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PubMed code 22546204

Compile data set for download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Muscarinic acetylcholine receptor M1


(RAT)		BDBM50403048
PNG
(CHEMBL2216805)
Show SMILES CN1CCC=C(C1)N1C(SCC1=O)c1ccc(C)cc1 |c:4|
Show InChI InChI=1S/C16H20N2OS/c1-12-5-7-13(8-6-12)16-18(15(19)11-20-16)14-4-3-9-17(2)10-14/h4-8,16H,3,9-11H2,1-2H3
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 2.60E+4n/an/an/an/an/an/an/an/a



Dr. Hari Singh Gour University

Curated by ChEMBL


Assay Description
Displacement of [3H]QNB from M1 receptor in Wistar rat cerebral cortex homogenate

Bioorg Med Chem 20: 3378-95 (2012)


Article DOI: 10.1016/j.bmc.2012.03.069
BindingDB Entry DOI: 10.7270/Q2222VX4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50403053
PNG
(CHEMBL2216810)
Show SMILES C[C@H](NC(=O)C[C@H]1S[C@@H](N(CC(=O)NCCCN2CCCCC2)C1=O)c1ccc(Cl)cc1Cl)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C33H38Cl2N4O3S/c1-22(25-12-7-10-23-9-3-4-11-26(23)25)37-30(40)20-29-32(42)39(33(43-29)27-14-13-24(34)19-28(27)35)21-31(41)36-15-8-18-38-16-5-2-6-17-38/h3-4,7,9-14,19,22,29,33H,2,5-6,8,15-18,20-21H2,1H3,(H,36,41)(H,37,40)/t22-,29+,33+/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Dr. Hari Singh Gour University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR4

Bioorg Med Chem 20: 3378-95 (2012)


Article DOI: 10.1016/j.bmc.2012.03.069
BindingDB Entry DOI: 10.7270/Q2222VX4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50142347
PNG
(2-[(2R,5R)-5-[(3-Chloro-2-methyl-benzylcarbamoyl)-...)
Show SMILES Cc1c(Cl)cccc1CNC(=O)C[C@H]1S[C@@H](N(CC(=O)NCCCN2CCCCC2)C1=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C29H35Cl3N4O3S/c1-19-20(7-5-8-23(19)31)17-34-26(37)16-25-28(39)36(29(40-25)22-10-9-21(30)15-24(22)32)18-27(38)33-11-6-14-35-12-3-2-4-13-35/h5,7-10,15,25,29H,2-4,6,11-14,16-18H2,1H3,(H,33,38)(H,34,37)/t25-,29-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Dr. Hari Singh Gour University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR4

Bioorg Med Chem 20: 3378-95 (2012)


Article DOI: 10.1016/j.bmc.2012.03.069
BindingDB Entry DOI: 10.7270/Q2222VX4
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM50403049
PNG
(CHEMBL2216806)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(cc2)-c2ccc(OCc3ccccc3)cc2)C1=O
Show InChI InChI=1S/C25H19NO4S2/c27-23(28)15-26-24(29)22(32-25(26)31)14-17-6-8-19(9-7-17)20-10-12-21(13-11-20)30-16-18-4-2-1-3-5-18/h1-14H,15-16H2,(H,27,28)/b22-14-
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n/an/a 480n/an/an/an/an/an/a



Dr. Hari Singh Gour University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged PTP1B using pNPP as substrate by spectrophotometric analysis

Bioorg Med Chem 20: 3378-95 (2012)


Article DOI: 10.1016/j.bmc.2012.03.069
BindingDB Entry DOI: 10.7270/Q2222VX4
More data for this
Ligand-Target Pair
TYR_PHOSPHATASE_2 domain-containing protein


(Mycobacterium tuberculosis)		BDBM50403052
PNG
(CHEMBL2216811)
Show SMILES [O-][N+](=O)c1ccc2N(Cc3ccc(Br)cc3)C(=O)C3(N(C(=O)CS3(=O)=O)c3ccc(F)c(F)c3)c2c1
Show InChI InChI=1S/C23H14BrF2N3O6S/c24-14-3-1-13(2-4-14)11-27-20-8-6-16(29(32)33)9-17(20)23(22(27)31)28(21(30)12-36(23,34)35)15-5-7-18(25)19(26)10-15/h1-10H,11-12H2
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n/an/a 1.10E+3n/an/an/an/an/an/a



Dr. Hari Singh Gour University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis protein tyrosine phosphatase B

Bioorg Med Chem 20: 3378-95 (2012)


Article DOI: 10.1016/j.bmc.2012.03.069
BindingDB Entry DOI: 10.7270/Q2222VX4
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)		BDBM50403048
PNG
(CHEMBL2216805)
Show SMILES CN1CCC=C(C1)N1C(SCC1=O)c1ccc(C)cc1 |c:4|
Show InChI InChI=1S/C16H20N2OS/c1-12-5-7-13(8-6-12)16-18(15(19)11-20-16)14-4-3-9-17(2)10-14/h4-8,16H,3,9-11H2,1-2H3
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n/an/a 1.43E+5n/an/an/an/an/an/a



Dr. Hari Singh Gour University

Curated by ChEMBL


Assay Description
Displacement of [3H]QNB from M1 receptor in Wistar rat cerebral cortex homogenate

Bioorg Med Chem 20: 3378-95 (2012)


Article DOI: 10.1016/j.bmc.2012.03.069
BindingDB Entry DOI: 10.7270/Q2222VX4
More data for this
Ligand-Target Pair
Follicle-stimulating hormone receptor


(Homo sapiens (Human))		BDBM50403051
PNG
(CHEMBL2216804)
Show SMILES CCOc1cc(CCNC(=O)C[C@H]2S[C@H](NC2=O)c2ccc(cc2)C#Cc2ccccc2)ccc1OC |r|
Show InChI InChI=1S/C30H30N2O4S/c1-3-36-26-19-23(13-16-25(26)35-2)17-18-31-28(33)20-27-29(34)32-30(37-27)24-14-11-22(12-15-24)10-9-21-7-5-4-6-8-21/h4-8,11-16,19,27,30H,3,17-18,20H2,1-2H3,(H,31,33)(H,32,34)/t27-,30+/m1/s1
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n/an/an/an/a 50n/an/an/an/a



Dr. Hari Singh Gour University

Curated by ChEMBL


Assay Description
Agonist activity at human FSH receptor by aromatase-based assay

Bioorg Med Chem 20: 3378-95 (2012)


Article DOI: 10.1016/j.bmc.2012.03.069
BindingDB Entry DOI: 10.7270/Q2222VX4
More data for this
Ligand-Target Pair
Follicle-stimulating hormone receptor


(Homo sapiens (Human))		BDBM50403050
PNG
(CHEMBL2216803)
Show SMILES COc1ccc(CCNC(=O)C[C@H]2S[C@H](N(C2=O)c2ccc(C(N)=O)c(Cl)c2)c2ccc(cc2)C#Cc2ccccc2)cc1OC |r|
Show InChI InChI=1S/C36H32ClN3O5S/c1-44-30-17-12-25(20-31(30)45-2)18-19-39-33(41)22-32-35(43)40(27-15-16-28(34(38)42)29(37)21-27)36(46-32)26-13-10-24(11-14-26)9-8-23-6-4-3-5-7-23/h3-7,10-17,20-21,32,36H,18-19,22H2,1-2H3,(H2,38,42)(H,39,41)/t32-,36+/m1/s1
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n/an/an/an/a 1n/an/an/an/a



Dr. Hari Singh Gour University

Curated by ChEMBL


Assay Description
Allosteric activation of human FSH receptor

Bioorg Med Chem 20: 3378-95 (2012)


Article DOI: 10.1016/j.bmc.2012.03.069
BindingDB Entry DOI: 10.7270/Q2222VX4
More data for this
Ligand-Target Pair
Follicle-stimulating hormone receptor


(Homo sapiens (Human))		BDBM50403051
PNG
(CHEMBL2216804)
Show SMILES CCOc1cc(CCNC(=O)C[C@H]2S[C@H](NC2=O)c2ccc(cc2)C#Cc2ccccc2)ccc1OC |r|
Show InChI InChI=1S/C30H30N2O4S/c1-3-36-26-19-23(13-16-25(26)35-2)17-18-31-28(33)20-27-29(34)32-30(37-27)24-14-11-22(12-15-24)10-9-21-7-5-4-6-8-21/h4-8,11-16,19,27,30H,3,17-18,20H2,1-2H3,(H,31,33)(H,32,34)/t27-,30+/m1/s1
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n/an/an/an/a 80n/an/an/an/a



Dr. Hari Singh Gour University

Curated by ChEMBL


Assay Description
Agonist activity at human FSH receptor by cAMP-based assay

Bioorg Med Chem 20: 3378-95 (2012)


Article DOI: 10.1016/j.bmc.2012.03.069
BindingDB Entry DOI: 10.7270/Q2222VX4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%