7-21(30)18(9-17)26(35)36)40-24(14)25(34)29-20(10-23(32)33)22(31)13-39-12-15-4-2-3-5-19(15)27/h2-9,20,28,30H,10-13H2,1H3,(H,29,34)(H,32,33)(H,35,36)/t20-/m0/s1
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 40 -42.2n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50113261
PNG
(CHEMBL3601435)
Show SMILES O=c1cc(oc2c3cccnc3ccc12)-c1ccccc1
Show InChI InChI=1S/C18H11NO2/c20-16-11-17(12-5-2-1-3-6-12)21-18-13-7-4-10-19-15(13)9-8-14(16)18/h1-11H
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 40n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerati...

J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50003621
PNG
(CHEMBL3234965)
Show SMILES Nc1nc(SCc2cscn2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C16H11N5O2S2/c17-4-11-14(9-1-2-12-13(3-9)23-8-22-12)20-16(21-15(11)18)25-6-10-5-24-7-19-10/h1-3,5,7H,6,8H2,(H2,18,20,21)
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 42n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB603 from human adenosine A2B receptor expressed in CHO cell membranes after 2 hrs by beta scintillation counting analysis

J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50003703
PNG
(CHEMBL3234956)
Show SMILES Nc1nc(SCc2csc(n2)-c2cccc(Cl)c2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14ClN5O2S2/c23-14-3-1-2-13(6-14)21-26-15(9-31-21)10-32-22-27-19(16(8-24)20(25)28-22)12-4-5-17-18(7-12)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28)
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 42n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis

J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50176502
PNG
((3S)-4-oxo-3-(6-(4-(quinoxalin-2-yloxy)benzamido)-...)
Show SMILES OC(=O)C[C@H](NC(=O)C(CCCCNC(=O)c1ccc(Oc2cnc3ccccc3n2)cc1)c1cccs1)C=O
Show InChI InChI=1S/C29H28N4O6S/c34-18-20(16-27(35)36)32-29(38)22(25-9-5-15-40-25)6-3-4-14-30-28(37)19-10-12-21(13-11-19)39-26-17-31-23-7-1-2-8-24(23)33-26/h1-2,5,7-13,15,17-18,20,22H,3-4,6,14,16H2,(H,30,37)(H,32,38)(H,35,36)/t20-,22?/m0/s1
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 43n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1

Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50113260
PNG
(CHEMBL3601434)
Show SMILES Cc1cc2c(cc(O)c3c2oc(cc3=O)-c2ccccc2)o1
Show InChI InChI=1S/C18H12O4/c1-10-7-12-16(21-10)9-14(20)17-13(19)8-15(22-18(12)17)11-5-3-2-4-6-11/h2-9,20H,1H3
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 44n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...

J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
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