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Compile Data Set for Download or QSAR

Found 345 hits with Last Name = 'dockendorff' and Initial = 'c'   
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
Alpha-1A adrenergic receptor


(Homo sapiens (Human))		BDBM50529214
PNG
(CHEMBL343822)
Show SMILES Fc1cc(CC2(Cc3ccnc(F)c3)c3ccccc3C(=O)c3ccccc23)ccn1
Show InChI InChI=1S/C26H18F2N2O/c27-23-13-17(9-11-29-23)15-26(16-18-10-12-30-24(28)14-18)21-7-3-1-5-19(21)25(31)20-6-2-4-8-22(20)26/h1-14H,15-16H2
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 1.10E+3n/an/an/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Inhibition of alpha1A adrenergic receptor (unknown origin)

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126681
BindingDB Entry DOI: 10.7270/Q20K2D1N
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Homo sapiens (Human))		BDBM50529212
PNG
(CHEMBL4471453)
Show SMILES Fc1cncc(F)c1CC1(Cc2c(F)cncc2F)c2ccccc2C(=O)c2ccccc12
Show InChI InChI=1S/C26H16F4N2O/c27-21-11-31-12-22(28)17(21)9-26(10-18-23(29)13-32-14-24(18)30)19-7-3-1-5-15(19)25(33)16-6-2-4-8-20(16)26/h1-8,11-14H,9-10H2
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 1.80E+3n/an/an/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Inhibition of alpha1 adrenergic receptor (unknown origin)

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126681
BindingDB Entry DOI: 10.7270/Q20K2D1N
More data for this
Ligand-Target Pair
Protein polybromo-1


(Homo sapiens (Human))		BDBM50529212
PNG
(CHEMBL4471453)
Show SMILES Fc1cncc(F)c1CC1(Cc2c(F)cncc2F)c2ccccc2C(=O)c2ccccc12
Show InChI InChI=1S/C26H16F4N2O/c27-21-11-31-12-22(28)17(21)9-26(10-18-23(29)13-32-14-24(18)30)19-7-3-1-5-15(19)25(33)16-6-2-4-8-20(16)26/h1-8,11-14H,9-10H2
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 2.50E+3n/an/an/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Inhibition of PBR receptor (unknown origin)

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126681
BindingDB Entry DOI: 10.7270/Q20K2D1N
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Homo sapiens (Human))		BDBM50529214
PNG
(CHEMBL343822)
Show SMILES Fc1cc(CC2(Cc3ccnc(F)c3)c3ccccc3C(=O)c3ccccc23)ccn1
Show InChI InChI=1S/C26H18F2N2O/c27-23-13-17(9-11-29-23)15-26(16-18-10-12-30-24(28)14-18)21-7-3-1-5-19(21)25(31)20-6-2-4-8-22(20)26/h1-14H,15-16H2
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 3.90E+3n/an/an/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Inhibition of alpha1 adrenergic receptor (unknown origin)

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126681
BindingDB Entry DOI: 10.7270/Q20K2D1N
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM50529213
PNG
(CHEMBL4465132)
Show SMILES Fc1cncc(F)c1CC1(Cc2ccnnc2)c2ccccc2C(=O)c2ccccc12
Show InChI InChI=1S/C25H17F2N3O/c26-22-14-28-15-23(27)19(22)12-25(11-16-9-10-29-30-13-16)20-7-3-1-5-17(20)24(31)18-6-2-4-8-21(18)25/h1-10,13-15H,11-12H2
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>1.00E+4n/an/an/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Inhibition of D3 receptor (unknown origin)

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126681
BindingDB Entry DOI: 10.7270/Q20K2D1N
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Homo sapiens (Human))		BDBM50529213
PNG
(CHEMBL4465132)
Show SMILES Fc1cncc(F)c1CC1(Cc2ccnnc2)c2ccccc2C(=O)c2ccccc12
Show InChI InChI=1S/C25H17F2N3O/c26-22-14-28-15-23(27)19(22)12-25(11-16-9-10-29-30-13-16)20-7-3-1-5-17(20)24(31)18-6-2-4-8-21(18)25/h1-10,13-15H,11-12H2
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>1.00E+4n/an/an/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Inhibition of alpha1 adrenergic receptor (unknown origin)

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126681
BindingDB Entry DOI: 10.7270/Q20K2D1N
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50502780
PNG
(CHEMBL4471584)
Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1F)c1ccccc1
Show InChI InChI=1S/C22H27FN2O/c1-2-22(26)25(19-11-7-4-8-12-19)21-14-16-24(17-20(21)23)15-13-18-9-5-3-6-10-18/h3-12,20-21H,2,13-17H2,1H3
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n/an/a 0.708n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 6.5 mea...

ACS Med Chem Lett 10: 1353-1356 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00335
BindingDB Entry DOI: 10.7270/Q2PZ5D3P
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50502783
PNG
(CHEMBL4468844)
Show SMILES CCC(=O)N(C1CCN(CC(F)c2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H27FN2O/c1-2-22(26)25(19-11-7-4-8-12-19)20-13-15-24(16-14-20)17-21(23)18-9-5-3-6-10-18/h3-12,20-21H,2,13-17H2,1H3
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n/an/a 0.708n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 6.5 mea...

ACS Med Chem Lett 10: 1353-1356 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00335
BindingDB Entry DOI: 10.7270/Q2PZ5D3P
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50502780
PNG
(CHEMBL4471584)
Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1F)c1ccccc1
Show InChI InChI=1S/C22H27FN2O/c1-2-22(26)25(19-11-7-4-8-12-19)21-14-16-24(17-20(21)23)15-13-18-9-5-3-6-10-18/h3-12,20-21H,2,13-17H2,1H3
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n/an/a 0.710n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 6.5 mea...

ACS Med Chem Lett 10: 1353-1356 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00335
BindingDB Entry DOI: 10.7270/Q2PZ5D3P
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50502783
PNG
(CHEMBL4468844)
Show SMILES CCC(=O)N(C1CCN(CC(F)c2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H27FN2O/c1-2-22(26)25(19-11-7-4-8-12-19)20-13-15-24(16-14-20)17-21(23)18-9-5-3-6-10-18/h3-12,20-21H,2,13-17H2,1H3
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n/an/a 0.710n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 6.5 mea...

ACS Med Chem Lett 10: 1353-1356 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00335
BindingDB Entry DOI: 10.7270/Q2PZ5D3P
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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n/an/a 0.794n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 7.4 mea...

ACS Med Chem Lett 10: 1353-1356 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00335
BindingDB Entry DOI: 10.7270/Q2PZ5D3P
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 6.5 mea...

ACS Med Chem Lett 10: 1353-1356 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00335
BindingDB Entry DOI: 10.7270/Q2PZ5D3P
More data for this
Ligand-Target Pair
Proteinase-activated receptor 2


(Homo sapiens (Human))		BDBM50503927
PNG
(CHEMBL4470628)
Show SMILES CC(C)c1cc(nn2cc(nc12)C(=O)N1CCN(CC1(C)C)C(=O)CCC(O)=O)-c1ccc(F)cc1
Show InChI InChI=1S/C26H30FN5O4/c1-16(2)19-13-20(17-5-7-18(27)8-6-17)29-32-14-21(28-24(19)32)25(36)31-12-11-30(15-26(31,3)4)22(33)9-10-23(34)35/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,34,35)
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n/an/a 2n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Antagonist activity at PAR2 in human EAhy926 cells assessed as inhibition of trypsin-induced intracellular calcium mobilization preincubated for 15 m...

ACS Med Chem Lett 10: 121-126 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00538
BindingDB Entry DOI: 10.7270/Q24Q7Z7G
More data for this
Ligand-Target Pair
Scavenger receptor class B member 1


(Mus musculus)		BDBM50069751
PNG
(CHEMBL2356114)
Show SMILES C[C@@H](N(C1CCCCC1)C(=O)Cn1nnc(n1)-c1ccc2OCOc2c1)C(=O)NC1CCCC1
Show InChI InChI=1S/C24H32N6O4/c1-16(24(32)25-18-7-5-6-8-18)30(19-9-3-2-4-10-19)22(31)14-29-27-23(26-28-29)17-11-12-20-21(13-17)34-15-33-20/h11-13,16,18-19H,2-10,14-15H2,1H3,(H,25,32)/t16-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in uptake of [3H]CE from [3H]CE-HDL by by liquid scintillation count...

Bioorg Med Chem Lett 25: 2594-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.074
BindingDB Entry DOI: 10.7270/Q25Q4XTV
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))		BDBM50098215
PNG
(4-Amino-N-benzyl-2-[2-{3-[1-(2,6-dichloro-benzyl)-...)
Show SMILES NCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)nn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C40H42Cl2F2N8O3/c41-30-9-6-10-31(42)29(30)23-52-37-21-27(12-13-28(37)36(50-52)24-51-17-4-5-18-51)47-40(55)49-35(20-26-11-14-32(43)33(44)19-26)39(54)48-34(15-16-45)38(53)46-22-25-7-2-1-3-8-25/h1-3,6-14,19,21,34-35H,4-5,15-18,20,22-24,45H2,(H,46,53)(H,48,54)(H2,47,49,55)/t34-,35-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 in human MDA-MB-231 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization preincubated fo...

ACS Med Chem Lett 10: 121-126 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00538
BindingDB Entry DOI: 10.7270/Q24Q7Z7G
More data for this
Ligand-Target Pair
Scavenger receptor class B member 1


(Mus musculus)		BDBM50069751
PNG
(CHEMBL2356114)
Show SMILES C[C@@H](N(C1CCCCC1)C(=O)Cn1nnc(n1)-c1ccc2OCOc2c1)C(=O)NC1CCCC1
Show InChI InChI=1S/C24H32N6O4/c1-16(24(32)25-18-7-5-6-8-18)30(19-9-3-2-4-10-19)22(31)14-29-27-23(26-28-29)17-11-12-20-21(13-17)34-15-33-20/h11-13,16,18-19H,2-10,14-15H2,1H3,(H,25,32)/t16-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of [3H]cholesteryl ester uptake into cells after 2 to 3 hrs by liquid sci...

Bioorg Med Chem Lett 25: 2100-5 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.073
BindingDB Entry DOI: 10.7270/Q2P84DKP
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50276409
PNG
((1S,2S)-N-(2-methoxyethyl)-2-(thiophen-3-yl)-1,2,3...)
Show SMILES COCCN[C@H]1[C@@H](CCc2ccccc12)c1ccsc1 |r|
Show InChI InChI=1S/C17H21NOS/c1-19-10-9-18-17-15-5-3-2-4-13(15)6-7-16(17)14-8-11-20-12-14/h2-5,8,11-12,16-18H,6-7,9-10H2,1H3/t16-,17+/m0/s1
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n/an/a 5.30n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Displacement of [125I]FK33824 from human cloned mu opioid receptor

Bioorg Med Chem Lett 19: 1228-32 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.095
BindingDB Entry DOI: 10.7270/Q2GT5N2W
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50008984
PNG
(4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...)
Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
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n/an/a 5.5n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 6.5 mea...

ACS Med Chem Lett 10: 1353-1356 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00335
BindingDB Entry DOI: 10.7270/Q2PZ5D3P
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50502786
PNG
(CHEMBL4441320)
Show SMILES CCC(=O)N(C1CCN(CC(F)c2ccccc2F)CC1)c1ccccc1
Show InChI InChI=1S/C22H26F2N2O/c1-2-22(27)26(17-8-4-3-5-9-17)18-12-14-25(15-13-18)16-21(24)19-10-6-7-11-20(19)23/h3-11,18,21H,2,12-16H2,1H3
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n/an/a 5.5n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 6.5 mea...

ACS Med Chem Lett 10: 1353-1356 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00335
BindingDB Entry DOI: 10.7270/Q2PZ5D3P
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50502783
PNG
(CHEMBL4468844)
Show SMILES CCC(=O)N(C1CCN(CC(F)c2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H27FN2O/c1-2-22(26)25(19-11-7-4-8-12-19)20-13-15-24(16-14-20)17-21(23)18-9-5-3-6-10-18/h3-12,20-21H,2,13-17H2,1H3
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n/an/a 5.90n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 7.4 mea...

ACS Med Chem Lett 10: 1353-1356 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00335
BindingDB Entry DOI: 10.7270/Q2PZ5D3P
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50502784
PNG
(CHEMBL4458454)
Show SMILES CCC(=O)N(C1CCN(CC(F)c2cccc(F)c2)CC1)c1ccccc1
Show InChI InChI=1S/C22H26F2N2O/c1-2-22(27)26(19-9-4-3-5-10-19)20-11-13-25(14-12-20)16-21(24)17-7-6-8-18(23)15-17/h3-10,15,20-21H,2,11-14,16H2,1H3
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n/an/a 6.5n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 6.5 mea...

ACS Med Chem Lett 10: 1353-1356 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00335
BindingDB Entry DOI: 10.7270/Q2PZ5D3P
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50502780
PNG
(CHEMBL4471584)
Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1F)c1ccccc1
Show InChI InChI=1S/C22H27FN2O/c1-2-22(26)25(19-11-7-4-8-12-19)21-14-16-24(17-20(21)23)15-13-18-9-5-3-6-10-18/h3-12,20-21H,2,13-17H2,1H3
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n/an/a 7.60n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 7.4 mea...

ACS Med Chem Lett 10: 1353-1356 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00335
BindingDB Entry DOI: 10.7270/Q2PZ5D3P
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))		BDBM50503928
PNG
(CHEMBL4459024)
Show SMILES NCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(CCC(=O)NCC[C@H](NC(=O)[C@H](Cc2ccc(F)c(F)c2)NC(=O)Nc2ccc3c(CN4CCCC4)nn(Cc4c(Cl)cccc4Cl)c3c2)C(=O)NCc2ccccc2)nn1 |r|
Show InChI InChI=1S/C63H84Cl2F2N12O12/c64-52-9-6-10-53(65)51(52)44-79-59-41-48(12-14-50(59)58(75-79)45-77-20-4-5-21-77)71-63(83)73-57(40-47-11-15-54(66)55(67)39-47)62(82)72-56(61(81)70-42-46-7-2-1-3-8-46)17-19-69-60(80)16-13-49-43-78(76-74-49)22-24-85-26-28-87-30-32-89-34-36-91-38-37-90-35-33-88-31-29-86-27-25-84-23-18-68/h1-3,6-12,14-15,39,41,43,56-57H,4-5,13,16-38,40,42,44-45,68H2,(H,69,80)(H,70,81)(H,72,82)(H2,71,73,83)/t56-,57-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 in human MDA-MB-231 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization preincubated fo...

ACS Med Chem Lett 10: 121-126 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00538
BindingDB Entry DOI: 10.7270/Q24Q7Z7G
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50008984
PNG
(4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...)
Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
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n/an/a 11n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 7.4 mea...

ACS Med Chem Lett 10: 1353-1356 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00335
BindingDB Entry DOI: 10.7270/Q2PZ5D3P
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50502785
PNG
(CHEMBL4550454)
Show SMILES CCC(=O)N(C1CCN(CC(F)c2ccc(F)cc2F)CC1)c1ccccc1
Show InChI InChI=1S/C22H25F3N2O/c1-2-22(28)27(17-6-4-3-5-7-17)18-10-12-26(13-11-18)15-21(25)19-9-8-16(23)14-20(19)24/h3-9,14,18,21H,2,10-13,15H2,1H3
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n/an/a 12n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 6.5 mea...

ACS Med Chem Lett 10: 1353-1356 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00335
BindingDB Entry DOI: 10.7270/Q2PZ5D3P
More data for this
Ligand-Target Pair
Scavenger receptor class B member 1


(Mus musculus)		BDBM50069751
PNG
(CHEMBL2356114)
Show SMILES C[C@@H](N(C1CCCCC1)C(=O)Cn1nnc(n1)-c1ccc2OCOc2c1)C(=O)NC1CCCC1
Show InChI InChI=1S/C24H32N6O4/c1-16(24(32)25-18-7-5-6-8-18)30(19-9-3-2-4-10-19)22(31)14-29-27-23(26-28-29)17-11-12-20-21(13-17)34-15-33-20/h11-13,16,18-19H,2-10,14-15H2,1H3,(H,25,32)/t16-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into c...

Bioorg Med Chem Lett 25: 2594-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.074
BindingDB Entry DOI: 10.7270/Q25Q4XTV
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))		BDBM50098215
PNG
(4-Amino-N-benzyl-2-[2-{3-[1-(2,6-dichloro-benzyl)-...)
Show SMILES NCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)nn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C40H42Cl2F2N8O3/c41-30-9-6-10-31(42)29(30)23-52-37-21-27(12-13-28(37)36(50-52)24-51-17-4-5-18-51)47-40(55)49-35(20-26-11-14-32(43)33(44)19-26)39(54)48-34(15-16-45)38(53)46-22-25-7-2-1-3-8-25/h1-3,6-14,19,21,34-35H,4-5,15-18,20,22-24,45H2,(H,46,53)(H,48,54)(H2,47,49,55)/t34-,35-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization pretreated for 15 ...

Bioorg Med Chem 26: 2514-2529 (2018)


Article DOI: 10.1016/j.bmc.2018.04.016
BindingDB Entry DOI: 10.7270/Q23R0WHM
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))		BDBM50098215
PNG
(4-Amino-N-benzyl-2-[2-{3-[1-(2,6-dichloro-benzyl)-...)
Show SMILES NCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)nn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C40H42Cl2F2N8O3/c41-30-9-6-10-31(42)29(30)23-52-37-21-27(12-13-28(37)36(50-52)24-51-17-4-5-18-51)47-40(55)49-35(20-26-11-14-32(43)33(44)19-26)39(54)48-34(15-16-45)38(53)46-22-25-7-2-1-3-8-25/h1-3,6-14,19,21,34-35H,4-5,15-18,20,22-24,45H2,(H,46,53)(H,48,54)(H2,47,49,55)/t34-,35-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization preincubated for 1...

ACS Med Chem Lett 10: 121-126 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00538
BindingDB Entry DOI: 10.7270/Q24Q7Z7G
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))		BDBM50098215
PNG
(4-Amino-N-benzyl-2-[2-{3-[1-(2,6-dichloro-benzyl)-...)
Show SMILES NCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)nn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C40H42Cl2F2N8O3/c41-30-9-6-10-31(42)29(30)23-52-37-21-27(12-13-28(37)36(50-52)24-51-17-4-5-18-51)47-40(55)49-35(20-26-11-14-32(43)33(44)19-26)39(54)48-34(15-16-45)38(53)46-22-25-7-2-1-3-8-25/h1-3,6-14,19,21,34-35H,4-5,15-18,20,22-24,45H2,(H,46,53)(H,48,54)(H2,47,49,55)/t34-,35-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization pretreated for 15 ...

Bioorg Med Chem 26: 2514-2529 (2018)


Article DOI: 10.1016/j.bmc.2018.04.016
BindingDB Entry DOI: 10.7270/Q23R0WHM
More data for this
Ligand-Target Pair
Scavenger receptor class B member 1


(Mus musculus)		BDBM50088281
PNG
(CHEMBL3427475)
Show SMILES COc1ccc(cc1OC)-c1cc(CC(=O)N(C(C)C(=O)NC2CCCC2)C2CCCCC2)no1
Show InChI InChI=1S/C27H37N3O5/c1-18(27(32)28-20-9-7-8-10-20)30(22-11-5-4-6-12-22)26(31)17-21-16-24(35-29-21)19-13-14-23(33-2)25(15-19)34-3/h13-16,18,20,22H,4-12,17H2,1-3H3,(H,28,32)
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n/an/a 23n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into c...

Bioorg Med Chem Lett 25: 2594-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.074
BindingDB Entry DOI: 10.7270/Q25Q4XTV
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50502782
PNG
(CHEMBL4516683)
Show SMILES CCC(=O)N(C1CCN(CC(F)c2ccc(F)cc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H26F2N2O/c1-2-22(27)26(19-6-4-3-5-7-19)20-12-14-25(15-13-20)16-21(24)17-8-10-18(23)11-9-17/h3-11,20-21H,2,12-16H2,1H3
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n/an/a 25n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 6.5 mea...

ACS Med Chem Lett 10: 1353-1356 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00335
BindingDB Entry DOI: 10.7270/Q2PZ5D3P
More data for this
Ligand-Target Pair
Scavenger receptor class B member 1


(Mus musculus)		BDBM50088195
PNG
(CHEMBL3427497)
Show SMILES O=C(CN(C1CCCCC1)C(=O)Cn1nnc(n1)-c1ccc2OCOc2c1)NC1CCCC1
Show InChI InChI=1S/C23H30N6O4/c30-21(24-17-6-4-5-7-17)13-28(18-8-2-1-3-9-18)22(31)14-29-26-23(25-27-29)16-10-11-19-20(12-16)33-15-32-19/h10-12,17-18H,1-9,13-15H2,(H,24,30)
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n/an/a 26n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into c...

Bioorg Med Chem Lett 25: 2594-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.074
BindingDB Entry DOI: 10.7270/Q25Q4XTV
More data for this
Ligand-Target Pair
Scavenger receptor class B member 1


(Mus musculus)		BDBM50088267
PNG
(CHEMBL3427489)
Show SMILES CC(N(C1CCCCC1)C(=O)Cn1nnc(n1)-c1ccc2OCOc2c1)C(=O)NC1CCCC1
Show InChI InChI=1S/C24H32N6O4/c1-16(24(32)25-18-7-5-6-8-18)30(19-9-3-2-4-10-19)22(31)14-29-27-23(26-28-29)17-11-12-20-21(13-17)34-15-33-20/h11-13,16,18-19H,2-10,14-15H2,1H3,(H,25,32)
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n/an/a 27n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into c...

Bioorg Med Chem Lett 25: 2594-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.074
BindingDB Entry DOI: 10.7270/Q25Q4XTV
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))		BDBM50503926
PNG
(CHEMBL4472608)
Show SMILES CC(C)c1cc(nn2cc(nc12)C(=O)N1CCN(CC1(C)C)C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCn1cc(CCC(=O)NCC[C@H](NC(=O)[C@H](Cc2ccc(F)c(F)c2)NC(=O)Nc2ccc3c(CN4CCCC4)nn(Cc4c(Cl)cccc4Cl)c3c2)C(=O)NCc2ccccc2)nn1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C85H104Cl2F3N17O13/c1-57(2)65-50-72(60-16-18-61(88)19-17-60)99-107-55-75(95-80(65)107)83(113)105-33-32-103(56-85(105,3)4)79(110)26-25-78(109)92-29-35-115-37-39-117-41-43-119-45-46-120-44-42-118-40-38-116-36-34-104-52-63(98-101-104)21-24-77(108)91-28-27-71(81(111)93-51-58-11-6-5-7-12-58)96-82(112)73(48-59-15-23-69(89)70(90)47-59)97-84(114)94-62-20-22-64-74(54-102-30-8-9-31-102)100-106(76(64)49-62)53-66-67(86)13-10-14-68(66)87/h5-7,10-20,22-23,47,49-50,52,55,57,71,73H,8-9,21,24-46,48,51,53-54,56H2,1-4H3,(H,91,108)(H,92,109)(H,93,111)(H,96,112)(H2,94,97,114)/t71-,73-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization preincubated for 1...

ACS Med Chem Lett 10: 121-126 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00538
BindingDB Entry DOI: 10.7270/Q24Q7Z7G
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))		BDBM50461680
PNG
(CHEMBL4226439)
Show SMILES [H][C@@]12C[C@]3([H])C[C@@H](CCC3[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)[C@]1([H])[C@@H](C)OC2=O)NC(=O)OCC |r|
Show InChI InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24?,25+,26-,27+/m1/s1
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n/an/a 32n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization pretreated for 15 ...

Bioorg Med Chem 26: 2514-2529 (2018)


Article DOI: 10.1016/j.bmc.2018.04.016
BindingDB Entry DOI: 10.7270/Q23R0WHM
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))		BDBM50461681
PNG
(Atopaxar | E-5555 | E5555 | ER-172594-00)
Show SMILES CCOc1cc2CN(CC(=O)c3cc(N4CCOCC4)c(OC)c(c3)C(C)(C)C)C(=N)c2c(F)c1OCC
Show InChI InChI=1S/C29H38FN3O5/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32/h13-15,31H,7-12,16-17H2,1-6H3
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n/an/a 32n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization pretreated for 15 ...

Bioorg Med Chem 26: 2514-2529 (2018)


Article DOI: 10.1016/j.bmc.2018.04.016
BindingDB Entry DOI: 10.7270/Q23R0WHM
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))		BDBM50461680
PNG
(CHEMBL4226439)
Show SMILES [H][C@@]12C[C@]3([H])C[C@@H](CCC3[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)[C@]1([H])[C@@H](C)OC2=O)NC(=O)OCC |r|
Show InChI InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24?,25+,26-,27+/m1/s1
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n/an/a 32n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization pretreated for 15 ...

Bioorg Med Chem 26: 2514-2529 (2018)


Article DOI: 10.1016/j.bmc.2018.04.016
BindingDB Entry DOI: 10.7270/Q23R0WHM
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))		BDBM50461681
PNG
(Atopaxar | E-5555 | E5555 | ER-172594-00)
Show SMILES CCOc1cc2CN(CC(=O)c3cc(N4CCOCC4)c(OC)c(c3)C(C)(C)C)C(=N)c2c(F)c1OCC
Show InChI InChI=1S/C29H38FN3O5/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32/h13-15,31H,7-12,16-17H2,1-6H3
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n/an/a 33n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization pretreated for 15 ...

Bioorg Med Chem 26: 2514-2529 (2018)


Article DOI: 10.1016/j.bmc.2018.04.016
BindingDB Entry DOI: 10.7270/Q23R0WHM
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))		BDBM50503924
PNG
(CHEMBL4437508)
Show SMILES CC(C)c1cc(nn2cc(nc12)C(=O)N1CCN(CC1(C)C)C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(CCC(=O)NCC[C@H](NC(=O)[C@H](Cc2ccc(F)c(F)c2)NC(=O)Nc2ccc3c(CN4CCCC4)nn(Cc4c(Cl)cccc4Cl)c3c2)C(=O)NCc2ccccc2)nn1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C93H120Cl2F3N17O17/c1-65(2)73-58-80(68-16-18-69(96)19-17-68)107-115-63-83(103-88(73)115)91(121)113-33-32-111(64-93(113,3)4)87(118)26-25-86(117)100-29-35-123-37-39-125-41-43-127-45-47-129-49-51-131-53-54-132-52-50-130-48-46-128-44-42-126-40-38-124-36-34-112-60-71(106-109-112)21-24-85(116)99-28-27-79(89(119)101-59-66-11-6-5-7-12-66)104-90(120)81(56-67-15-23-77(97)78(98)55-67)105-92(122)102-70-20-22-72-82(62-110-30-8-9-31-110)108-114(84(72)57-70)61-74-75(94)13-10-14-76(74)95/h5-7,10-20,22-23,55,57-58,60,63,65,79,81H,8-9,21,24-54,56,59,61-62,64H2,1-4H3,(H,99,116)(H,100,117)(H,101,119)(H,104,120)(H2,102,105,122)/t79-,81-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization preincubated for 1...

ACS Med Chem Lett 10: 121-126 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00538
BindingDB Entry DOI: 10.7270/Q24Q7Z7G
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily KQT member 2


(Homo sapiens (Human))		BDBM50529214
PNG
(CHEMBL343822)
Show SMILES Fc1cc(CC2(Cc3ccnc(F)c3)c3ccccc3C(=O)c3ccccc23)ccn1
Show InChI InChI=1S/C26H18F2N2O/c27-23-13-17(9-11-29-23)15-26(16-18-10-12-30-24(28)14-18)21-7-3-1-5-19(21)25(31)20-6-2-4-8-22(20)26/h1-14H,15-16H2
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n/an/a 48n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Inhibition of Kv7.2 in human HEK293 cells incubated for 1 hr by thallium flux assay

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126681
BindingDB Entry DOI: 10.7270/Q20K2D1N
More data for this
Ligand-Target Pair
Scavenger receptor class B member 1


(Mus musculus)		BDBM50069719
PNG
(CHEMBL2358771)
Show SMILES C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O
Show InChI InChI=1S/C29H38ClN3O6S/c1-19-16-33(20(2)18-34)29(36)25-15-23(31-28(35)21-7-5-4-6-8-21)11-14-26(25)39-27(19)17-32(3)40(37,38)24-12-9-22(30)10-13-24/h9-15,19-21,27,34H,4-8,16-18H2,1-3H3,(H,31,35)/t19-,20-,27+/m1/s1
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n/an/a 54n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells afte...

Bioorg Med Chem Lett 25: 2100-5 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.073
BindingDB Entry DOI: 10.7270/Q2P84DKP
More data for this
Ligand-Target Pair
Scavenger receptor class B member 1


(Mus musculus)		BDBM50088283
PNG
(CHEMBL1478888)
Show SMILES COc1ccc(cc1OC)-c1nnn(CC(=O)N(C(C)C(=O)NC2CCCC2)C2CCCCC2)n1
Show InChI InChI=1S/C25H36N6O4/c1-17(25(33)26-19-9-7-8-10-19)31(20-11-5-4-6-12-20)23(32)16-30-28-24(27-29-30)18-13-14-21(34-2)22(15-18)35-3/h13-15,17,19-20H,4-12,16H2,1-3H3,(H,26,33)
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n/an/a 55n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into c...

Bioorg Med Chem Lett 25: 2594-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.074
BindingDB Entry DOI: 10.7270/Q25Q4XTV
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily KQT member 2


(Homo sapiens (Human))		BDBM50529215
PNG
(CHEBI:35046 | CHEMBL342375)
Show SMILES O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc12
Show InChI InChI=1S/C26H20N2O/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25/h1-16H,17-18H2
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n/an/a 55n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Inhibition of Kv7.2 in human HEK293 cells incubated for 1 hr by thallium flux assay

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126681
BindingDB Entry DOI: 10.7270/Q20K2D1N
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50276496
PNG
(3-chloro-N-(2-methoxyethyl)-N-((1R,2R)-2-(4-phenyl...)
Show SMILES COCCN([C@H]1[C@@H](C=Cc2ccccc12)N1CCN(CC1)c1ccccc1)C(=O)c1sccc1Cl |r,c:7|
Show InChI InChI=1S/C28H30ClN3O2S/c1-34-19-18-32(28(33)27-24(29)13-20-35-27)26-23-10-6-5-7-21(23)11-12-25(26)31-16-14-30(15-17-31)22-8-3-2-4-9-22/h2-13,20,25-26H,14-19H2,1H3/t25-,26-/m1/s1
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n/an/a 58n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Displacement of [125I]FK33824 from human cloned mu opioid receptor

Bioorg Med Chem Lett 19: 1228-32 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.095
BindingDB Entry DOI: 10.7270/Q2GT5N2W
More data for this
Ligand-Target Pair
Scavenger receptor class B member 1


(Mus musculus)		BDBM50069697
PNG
(CHEMBL2356172)
Show SMILES CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)S(=O)(=O)c3ccc(Cl)cc3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1
Show InChI InChI=1S/C26H35ClN4O6S/c1-16(2)28-26(34)29-20-8-11-23-22(12-20)25(33)31(18(4)15-32)13-17(3)24(37-23)14-30(5)38(35,36)21-9-6-19(27)7-10-21/h6-12,16-18,24,32H,13-15H2,1-5H3,(H2,28,29,34)/t17-,18-,24+/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells afte...

Bioorg Med Chem Lett 25: 2100-5 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.073
BindingDB Entry DOI: 10.7270/Q2P84DKP
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50276363
PNG
((+/-)-N-(2-methoxyethyl)-2-(thiophen-3-yl)-1,2,3,4...)
Show SMILES COCCNC1C(CCc2ccccc12)c1ccsc1
Show InChI InChI=1S/C17H21NOS/c1-19-10-9-18-17-15-5-3-2-4-13(15)6-7-16(17)14-8-11-20-12-14/h2-5,8,11-12,16-18H,6-7,9-10H2,1H3
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n/an/a 69n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Displacement of [125I]FK33824 from human cloned mu opioid receptor

Bioorg Med Chem Lett 19: 1228-32 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.095
BindingDB Entry DOI: 10.7270/Q2GT5N2W
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50502784
PNG
(CHEMBL4458454)
Show SMILES CCC(=O)N(C1CCN(CC(F)c2cccc(F)c2)CC1)c1ccccc1
Show InChI InChI=1S/C22H26F2N2O/c1-2-22(27)26(19-9-4-3-5-10-19)20-11-13-25(14-12-20)16-21(24)17-7-6-8-18(23)15-17/h3-10,15,20-21H,2,11-14,16H2,1H3
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n/an/a 78n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 7.4 mea...

ACS Med Chem Lett 10: 1353-1356 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00335
BindingDB Entry DOI: 10.7270/Q2PZ5D3P
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50502785
PNG
(CHEMBL4550454)
Show SMILES CCC(=O)N(C1CCN(CC(F)c2ccc(F)cc2F)CC1)c1ccccc1
Show InChI InChI=1S/C22H25F3N2O/c1-2-22(28)27(17-6-4-3-5-7-17)18-10-12-26(13-11-18)15-21(25)19-9-8-16(23)14-20(19)24/h3-9,14,18,21H,2,10-13,15H2,1H3
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n/an/a 89n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 7.4 mea...

ACS Med Chem Lett 10: 1353-1356 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00335
BindingDB Entry DOI: 10.7270/Q2PZ5D3P
More data for this
Ligand-Target Pair
Scavenger receptor class B member 1


(Mus musculus)		BDBM50069714
PNG
(CHEMBL2356554)
Show SMILES C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C1=O
Show InChI InChI=1S/C29H32ClFN4O6S/c1-18-15-35(19(2)17-36)28(37)25-14-23(33-29(38)32-22-8-6-21(31)7-9-22)10-13-26(25)41-27(18)16-34(3)42(39,40)24-11-4-20(30)5-12-24/h4-14,18-19,27,36H,15-17H2,1-3H3,(H2,32,33,38)/t18-,19-,27+/m1/s1
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n/an/a 92n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells afte...

Bioorg Med Chem Lett 25: 2100-5 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.073
BindingDB Entry DOI: 10.7270/Q2P84DKP
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))		BDBM50503928
PNG
(CHEMBL4459024)
Show SMILES NCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(CCC(=O)NCC[C@H](NC(=O)[C@H](Cc2ccc(F)c(F)c2)NC(=O)Nc2ccc3c(CN4CCCC4)nn(Cc4c(Cl)cccc4Cl)c3c2)C(=O)NCc2ccccc2)nn1 |r|
Show InChI InChI=1S/C63H84Cl2F2N12O12/c64-52-9-6-10-53(65)51(52)44-79-59-41-48(12-14-50(59)58(75-79)45-77-20-4-5-21-77)71-63(83)73-57(40-47-11-15-54(66)55(67)39-47)62(82)72-56(61(81)70-42-46-7-2-1-3-8-46)17-19-69-60(80)16-13-49-43-78(76-74-49)22-24-85-26-28-87-30-32-89-34-36-91-38-37-90-35-33-88-31-29-86-27-25-84-23-18-68/h1-3,6-12,14-15,39,41,43,56-57H,4-5,13,16-38,40,42,44-45,68H2,(H,69,80)(H,70,81)(H,72,82)(H2,71,73,83)/t56-,57-/m0/s1
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n/an/a 97n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization preincubated for 1...

ACS Med Chem Lett 10: 121-126 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00538
BindingDB Entry DOI: 10.7270/Q24Q7Z7G
More data for this
Ligand-Target Pair
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