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Compile Data Set for Download or QSAR

Found 332 hits with Last Name = 'heitman' and Initial = 'lh'   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50095768
PNG
(CHEMBL3590463)
Show SMILES CCCCCCCc1cccc(CCCCCCC)[n+]1C
Show InChI InChI=1S/C20H36N.CHF3O3S/c1-4-6-8-10-12-15-19-17-14-18-20(21(19)3)16-13-11-9-7-5-2;2-1(3,4)8(5,6)7/h14,17-18H,4-13,15-16H2,1-3H3;(H,5,6,7)/q+1;/p-1
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0.280n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay


J Med Chem 58: 5916-29 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00518
BindingDB Entry DOI: 10.7270/Q2FX7C6V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50077906
PNG
(CHEMBL3305901)
Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F
Show InChI InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3/t18-,20+,21-,23+/m1/s1
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0.550n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry


Eur J Med Chem 93: 121-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.063
BindingDB Entry DOI: 10.7270/Q25M67DX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50077924
PNG
(CHEMBL3417124)
Show SMILES COc1cc2CCC(N[C@@H]3CC[C@](C3)(C(C)C)C(=O)N3CCc4ccc(cc4C3)C(F)(F)F)c2cc1OC
Show InChI InChI=1S/C30H37F3N2O3/c1-18(2)29(28(36)35-12-10-19-5-7-22(30(31,32)33)13-21(19)17-35)11-9-23(16-29)34-25-8-6-20-14-26(37-3)27(38-4)15-24(20)25/h5,7,13-15,18,23,25,34H,6,8-12,16-17H2,1-4H3/t23-,25?,29+/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry


Eur J Med Chem 93: 121-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.063
BindingDB Entry DOI: 10.7270/Q25M67DX
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50117137
PNG
(CHEMBL3613124)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(N)nc(SCc2cscn2)c1C#N
Show InChI InChI=1S/C18H13N5OS2/c1-24-13-4-2-11(3-5-13)16-14(6-19)17(21)23-18(15(16)7-20)26-9-12-8-25-10-22-12/h2-5,8,10H,9H2,1H3,(H2,21,23)
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1.30n/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 by competition association assay


Eur J Med Chem 101: 681-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.023
BindingDB Entry DOI: 10.7270/Q2FX7C8R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003646
PNG
(CHEMBL3235279)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(Cl)cc2)c(C#N)c(-c2ccc(OCCO)cc2)c1C#N
Show InChI InChI=1S/C25H18ClN5O2S2/c26-17-5-1-16(2-6-17)24-30-18(13-34-24)14-35-25-21(12-28)22(20(11-27)23(29)31-25)15-3-7-19(8-4-15)33-10-9-32/h1-8,13,32H,9-10,14H2,(H2,29,31)
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1.40n/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 by competition association assay


Eur J Med Chem 101: 681-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.023
BindingDB Entry DOI: 10.7270/Q2FX7C8R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50117143
PNG
(CHEMBL3613120)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(Cl)cc2)c(C#N)c(-c2ccc(O)cc2)c1C#N
Show InChI InChI=1S/C23H14ClN5OS2/c24-15-5-1-14(2-6-15)22-28-16(11-31-22)12-32-23-19(10-26)20(18(9-25)21(27)29-23)13-3-7-17(30)8-4-13/h1-8,11,30H,12H2,(H2,27,29)
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1.5n/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 by competition association assay


Eur J Med Chem 101: 681-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.023
BindingDB Entry DOI: 10.7270/Q2FX7C8R
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50095652
PNG
(CHEMBL3590452)
Show SMILES CN(CCCCOc1ccc(cc1)[N+]([O-])=O)CCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C19H23N3O5/c1-20(14-12-16-4-6-17(7-5-16)21(23)24)13-2-3-15-27-19-10-8-18(9-11-19)22(25)26/h4-11H,2-3,12-15H2,1H3
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1.60n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay


J Med Chem 58: 5916-29 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00518
BindingDB Entry DOI: 10.7270/Q2FX7C6V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50077980
PNG
(CHEMBL3417117)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCc2cc(Cl)ccc12)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F
Show InChI InChI=1S/C28H32ClF3N2O/c1-17(2)27(11-9-23(15-27)33-25-8-4-19-14-22(29)6-7-24(19)25)26(35)34-12-10-18-3-5-21(28(30,31)32)13-20(18)16-34/h3,5-7,13-14,17,23,25,33H,4,8-12,15-16H2,1-2H3/t23-,25?,27+/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry


Eur J Med Chem 93: 121-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.063
BindingDB Entry DOI: 10.7270/Q25M67DX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50095764
PNG
(CHEMBL3140084)
Show SMILES CCCCCCC[N+](CC)(CC)CC#Cc1ccc(Cl)cc1
Show InChI InChI=1S/C14H15N3O/c1-10-4-3-5-11(2)13(10)17-14(18)16-12-6-8-15-9-7-12/h3-9H,1-2H3,(H2,15,16,17,18)
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1.80n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay


J Med Chem 58: 5916-29 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00518
BindingDB Entry DOI: 10.7270/Q2FX7C6V
More data for this
Ligand-Target Pair
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
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50077912
PNG
(CHEMBL3417231)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CC(C)c2cc(Br)ccc12)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F
Show InChI InChI=1S/C29H34BrF3N2O/c1-17(2)28(27(36)35-11-9-19-4-5-21(29(31,32)33)13-20(19)16-35)10-8-23(15-28)34-26-12-18(3)25-14-22(30)6-7-24(25)26/h4-7,13-14,17-18,23,26,34H,8-12,15-16H2,1-3H3/t18?,23-,26?,28+/m1/s1
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2n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry


Eur J Med Chem 93: 121-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.063
BindingDB Entry DOI: 10.7270/Q25M67DX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50077991
PNG
(CHEMBL3417237)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)N[C@H]1C[C@@H](C)c2cc(Br)ccc12)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F
Show InChI InChI=1S/C29H34BrF3N2O/c1-17(2)28(27(36)35-11-9-19-4-5-21(29(31,32)33)13-20(19)16-35)10-8-23(15-28)34-26-12-18(3)25-14-22(30)6-7-24(25)26/h4-7,13-14,17-18,23,26,34H,8-12,15-16H2,1-3H3/t18-,23-,26+,28+/m1/s1
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2n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry


Eur J Med Chem 93: 121-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.063
BindingDB Entry DOI: 10.7270/Q25M67DX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50088301
PNG
((E)-N,N-dimethyl-N-(4-(2-p-tolyl-6,7-dihydro-5H-be...)
Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1
Show InChI InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1
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2n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]-CCL2 from human CCR2 expressed in U2OS cells incubated for 150 mins by scintillation spectrometry


Bioorg Med Chem 23: 4034-49 (2015)


Article DOI: 10.1016/j.bmc.2015.02.019
BindingDB Entry DOI: 10.7270/Q23F4RD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50077986
PNG
(CHEMBL3417111)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCc2ccccc12)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F
Show InChI InChI=1S/C28H33F3N2O/c1-18(2)27(13-11-23(16-27)32-25-10-8-20-5-3-4-6-24(20)25)26(34)33-14-12-19-7-9-22(28(29,30)31)15-21(19)17-33/h3-7,9,15,18,23,25,32H,8,10-14,16-17H2,1-2H3/t23-,25?,27+/m1/s1
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2.20n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry


Eur J Med Chem 93: 121-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.063
BindingDB Entry DOI: 10.7270/Q25M67DX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50077972
PNG
(CHEMBL3417118)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCc2cc(Br)ccc12)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F
Show InChI InChI=1S/C28H32BrF3N2O/c1-17(2)27(11-9-23(15-27)33-25-8-4-19-14-22(29)6-7-24(19)25)26(35)34-12-10-18-3-5-21(28(30,31)32)13-20(18)16-34/h3,5-7,13-14,17,23,25,33H,4,8-12,15-16H2,1-2H3/t23-,25?,27+/m1/s1
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2.30n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry


Eur J Med Chem 93: 121-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.063
BindingDB Entry DOI: 10.7270/Q25M67DX
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50117122
PNG
(CHEMBL3613127)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(N)nc(SCc2csc(n2)-c2ccc(F)cc2)c1C#N
Show InChI InChI=1S/C24H16FN5OS2/c1-31-18-8-4-14(5-9-18)21-19(10-26)22(28)30-24(20(21)11-27)33-13-17-12-32-23(29-17)15-2-6-16(25)7-3-15/h2-9,12H,13H2,1H3,(H2,28,30)
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2.30n/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 by competition association assay


Eur J Med Chem 101: 681-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.023
BindingDB Entry DOI: 10.7270/Q2FX7C8R
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50077908
PNG
(CHEMBL3417235)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)N[C@@H]1CCc2cc(Br)ccc12)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F
Show InChI InChI=1S/C28H32BrF3N2O/c1-17(2)27(11-9-23(15-27)33-25-8-4-19-14-22(29)6-7-24(19)25)26(35)34-12-10-18-3-5-21(28(30,31)32)13-20(18)16-34/h3,5-7,13-14,17,23,25,33H,4,8-12,15-16H2,1-2H3/t23-,25-,27+/m1/s1
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2.40n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry


Eur J Med Chem 93: 121-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.063
BindingDB Entry DOI: 10.7270/Q25M67DX
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
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50117134
PNG
(CHEMBL3613126)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(N)nc(SCc2csc(n2)N2CCOCC2)c1C#N
Show InChI InChI=1S/C22H20N6O2S2/c1-29-16-4-2-14(3-5-16)19-17(10-23)20(25)27-21(18(19)11-24)31-12-15-13-32-22(26-15)28-6-8-30-9-7-28/h2-5,13H,6-9,12H2,1H3,(H2,25,27)
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3.20n/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 by competition association assay


Eur J Med Chem 101: 681-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.023
BindingDB Entry DOI: 10.7270/Q2FX7C8R
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50077913
PNG
(CHEMBL3417230)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CC(C)c2ccccc12)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F
Show InChI InChI=1S/C29H35F3N2O/c1-18(2)28(12-10-23(16-28)33-26-14-19(3)24-6-4-5-7-25(24)26)27(35)34-13-11-20-8-9-22(29(30,31)32)15-21(20)17-34/h4-9,15,18-19,23,26,33H,10-14,16-17H2,1-3H3/t19?,23-,26?,28+/m1/s1
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3.40n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry


Eur J Med Chem 93: 121-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.063
BindingDB Entry DOI: 10.7270/Q25M67DX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50095769
PNG
(CHEMBL3590465)
Show SMILES CCCCCCCCCc1cccc(CCCCCCCCC)[n+]1C
Show InChI InChI=1S/C24H44N.CHF3O3S/c1-4-6-8-10-12-14-16-19-23-21-18-22-24(25(23)3)20-17-15-13-11-9-7-5-2;2-1(3,4)8(5,6)7/h18,21-22H,4-17,19-20H2,1-3H3;(H,5,6,7)/q+1;/p-1
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3.40n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay


J Med Chem 58: 5916-29 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00518
BindingDB Entry DOI: 10.7270/Q2FX7C6V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50427971
PNG
(CHEMBL2325208)
Show SMILES CCCCCCCCc1cccc(CCCCCCCC)[n+]1C
Show InChI InChI=1S/C22H40N/c1-4-6-8-10-12-14-17-21-19-16-20-22(23(21)3)18-15-13-11-9-7-5-2/h16,19-20H,4-15,17-18H2,1-3H3/q+1
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3.5n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay


J Med Chem 58: 5916-29 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00518
BindingDB Entry DOI: 10.7270/Q2FX7C6V
More data for this
Ligand-Target Pair
C-C motif chemokine 2


(Homo sapiens (Human))
BDBM50440552
PNG
(CHEMBL2426340)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCc2cc(Br)ccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C27H29BrF6N2O/c1-15(2)25(8-7-21(13-25)36-23-6-3-17-11-20(28)4-5-22(17)23)24(37)35-14-16-9-18(26(29,30)31)12-19(10-16)27(32,33)34/h4-5,9-12,15,21,23,36H,3,6-8,13-14H2,1-2H3,(H,35,37)/t21-,23?,25+/m1/s1
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3.60n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes


J Med Chem 56: 7706-14 (2013)


Article DOI: 10.1021/jm4011737
BindingDB Entry DOI: 10.7270/Q2FT8NG3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50117121
PNG
(CHEMBL3613128)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(N)nc(SCc2csc(n2)-c2ccc(Br)cc2)c1C#N
Show InChI InChI=1S/C24H16BrN5OS2/c1-31-18-8-4-14(5-9-18)21-19(10-26)22(28)30-24(20(21)11-27)33-13-17-12-32-23(29-17)15-2-6-16(25)7-3-15/h2-9,12H,13H2,1H3,(H2,28,30)
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3.80n/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 by competition association assay


Eur J Med Chem 101: 681-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.023
BindingDB Entry DOI: 10.7270/Q2FX7C8R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50117120
PNG
(CHEMBL3613129)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(N)nc(SCc2csc(n2)-c2ccc(I)cc2)c1C#N
Show InChI InChI=1S/C24H16IN5OS2/c1-31-18-8-4-14(5-9-18)21-19(10-26)22(28)30-24(20(21)11-27)33-13-17-12-32-23(29-17)15-2-6-16(25)7-3-15/h2-9,12H,13H2,1H3,(H2,28,30)
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3.90n/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 by competition association assay


Eur J Med Chem 101: 681-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.023
BindingDB Entry DOI: 10.7270/Q2FX7C8R
More data for this
Ligand-Target Pair
C-C motif chemokine 2


(Homo sapiens (Human))
BDBM50440556
PNG
(CHEMBL2426334)
Show SMILES COc1cc2CCC(N[C@@H]3CC[C@](C3)(C(C)C)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F)c2cc1OC
Show InChI InChI=1S/C29H34F6N2O3/c1-16(2)27(26(38)36-15-17-9-19(28(30,31)32)12-20(10-17)29(33,34)35)8-7-21(14-27)37-23-6-5-18-11-24(39-3)25(40-4)13-22(18)23/h9-13,16,21,23,37H,5-8,14-15H2,1-4H3,(H,36,38)/t21-,23?,27+/m1/s1
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3.90n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes


J Med Chem 56: 7706-14 (2013)


Article DOI: 10.1021/jm4011737
BindingDB Entry DOI: 10.7270/Q2FT8NG3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50095642
PNG
(CHEMBL3590446)
Show SMILES CCN(CCOc1ccc(cc1)[N+]([O-])=O)CCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C18H21N3O5/c1-2-19(12-11-15-3-5-16(6-4-15)20(22)23)13-14-26-18-9-7-17(8-10-18)21(24)25/h3-10H,2,11-14H2,1H3
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4.20n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay


J Med Chem 58: 5916-29 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00518
BindingDB Entry DOI: 10.7270/Q2FX7C6V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50077966
PNG
(CHEMBL3417119)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCc2cc(I)ccc12)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F
Show InChI InChI=1S/C28H32F3IN2O/c1-17(2)27(11-9-23(15-27)33-25-8-4-19-14-22(32)6-7-24(19)25)26(35)34-12-10-18-3-5-21(28(29,30)31)13-20(18)16-34/h3,5-7,13-14,17,23,25,33H,4,8-12,15-16H2,1-2H3/t23-,25?,27+/m1/s1
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4.40n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry


Eur J Med Chem 93: 121-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.063
BindingDB Entry DOI: 10.7270/Q25M67DX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50077911
PNG
(CHEMBL3417232)
Show SMILES COc1cc2C(CCc2cc1Br)N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F
Show InChI InChI=1S/C29H34BrF3N2O2/c1-17(2)28(27(36)35-11-9-18-4-6-21(29(31,32)33)12-20(18)16-35)10-8-22(15-28)34-25-7-5-19-13-24(30)26(37-3)14-23(19)25/h4,6,12-14,17,22,25,34H,5,7-11,15-16H2,1-3H3/t22-,25?,28+/m1/s1
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4.5n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry


Eur J Med Chem 93: 121-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.063
BindingDB Entry DOI: 10.7270/Q25M67DX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50077984
PNG
(CHEMBL3417113)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCc2c1cccc2N)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F
Show InChI InChI=1S/C28H34F3N3O/c1-17(2)27(12-10-21(15-27)33-25-9-8-22-23(25)4-3-5-24(22)32)26(35)34-13-11-18-6-7-20(28(29,30)31)14-19(18)16-34/h3-7,14,17,21,25,33H,8-13,15-16,32H2,1-2H3/t21-,25?,27+/m1/s1
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4.60n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry


Eur J Med Chem 93: 121-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.063
BindingDB Entry DOI: 10.7270/Q25M67DX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50077990
PNG
(CHEMBL3417238)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)N[C@H]1C[C@H](C)c2cc(Br)ccc12)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F
Show InChI InChI=1S/C29H34BrF3N2O/c1-17(2)28(27(36)35-11-9-19-4-5-21(29(31,32)33)13-20(19)16-35)10-8-23(15-28)34-26-12-18(3)25-14-22(30)6-7-24(25)26/h4-7,13-14,17-18,23,26,34H,8-12,15-16H2,1-3H3/t18-,23+,26-,28-/m0/s1
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4.60n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry


Eur J Med Chem 93: 121-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.063
BindingDB Entry DOI: 10.7270/Q25M67DX
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50117142
PNG
(CHEMBL3613121)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(Cl)cc2)c(C#N)c(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C24H14ClN5O2S2/c25-15-4-1-13(2-5-15)23-29-16(10-33-23)11-34-24-18(9-27)21(17(8-26)22(28)30-24)14-3-6-19-20(7-14)32-12-31-19/h1-7,10H,11-12H2,(H2,28,30)
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4.60n/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 by competition association assay


Eur J Med Chem 101: 681-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.023
BindingDB Entry DOI: 10.7270/Q2FX7C8R
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
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50077981
PNG
(CHEMBL3417116)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCc2cc(F)ccc12)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F
Show InChI InChI=1S/C28H32F4N2O/c1-17(2)27(11-9-23(15-27)33-25-8-4-19-14-22(29)6-7-24(19)25)26(35)34-12-10-18-3-5-21(28(30,31)32)13-20(18)16-34/h3,5-7,13-14,17,23,25,33H,4,8-12,15-16H2,1-2H3/t23-,25?,27+/m1/s1
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4.90n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry


Eur J Med Chem 93: 121-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.063
BindingDB Entry DOI: 10.7270/Q25M67DX
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50117144
PNG
(CHEMBL3613119)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(N)nc(SCc2csc(n2)-c2ccc(Cl)cc2)c1C#N
Show InChI InChI=1S/C24H16ClN5OS2/c1-31-18-8-4-14(5-9-18)21-19(10-26)22(28)30-24(20(21)11-27)33-13-17-12-32-23(29-17)15-2-6-16(25)7-3-15/h2-9,12H,13H2,1H3,(H2,28,30)
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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 by competition association assay


Eur J Med Chem 101: 681-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.023
BindingDB Entry DOI: 10.7270/Q2FX7C8R
More data for this
Ligand-Target Pair
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50427960
PNG
(CHEMBL2324244)
Show SMILES C[n+]1c(CCCOc2ccc(Cl)cc2)cccc1CCCOc1ccc(Cl)cc1
Show InChI InChI=1S/C24H26Cl2NO2/c1-27-21(7-3-17-28-23-13-9-19(25)10-14-23)5-2-6-22(27)8-4-18-29-24-15-11-20(26)12-16-24/h2,5-6,9-16H,3-4,7-8,17-18H2,1H3/q+1
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6n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay


J Med Chem 58: 5916-29 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00518
BindingDB Entry DOI: 10.7270/Q2FX7C6V
More data for this
Ligand-Target Pair
C-C motif chemokine 2


(Homo sapiens (Human))
BDBM50440549
PNG
(CHEMBL2426351)
Show SMILES COc1ccc2C(CCc2c1)N[C@@H]1CC[C@](C1)(C(C)C)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C28H32F6N2O2/c1-16(2)26(9-8-21(14-26)36-24-7-4-18-12-22(38-3)5-6-23(18)24)25(37)35-15-17-10-19(27(29,30)31)13-20(11-17)28(32,33)34/h5-6,10-13,16,21,24,36H,4,7-9,14-15H2,1-3H3,(H,35,37)/t21-,24?,26+/m1/s1
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6.10n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes


J Med Chem 56: 7706-14 (2013)


Article DOI: 10.1021/jm4011737
BindingDB Entry DOI: 10.7270/Q2FT8NG3
More data for this
Ligand-Target Pair
C-C motif chemokine 2


(Homo sapiens (Human))
BDBM50440557
PNG
(CHEMBL2426335)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCc2cc3OCOc3cc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C28H30F6N2O3/c1-15(2)26(25(37)35-13-16-7-18(27(29,30)31)10-19(8-16)28(32,33)34)6-5-20(12-26)36-22-4-3-17-9-23-24(11-21(17)22)39-14-38-23/h7-11,15,20,22,36H,3-6,12-14H2,1-2H3,(H,35,37)/t20-,22?,26+/m1/s1
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6.30n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes


J Med Chem 56: 7706-14 (2013)


Article DOI: 10.1021/jm4011737
BindingDB Entry DOI: 10.7270/Q2FT8NG3
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
C-C motif chemokine 2


(Homo sapiens (Human))
BDBM50257898
PNG
((1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-1-isopr...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCOCC1)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H30F6N2O2/c1-14(2)21(6-3-19(12-21)31-18-4-7-33-8-5-18)20(32)30-13-15-9-16(22(24,25)26)11-17(10-15)23(27,28)29/h9-11,14,18-19,31H,3-8,12-13H2,1-2H3,(H,30,32)/t19-,21+/m1/s1
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6.80n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes


J Med Chem 56: 7706-14 (2013)


Article DOI: 10.1021/jm4011737
BindingDB Entry DOI: 10.7270/Q2FT8NG3
More data for this
Ligand-Target Pair
C-C motif chemokine 2


(Homo sapiens (Human))
BDBM50440552
PNG
(CHEMBL2426340)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCc2cc(Br)ccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C27H29BrF6N2O/c1-15(2)25(8-7-21(13-25)36-23-6-3-17-11-20(28)4-5-22(17)23)24(37)35-14-16-9-18(26(29,30)31)12-19(10-16)27(32,33)34/h4-5,9-12,15,21,23,36H,3,6-8,13-14H2,1-2H3,(H,35,37)/t21-,23?,25+/m1/s1
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7.20n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes


J Med Chem 56: 7706-14 (2013)


Article DOI: 10.1021/jm4011737
BindingDB Entry DOI: 10.7270/Q2FT8NG3
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50077925
PNG
(CHEMBL3417123)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCc2ccc(Cl)cc12)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F
Show InChI InChI=1S/C28H32ClF3N2O/c1-17(2)27(11-9-23(15-27)33-25-8-5-19-4-7-22(29)14-24(19)25)26(35)34-12-10-18-3-6-21(28(30,31)32)13-20(18)16-34/h3-4,6-7,13-14,17,23,25,33H,5,8-12,15-16H2,1-2H3/t23-,25?,27+/m1/s1
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7.90n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry


Eur J Med Chem 93: 121-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.063
BindingDB Entry DOI: 10.7270/Q25M67DX
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50117136
PNG
(CHEMBL3613125)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(N)nc(SCc2csc(n2)-c2ccccc2)c1C#N
Show InChI InChI=1S/C24H17N5OS2/c1-30-18-9-7-15(8-10-18)21-19(11-25)22(27)29-24(20(21)12-26)32-14-17-13-31-23(28-17)16-5-3-2-4-6-16/h2-10,13H,14H2,1H3,(H2,27,29)
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8.40n/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 by competition association assay


Eur J Med Chem 101: 681-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.023
BindingDB Entry DOI: 10.7270/Q2FX7C8R
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))
BDBM50117104
PNG
(CHEMBL3613133)
Show SMILES COc1ccc(cc1)-c1nc(CSc2nc(N)c(C#N)c(-c3ccc(OC)cc3)c2C#N)cs1
Show InChI InChI=1S/C25H19N5O2S2/c1-31-18-7-3-15(4-8-18)22-20(11-26)23(28)30-25(21(22)12-27)34-14-17-13-33-24(29-17)16-5-9-19(32-2)10-6-16/h3-10,13H,14H2,1-2H3,(H2,28,30)
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9.30n/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 by competition association assay


Eur J Med Chem 101: 681-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.023
BindingDB Entry DOI: 10.7270/Q2FX7C8R
More data for this
Ligand-Target Pair
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