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Compile Data Set for Download or QSAR

Found 230 hits with Last Name = 'myers' 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
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50019492
PNG
((+)2-(2-Methoxy-2,3-dihydro-benzo[1,4]dioxin-2-yl)...)
Show SMILES COC1(COc2ccccc2O1)C1=NCCN1 |t:14|
Show InChI InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)
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0.360n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 2000-3 (1986)


BindingDB Entry DOI: 10.7270/Q20V8G02
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50019492
PNG
((+)2-(2-Methoxy-2,3-dihydro-benzo[1,4]dioxin-2-yl)...)
Show SMILES COC1(COc2ccccc2O1)C1=NCCN1 |t:14|
Show InChI InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)
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0.800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 2000-3 (1986)


BindingDB Entry DOI: 10.7270/Q20V8G02
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50225888
PNG
(CHEMBL61325)
Show SMILES CC1(COc2ccccc2O1)C1=NCCN1 |t:13|
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2.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 2000-3 (1986)


BindingDB Entry DOI: 10.7270/Q20V8G02
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50225888
PNG
(CHEMBL61325)
Show SMILES CC1(COc2ccccc2O1)C1=NCCN1 |t:13|
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4.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 2000-3 (1986)


BindingDB Entry DOI: 10.7270/Q20V8G02
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50225887
PNG
(CHEMBL61234)
Show SMILES CC(=C)C1(COc2ccccc2O1)C1=NCCN1 |t:15|
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8n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 2000-3 (1986)


BindingDB Entry DOI: 10.7270/Q20V8G02
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50225887
PNG
(CHEMBL61234)
Show SMILES CC(=C)C1(COc2ccccc2O1)C1=NCCN1 |t:15|
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16n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 2000-3 (1986)


BindingDB Entry DOI: 10.7270/Q20V8G02
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50019492
PNG
((+)2-(2-Methoxy-2,3-dihydro-benzo[1,4]dioxin-2-yl)...)
Show SMILES COC1(COc2ccccc2O1)C1=NCCN1 |t:14|
Show InChI InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)
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27n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 2000-3 (1986)


BindingDB Entry DOI: 10.7270/Q20V8G02
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50019492
PNG
((+)2-(2-Methoxy-2,3-dihydro-benzo[1,4]dioxin-2-yl)...)
Show SMILES COC1(COc2ccccc2O1)C1=NCCN1 |t:14|
Show InChI InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)
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66n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 2000-3 (1986)


BindingDB Entry DOI: 10.7270/Q20V8G02
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50019492
PNG
((+)2-(2-Methoxy-2,3-dihydro-benzo[1,4]dioxin-2-yl)...)
Show SMILES COC1(COc2ccccc2O1)C1=NCCN1 |t:14|
Show InChI InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)
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256n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 2000-3 (1986)


BindingDB Entry DOI: 10.7270/Q20V8G02
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50225888
PNG
(CHEMBL61325)
Show SMILES CC1(COc2ccccc2O1)C1=NCCN1 |t:13|
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285n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 2000-3 (1986)


BindingDB Entry DOI: 10.7270/Q20V8G02
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50225888
PNG
(CHEMBL61325)
Show SMILES CC1(COc2ccccc2O1)C1=NCCN1 |t:13|
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449n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 2000-3 (1986)


BindingDB Entry DOI: 10.7270/Q20V8G02
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50225888
PNG
(CHEMBL61325)
Show SMILES CC1(COc2ccccc2O1)C1=NCCN1 |t:13|
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487n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 2000-3 (1986)


BindingDB Entry DOI: 10.7270/Q20V8G02
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50225887
PNG
(CHEMBL61234)
Show SMILES CC(=C)C1(COc2ccccc2O1)C1=NCCN1 |t:15|
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1.47E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 2000-3 (1986)


BindingDB Entry DOI: 10.7270/Q20V8G02
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50225887
PNG
(CHEMBL61234)
Show SMILES CC(=C)C1(COc2ccccc2O1)C1=NCCN1 |t:15|
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1.79E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 2000-3 (1986)


BindingDB Entry DOI: 10.7270/Q20V8G02
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50019492
PNG
((+)2-(2-Methoxy-2,3-dihydro-benzo[1,4]dioxin-2-yl)...)
Show SMILES COC1(COc2ccccc2O1)C1=NCCN1 |t:14|
Show InChI InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)
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6.76E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 2000-3 (1986)


BindingDB Entry DOI: 10.7270/Q20V8G02
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50225887
PNG
(CHEMBL61234)
Show SMILES CC(=C)C1(COc2ccccc2O1)C1=NCCN1 |t:15|
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8.73E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 2000-3 (1986)


BindingDB Entry DOI: 10.7270/Q20V8G02
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50225888
PNG
(CHEMBL61325)
Show SMILES CC1(COc2ccccc2O1)C1=NCCN1 |t:13|
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1.33E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 2000-3 (1986)


BindingDB Entry DOI: 10.7270/Q20V8G02
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50225887
PNG
(CHEMBL61234)
Show SMILES CC(=C)C1(COc2ccccc2O1)C1=NCCN1 |t:15|
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4.64E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 2000-3 (1986)


BindingDB Entry DOI: 10.7270/Q20V8G02
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM21147
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
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n/an/a 0.350n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against human Cholecystokinin type B receptor in CHO-K1 cells using [125I]-Bolton-Hunter CCK-8 as radioligand


J Med Chem 39: 3030-4 (1996)


Article DOI: 10.1021/jm960205b
BindingDB Entry DOI: 10.7270/Q26H4JPR
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375751
PNG
(CHEMBL256629)
Show SMILES Cc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)c(C)c1
Show InChI InChI=1S/C23H27F3N4O2/c1-14-3-4-16(15(2)9-14)12-30-8-7-18(13-30)29-21(31)11-28-22(32)19-10-17(23(24,25)26)5-6-20(19)27/h3-6,9-10,18H,7-8,11-13,27H2,1-2H3,(H,28,32)(H,29,31)/t18-/m1/s1
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n/an/a 0.830n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375731
PNG
(CHEMBL271288)
Show SMILES CCc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)cc1
Show InChI InChI=1S/C23H27F3N4O2/c1-2-15-3-5-16(6-4-15)13-30-10-9-18(14-30)29-21(31)12-28-22(32)19-11-17(23(24,25)26)7-8-20(19)27/h3-8,11,18H,2,9-10,12-14,27H2,1H3,(H,28,32)(H,29,31)/t18-/m1/s1
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n/an/a 0.890n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM21147
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against human Cholecystokinin type A receptor in membrane preparation isolated from CHO-K1 cells stably transfected with cDNA of hum...


J Med Chem 39: 3030-4 (1996)


Article DOI: 10.1021/jm960205b
BindingDB Entry DOI: 10.7270/Q26H4JPR
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM36462
PNG
(3-(4-((3-(Aminomethyl)cyclohexyl)methylamino)-6-(3...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC(C)C(C)(C)C)n2)c1
Show InChI InChI=1S/C26H42N8O2/c1-16-10-11-20(22(35)34-36-6)13-21(16)30-25-32-23(28-15-19-9-7-8-18(12-19)14-27)31-24(33-25)29-17(2)26(3,4)5/h10-11,13,17-19H,7-9,12,14-15,27H2,1-6H3,(H,34,35)(H3,28,29,30,31,32,33)
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n/an/a<2n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM36463
PNG
(3-(4-((3-(Aminomethyl)cyclohexyl)methylamino)-6-(3...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC3CCCCC3)n2)c1
Show InChI InChI=1S/C26H40N8O2/c1-17-11-12-20(23(35)34-36-2)14-22(17)30-26-32-24(28-16-19-8-6-7-18(13-19)15-27)31-25(33-26)29-21-9-4-3-5-10-21/h11-12,14,18-19,21H,3-10,13,15-16,27H2,1-2H3,(H,34,35)(H3,28,29,30,31,32,33)
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n/an/a<2n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375724
PNG
(CHEMBL271289)
Show SMILES Nc1ccc(cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Br)cc2)C1)C(F)(F)F
Show InChI InChI=1S/C21H22BrF3N4O2/c22-15-4-1-13(2-5-15)11-29-8-7-16(12-29)28-19(30)10-27-20(31)17-9-14(21(23,24)25)3-6-18(17)26/h1-6,9,16H,7-8,10-12,26H2,(H,27,31)(H,28,30)/t16-/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375732
PNG
(CHEMBL271290)
Show SMILES Cc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)cc1
Show InChI InChI=1S/C22H25F3N4O2/c1-14-2-4-15(5-3-14)12-29-9-8-17(13-29)28-20(30)11-27-21(31)18-10-16(22(23,24)25)6-7-19(18)26/h2-7,10,17H,8-9,11-13,26H2,1H3,(H,27,31)(H,28,30)/t17-/m1/s1
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n/an/a 3.10n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375751
PNG
(CHEMBL256629)
Show SMILES Cc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)c(C)c1
Show InChI InChI=1S/C23H27F3N4O2/c1-14-3-4-16(15(2)9-14)12-30-8-7-18(13-30)29-21(31)11-28-22(32)19-10-17(23(24,25)26)5-6-20(19)27/h3-6,9-10,18H,7-8,11-13,27H2,1-2H3,(H,28,32)(H,29,31)/t18-/m1/s1
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n/an/a 3.20n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2b in THP1 cells


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375733
PNG
(CHEMBL404259)
Show SMILES Nc1ccc(cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1)C(F)(F)F
Show InChI InChI=1S/C21H22ClF3N4O2/c22-15-4-1-13(2-5-15)11-29-8-7-16(12-29)28-19(30)10-27-20(31)17-9-14(21(23,24)25)3-6-18(17)26/h1-6,9,16H,7-8,10-12,26H2,(H,27,31)(H,28,30)/t16-/m1/s1
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n/an/a 3.60n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375730
PNG
(CHEMBL257066)
Show SMILES Nc1ccc(cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(C=C)cc2)C1)C(F)(F)F
Show InChI InChI=1S/C23H25F3N4O2/c1-2-15-3-5-16(6-4-15)13-30-10-9-18(14-30)29-21(31)12-28-22(32)19-11-17(23(24,25)26)7-8-20(19)27/h2-8,11,18H,1,9-10,12-14,27H2,(H,28,32)(H,29,31)/t18-/m1/s1
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n/an/a 3.90n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375728
PNG
(CHEMBL257062)
Show SMILES Nc1cc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)ccc1Cl
Show InChI InChI=1S/C21H23ClF3N5O2/c22-16-3-1-12(7-18(16)27)10-30-6-5-14(11-30)29-19(31)9-28-20(32)15-8-13(21(23,24)25)2-4-17(15)26/h1-4,7-8,14H,5-6,9-11,26-27H2,(H,28,32)(H,29,31)/t14-/m1/s1
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n/an/a 4.10n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2b in THP1 cells


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375729
PNG
(CHEMBL257064)
Show SMILES Nc1ccc(cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(O)cc2)C1)C(F)(F)F
Show InChI InChI=1S/C21H23F3N4O3/c22-21(23,24)14-3-6-18(25)17(9-14)20(31)26-10-19(30)27-15-7-8-28(12-15)11-13-1-4-16(29)5-2-13/h1-6,9,15,29H,7-8,10-12,25H2,(H,26,31)(H,27,30)/t15-/m1/s1
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n/an/a 5.10n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375731
PNG
(CHEMBL271288)
Show SMILES CCc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)cc1
Show InChI InChI=1S/C23H27F3N4O2/c1-2-15-3-5-16(6-4-15)13-30-10-9-18(14-30)29-21(31)12-28-22(32)19-11-17(23(24,25)26)7-8-20(19)27/h3-8,11,18H,2,9-10,12-14,27H2,1H3,(H,28,32)(H,29,31)/t18-/m1/s1
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n/an/a 5.30n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced calcium flux


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375722
PNG
(CHEMBL270435)
Show SMILES COc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)cc1N
Show InChI InChI=1S/C22H26F3N5O3/c1-33-19-5-2-13(8-18(19)27)11-30-7-6-15(12-30)29-20(31)10-28-21(32)16-9-14(22(23,24)25)3-4-17(16)26/h2-5,8-9,15H,6-7,10-12,26-27H2,1H3,(H,28,32)(H,29,31)/t15-/m1/s1
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n/an/a 5.30n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2b in THP1 cells


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375744
PNG
(CHEMBL402723)
Show SMILES Oc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C21H22F3N3O3/c22-21(23,24)16-3-1-2-15(10-16)20(30)25-11-19(29)26-17-8-9-27(13-17)12-14-4-6-18(28)7-5-14/h1-7,10,17,28H,8-9,11-13H2,(H,25,30)(H,26,29)/t17-/m1/s1
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n/an/a 5.5n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375727
PNG
(CHEMBL271725)
Show SMILES Cc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)cc1N
Show InChI InChI=1S/C22H26F3N5O2/c1-13-2-3-14(8-19(13)27)11-30-7-6-16(12-30)29-20(31)10-28-21(32)17-9-15(22(23,24)25)4-5-18(17)26/h2-5,8-9,16H,6-7,10-12,26-27H2,1H3,(H,28,32)(H,29,31)/t16-/m1/s1
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n/an/a 6.10n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2b in THP1 cells


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375745
PNG
(CHEMBL403281)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(C=C)cc2)C1
Show InChI InChI=1S/C23H24F3N3O2/c1-2-16-6-8-17(9-7-16)14-29-11-10-20(15-29)28-21(30)13-27-22(31)18-4-3-5-19(12-18)23(24,25)26/h2-9,12,20H,1,10-11,13-15H2,(H,27,31)(H,28,30)/t20-/m1/s1
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n/an/a 6.20n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375751
PNG
(CHEMBL256629)
Show SMILES Cc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)c(C)c1
Show InChI InChI=1S/C23H27F3N4O2/c1-14-3-4-16(15(2)9-14)12-30-8-7-18(13-30)29-21(31)11-28-22(32)19-10-17(23(24,25)26)5-6-20(19)27/h3-6,9-10,18H,7-8,11-13,27H2,1-2H3,(H,28,32)(H,29,31)/t18-/m1/s1
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n/an/a 7.5n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced calcium flux


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375722
PNG
(CHEMBL270435)
Show SMILES COc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)cc1N
Show InChI InChI=1S/C22H26F3N5O3/c1-33-19-5-2-13(8-18(19)27)11-30-7-6-15(12-30)29-20(31)10-28-21(32)16-9-14(22(23,24)25)3-4-17(16)26/h2-5,8-9,15H,6-7,10-12,26-27H2,1H3,(H,28,32)(H,29,31)/t15-/m1/s1
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n/an/a 8.80n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375755
PNG
(CHEMBL404269)
Show SMILES COc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)cc1O
Show InChI InChI=1S/C22H25F3N4O4/c1-33-19-5-2-13(8-18(19)30)11-29-7-6-15(12-29)28-20(31)10-27-21(32)16-9-14(22(23,24)25)3-4-17(16)26/h2-5,8-9,15,30H,6-7,10-12,26H2,1H3,(H,27,32)(H,28,31)/t15-/m1/s1
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n/an/a 9.20n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375747
PNG
(CHEMBL405633)
Show SMILES CCc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C23H26F3N3O2/c1-2-16-6-8-17(9-7-16)14-29-11-10-20(15-29)28-21(30)13-27-22(31)18-4-3-5-19(12-18)23(24,25)26/h3-9,12,20H,2,10-11,13-15H2,1H3,(H,27,31)(H,28,30)/t20-/m1/s1
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n/an/a 9.40n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375731
PNG
(CHEMBL271288)
Show SMILES CCc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)cc1
Show InChI InChI=1S/C23H27F3N4O2/c1-2-15-3-5-16(6-4-15)13-30-10-9-18(14-30)29-21(31)12-28-22(32)19-11-17(23(24,25)26)7-8-20(19)27/h3-8,11,18H,2,9-10,12-14,27H2,1H3,(H,28,32)(H,29,31)/t18-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2b in THP1 cells


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375728
PNG
(CHEMBL257062)
Show SMILES Nc1cc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)ccc1Cl
Show InChI InChI=1S/C21H23ClF3N5O2/c22-16-3-1-12(7-18(16)27)10-30-6-5-14(11-30)29-19(31)9-28-20(32)15-8-13(21(23,24)25)2-4-17(15)26/h1-4,7-8,14H,5-6,9-11,26-27H2,(H,28,32)(H,29,31)/t14-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375723
PNG
(CHEMBL257063)
Show SMILES COc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)cc1
Show InChI InChI=1S/C22H25F3N4O3/c1-32-17-5-2-14(3-6-17)12-29-9-8-16(13-29)28-20(30)11-27-21(31)18-10-15(22(23,24)25)4-7-19(18)26/h2-7,10,16H,8-9,11-13,26H2,1H3,(H,27,31)(H,28,30)/t16-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50036132
PNG
(15-chloromethyl-8-ethyl-8-hydroxy-(8S)-2,3,8,9,12,...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCCOc5cc4c(CCl)c3Cn1c2=O
Show InChI InChI=1S/C23H19ClN2O6/c1-2-23(29)15-6-17-20-13(9-26(17)21(27)14(15)10-32-22(23)28)12(8-24)11-5-18-19(7-16(11)25-20)31-4-3-30-18/h5-7,29H,2-4,8-10H2,1H3/t23-/m0/s1
PDB

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n/an/a 11n/an/an/an/an/an/a



Glaxo Research Institute

Curated by ChEMBL


Assay Description
Inhibition of topoisomerase I activity was determined in vitro by using the cleavable complex assay(calf thymus)


J Med Chem 38: 395-401 (1995)


BindingDB Entry DOI: 10.7270/Q2F47N67
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375727
PNG
(CHEMBL271725)
Show SMILES Cc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)cc1N
Show InChI InChI=1S/C22H26F3N5O2/c1-13-2-3-14(8-19(13)27)11-30-7-6-16(12-30)29-20(31)10-28-21(32)17-9-15(22(23,24)25)4-5-18(17)26/h2-5,8-9,16H,6-7,10-12,26-27H2,1H3,(H,28,32)(H,29,31)/t16-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375734
PNG
(CHEMBL257065)
Show SMILES Cc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C22H24F3N3O2/c1-15-5-7-16(8-6-15)13-28-10-9-19(14-28)27-20(29)12-26-21(30)17-3-2-4-18(11-17)22(23,24)25/h2-8,11,19H,9-10,12-14H2,1H3,(H,26,30)(H,27,29)/t19-/m1/s1
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n/an/a 12.4n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375721
PNG
(CHEMBL255209)
Show SMILES COc1cc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)ccc1O
Show InChI InChI=1S/C22H25F3N4O4/c1-33-19-8-13(2-5-18(19)30)11-29-7-6-15(12-29)28-20(31)10-27-21(32)16-9-14(22(23,24)25)3-4-17(16)26/h2-5,8-9,15,30H,6-7,10-12,26H2,1H3,(H,27,32)(H,28,31)/t15-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50375756
PNG
(CHEMBL408908)
Show SMILES Nc1cc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F)ccc1O
Show InChI InChI=1S/C21H24F3N5O3/c22-21(23,24)13-2-3-16(25)15(8-13)20(32)27-9-19(31)28-14-5-6-29(11-14)10-12-1-4-18(30)17(26)7-12/h1-4,7-8,14,30H,5-6,9-11,25-26H2,(H,27,32)(H,28,31)/t14-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Deltagen Research Laboratories (Former CombiChem, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2b in THP1 cells


Bioorg Med Chem Lett 18: 1869-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.015
BindingDB Entry DOI: 10.7270/Q2W95B2Q
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50036129
PNG
(14-chloromethyl-7-ethyl-7-hydroxy-(7S)-7,8,11,13-t...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5cc4c(CCl)c3Cn1c2=O
Show InChI InChI=1S/C22H17ClN2O6/c1-2-22(28)14-4-16-19-12(7-25(16)20(26)13(14)8-29-21(22)27)11(6-23)10-3-17-18(31-9-30-17)5-15(10)24-19/h3-5,28H,2,6-9H2,1H3/t22-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Glaxo Research Institute

Curated by ChEMBL


Assay Description
Inhibition of topoisomerase I activity was determined in vitro by using the cleavable complex assay(calf thymus)


J Med Chem 38: 395-401 (1995)


BindingDB Entry DOI: 10.7270/Q2F47N67
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM36464
PNG
(3-(4-(3,3-Dimethylbutan-2-ylamino)-6-(3-methylbenz...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCc3cccc(C)c3)nc(NC(C)C(C)(C)C)n2)c1
Show InChI InChI=1S/C26H35N7O2/c1-16-9-8-10-19(13-16)15-27-23-30-24(28-18(3)26(4,5)6)32-25(31-23)29-21-14-20(12-11-17(21)2)22(34)33-35-7/h8-14,18H,15H2,1-7H3,(H,33,34)(H3,27,28,29,30,31,32)
PDB
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n/an/a 15n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
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