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Compile Data Set for Download or QSAR

Found 922 hits with Last Name = 'czarniecki' and Initial = 'm'   
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
Renin


(Homo sapiens (Human))
BDBM50065428
PNG
(CHEMBL3401350)
Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(c2)C(=O)N[C@@H](C)c2ccccc2)C(=N)N1 |r|
Show InChI InChI=1/C24H29FN4O2/c1-15(2)24(4)13-21(30)29(23(26)28-24)14-17-10-19(12-20(25)11-17)22(31)27-16(3)18-8-6-5-7-9-18/h5-12,15-16H,13-14H2,1-4H3,(H2,26,28)(H,27,31)/t16-,24-/s2
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of renin (unknown origin)


Bioorg Med Chem Lett 25: 1592-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50236065
PNG
((R)-3-(2-(1-(3-fluoro-5-methylphenyl)-2-methylprop...)
Show SMILES CC(C)[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C)cc(F)c1
Show InChI InChI=1S/C24H26FN3O4/c1-12(2)18(14-9-13(3)10-15(25)11-14)27-20-19(22(30)23(20)31)26-17-8-6-7-16(21(17)29)24(32)28(4)5/h6-12,18,26-27,29H,1-5H3/t18-/m1/s1
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1n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 by SPA assay


Bioorg Med Chem Lett 18: 1864-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.010
BindingDB Entry DOI: 10.7270/Q2CC10DK
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM82247
PNG
(8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-b...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1
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1n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human D1 receptor expressed in Ltk cell


Bioorg Med Chem Lett 19: 5218-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.012
BindingDB Entry DOI: 10.7270/Q2JW8F0Z
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50236057
PNG
((R)-3-(2-(1-(3-fluoro-4-methoxyphenyl)-2-methylpro...)
Show SMILES COc1ccc(cc1F)[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(C)C
Show InChI InChI=1S/C24H26FN3O5/c1-12(2)18(13-9-10-17(33-5)15(25)11-13)27-20-19(22(30)23(20)31)26-16-8-6-7-14(21(16)29)24(32)28(3)4/h6-12,18,26-27,29H,1-5H3/t18-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 by SPA assay


Bioorg Med Chem Lett 18: 1864-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.010
BindingDB Entry DOI: 10.7270/Q2CC10DK
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50236066
PNG
((R)-3-(2-(1-(3,5-difluorophenyl)propylamino)-3,4-d...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(F)cc(F)c1
Show InChI InChI=1S/C22H21F2N3O4/c1-4-15(11-8-12(23)10-13(24)9-11)25-17-18(21(30)20(17)29)26-16-7-5-6-14(19(16)28)22(31)27(2)3/h5-10,15,25-26,28H,4H2,1-3H3/t15-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 by SPA assay


Bioorg Med Chem Lett 18: 1864-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.010
BindingDB Entry DOI: 10.7270/Q2CC10DK
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50236050
PNG
((R)-3-(2-(1-(3-cyano-5-fluorophenyl)propylamino)-3...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(F)cc(c1)C#N
Show InChI InChI=1S/C23H21FN4O4/c1-4-16(13-8-12(11-25)9-14(24)10-13)26-18-19(22(31)21(18)30)27-17-7-5-6-15(20(17)29)23(32)28(2)3/h5-10,16,26-27,29H,4H2,1-3H3/t16-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 by SPA assay


Bioorg Med Chem Lett 18: 1864-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.010
BindingDB Entry DOI: 10.7270/Q2CC10DK
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50236064
PNG
((R)-3-(2-(1-(3,5-difluorophenyl)-2-methylpropylami...)
Show SMILES CC(C)[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(F)cc(F)c1
Show InChI InChI=1S/C23H23F2N3O4/c1-11(2)17(12-8-13(24)10-14(25)9-12)27-19-18(21(30)22(19)31)26-16-7-5-6-15(20(16)29)23(32)28(3)4/h5-11,17,26-27,29H,1-4H3/t17-/m1/s1
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1.90n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 by SPA assay


Bioorg Med Chem Lett 18: 1864-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.010
BindingDB Entry DOI: 10.7270/Q2CC10DK
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50236068
PNG
((R)-3-(2-(1-(3-cyano-5-methylphenyl)propylamino)-3...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C)cc(c1)C#N
Show InChI InChI=1S/C24H24N4O4/c1-5-17(15-10-13(2)9-14(11-15)12-25)26-19-20(23(31)22(19)30)27-18-8-6-7-16(21(18)29)24(32)28(3)4/h6-11,17,26-27,29H,5H2,1-4H3/t17-/m1/s1
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1.90n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 by SPA assay


Bioorg Med Chem Lett 18: 1864-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.010
BindingDB Entry DOI: 10.7270/Q2CC10DK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50065395
PNG
(CHEMBL3401345)
Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)N2CC(CC2=O)c2cccc(Cl)c2)C(=N)N1 |r|
Show InChI InChI=1/C25H29ClN4O2/c1-16(2)25(3)13-23(32)30(24(27)28-25)14-17-6-4-9-21(10-17)29-15-19(12-22(29)31)18-7-5-8-20(26)11-18/h4-11,16,19H,12-15H2,1-3H3,(H2,27,28)/t19?,25-/s2
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of renin (unknown origin)


Bioorg Med Chem Lett 25: 1592-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50065426
PNG
(CHEMBL3401348)
Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)C(=O)N[C@@H](C)c2ccccc2)C(=N)N1 |r|
Show InChI InChI=1/C24H30N4O2/c1-16(2)24(4)14-21(29)28(23(25)27-24)15-18-9-8-12-20(13-18)22(30)26-17(3)19-10-6-5-7-11-19/h5-13,16-17H,14-15H2,1-4H3,(H2,25,27)(H,26,30)/t17-,24-/s2
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2.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of renin (unknown origin)


Bioorg Med Chem Lett 25: 1592-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50173419
PNG
((3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-4-{(E)-2-[5-(3-tr...)
Show SMILES C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](\C=C\c3ccc(cn3)-c3cccc(c3)C(F)(F)F)[C@H]12
Show InChI InChI=1S/C27H28F3NO2/c1-16-25-23(22-8-3-2-5-18(22)14-24(25)26(32)33-16)12-11-21-10-9-19(15-31-21)17-6-4-7-20(13-17)27(28,29)30/h4,6-7,9-13,15-16,18,22-25H,2-3,5,8,14H2,1H3/b12-11+/t16-,18+,22-,23+,24-,25+/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant aganist Protease-activated receptor 1


J Med Chem 48: 5884-7 (2005)


Article DOI: 10.1021/jm0502236
BindingDB Entry DOI: 10.7270/Q2V69J5Q
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50236059
PNG
((R)-3-(2-(1-(3-fluoro-5-methylphenyl)propylamino)-...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C)cc(F)c1
Show InChI InChI=1S/C23H24FN3O4/c1-5-16(13-9-12(2)10-14(24)11-13)25-18-19(22(30)21(18)29)26-17-8-6-7-15(20(17)28)23(31)27(3)4/h6-11,16,25-26,28H,5H2,1-4H3/t16-/m1/s1
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2.80n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 by SPA assay


Bioorg Med Chem Lett 18: 1864-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.010
BindingDB Entry DOI: 10.7270/Q2CC10DK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50076091
PNG
((3S,3aR,4R,4aS,8aR,9aS)-4-[2-((2R,6S)-1,6-Dimethyl...)
Show SMILES C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CC[C@H]3CCC[C@H](C)N3C)[C@@H]12
Show InChI InChI=1S/C22H37NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h14-21H,4-13H2,1-3H3/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1
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4.30n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]- QNB as radioligand


Bioorg Med Chem Lett 9: 901-6 (1999)


BindingDB Entry DOI: 10.7270/Q2J102CP
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50236062
PNG
((R)-2-hydroxy-N,N-dimethyl-3-(2-(2-methyl-1-(3-met...)
Show SMILES CC(C)[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C)cc(c1)C(F)(F)F
Show InChI InChI=1S/C25H26F3N3O4/c1-12(2)18(14-9-13(3)10-15(11-14)25(26,27)28)30-20-19(22(33)23(20)34)29-17-8-6-7-16(21(17)32)24(35)31(4)5/h6-12,18,29-30,32H,1-5H3/t18-/m1/s1
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4.40n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 by SPA assay


Bioorg Med Chem Lett 18: 1864-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.010
BindingDB Entry DOI: 10.7270/Q2CC10DK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50076089
PNG
((3S,3aR,4R,4aS,8aR,9aS)-3-Methyl-4-[2-((R)-1-methy...)
Show SMILES C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
Show InChI InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1
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4.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]- QNB as radioligand


Bioorg Med Chem Lett 9: 901-6 (1999)


BindingDB Entry DOI: 10.7270/Q2J102CP
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50236052
PNG
((R)-3-(2-(cyclopropyl(3,5-difluorophenyl)methylami...)
Show SMILES CN(C)C(=O)c1cccc(Nc2c(N[C@H](C3CC3)c3cc(F)cc(F)c3)c(=O)c2=O)c1O
Show InChI InChI=1S/C23H21F2N3O4/c1-28(2)23(32)15-4-3-5-16(20(15)29)26-18-19(22(31)21(18)30)27-17(11-6-7-11)12-8-13(24)10-14(25)9-12/h3-5,8-11,17,26-27,29H,6-7H2,1-2H3/t17-/m1/s1
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4.5n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 by SPA assay


Bioorg Med Chem Lett 18: 1864-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.010
BindingDB Entry DOI: 10.7270/Q2CC10DK
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50236053
PNG
((R)-3-(3,4-dioxo-2-(1-phenylpropylamino)cyclobut-1...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1 |r|
Show InChI InChI=1S/C22H23N3O4/c1-4-15(13-9-6-5-7-10-13)23-17-18(21(28)20(17)27)24-16-12-8-11-14(19(16)26)22(29)25(2)3/h5-12,15,23-24,26H,4H2,1-3H3/t15-/m1/s1
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4.70n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 by SPA assay


Bioorg Med Chem Lett 18: 1864-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.010
BindingDB Entry DOI: 10.7270/Q2CC10DK
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50236061
PNG
((R)-3-(2-(1-(3-fluoro-4-methoxyphenyl)propylamino)...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(OC)c(F)c1
Show InChI InChI=1S/C23H24FN3O5/c1-5-15(12-9-10-17(32-4)14(24)11-12)25-18-19(22(30)21(18)29)26-16-8-6-7-13(20(16)28)23(31)27(2)3/h6-11,15,25-26,28H,5H2,1-4H3/t15-/m1/s1
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5.20n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 by SPA assay


Bioorg Med Chem Lett 18: 1864-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.010
BindingDB Entry DOI: 10.7270/Q2CC10DK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379915
PNG
(CHEMBL2012070)
Show SMILES CC#Cc1cncc(c1)-c1cccc(c1)[C@]1(N=C(N)N(C)C1=O)C1CC1 |r,t:18|
Show InChI InChI=1S/C21H20N4O/c1-3-5-14-10-16(13-23-12-14)15-6-4-7-18(11-15)21(17-8-9-17)19(26)25(2)20(22)24-21/h4,6-7,10-13,17H,8-9H2,1-2H3,(H2,22,24)/t21-/m1/s1
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5.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50065424
PNG
(CHEMBL3401346)
Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2ccnc(c2)N2C[C@H](CC2=O)c2ccccc2)C(=N)N1 |r|
Show InChI InChI=1/C24H29N5O2/c1-16(2)24(3)13-22(31)29(23(25)27-24)14-17-9-10-26-20(11-17)28-15-19(12-21(28)30)18-7-5-4-6-8-18/h4-11,16,19H,12-15H2,1-3H3,(H2,25,27)/t19-,24-/s2
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6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of renin (unknown origin)


Bioorg Med Chem Lett 25: 1592-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50236056
PNG
(CHEMBL254570 | rac-3-(2-(1-(4-fluoro-3-methylpheny...)
Show SMILES CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(F)c(C)c1 |w:2.2|
Show InChI InChI=1S/C23H24FN3O4/c1-5-16(13-9-10-15(24)12(2)11-13)25-18-19(22(30)21(18)29)26-17-8-6-7-14(20(17)28)23(31)27(3)4/h6-11,16,25-26,28H,5H2,1-4H3
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6.10n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 by SPA assay


Bioorg Med Chem Lett 18: 1864-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.010
BindingDB Entry DOI: 10.7270/Q2CC10DK
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50379880
PNG
(CHEMBL2012001)
Show SMILES COc1cccc(c1)-c1cccc(c1)C1(N=C(N)N(C)C1=O)C1CC1 |t:17|
Show InChI InChI=1S/C20H21N3O2/c1-23-18(24)20(15-9-10-15,22-19(23)21)16-7-3-5-13(11-16)14-6-4-8-17(12-14)25-2/h3-8,11-12,15H,9-10H2,1-2H3,(H2,21,22)
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7.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50236067
PNG
((R)-3-(2-(1-(3-fluoro-5-(trifluoromethyl)phenyl)pr...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(F)cc(c1)C(F)(F)F
Show InChI InChI=1S/C23H21F4N3O4/c1-4-15(11-8-12(23(25,26)27)10-13(24)9-11)28-17-18(21(33)20(17)32)29-16-7-5-6-14(19(16)31)22(34)30(2)3/h5-10,15,28-29,31H,4H2,1-3H3/t15-/m1/s1
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7.90n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 by SPA assay


Bioorg Med Chem Lett 18: 1864-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.010
BindingDB Entry DOI: 10.7270/Q2CC10DK
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50379877
PNG
(CHEMBL2012004)
Show SMILES COc1cncc(c1)-c1cccc(c1)C1(N=C(N)N(C)C1=O)C1CC1 |t:17|
Show InChI InChI=1S/C19H20N4O2/c1-23-17(24)19(14-6-7-14,22-18(23)20)15-5-3-4-12(8-15)13-9-16(25-2)11-21-10-13/h3-5,8-11,14H,6-7H2,1-2H3,(H2,20,22)
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50202073
PNG
((3R,3aS,4S,4aR,7R,8aR,9aR)-decahydro-7-hydroxy-3-m...)
Show SMILES C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](O)CC[C@H]3[C@H](\C=C\c3ccc(cn3)-c3cccc(c3)C(F)(F)F)[C@H]12 |r|
Show InChI InChI=1S/C27H28F3NO3/c1-15-25-23(22-10-8-21(32)12-18(22)13-24(25)26(33)34-15)9-7-20-6-5-17(14-31-20)16-3-2-4-19(11-16)27(28,29)30/h2-7,9,11,14-15,18,21-25,32H,8,10,12-13H2,1H3/b9-7+/t15-,18+,21-,22-,23+,24-,25+/m1/s1
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11n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelet membrane


J Med Chem 50: 129-38 (2007)


Article DOI: 10.1021/jm061043e
BindingDB Entry DOI: 10.7270/Q22V2FS9
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50236063
PNG
((R)-3-(2-(1-(4-fluoro-3-methoxyphenyl)propylamino)...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(F)c(OC)c1
Show InChI InChI=1S/C23H24FN3O5/c1-5-15(12-9-10-14(24)17(11-12)32-4)25-18-19(22(30)21(18)29)26-16-8-6-7-13(20(16)28)23(31)27(2)3/h6-11,15,25-26,28H,5H2,1-4H3/t15-/m1/s1
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12n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 by SPA assay


Bioorg Med Chem Lett 18: 1864-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.010
BindingDB Entry DOI: 10.7270/Q2CC10DK
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50236058
PNG
((R)-2-hydroxy-N,N-dimethyl-3-(2-(1-(3-methyl-5-(tr...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C)cc(c1)C(F)(F)F
Show InChI InChI=1S/C24H24F3N3O4/c1-5-16(13-9-12(2)10-14(11-13)24(25,26)27)28-18-19(22(33)21(18)32)29-17-8-6-7-15(20(17)31)23(34)30(3)4/h6-11,16,28-29,31H,5H2,1-4H3/t16-/m1/s1
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12n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 by SPA assay


Bioorg Med Chem Lett 18: 1864-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.010
BindingDB Entry DOI: 10.7270/Q2CC10DK
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50173417
PNG
((3R,3aS,4S,4aR,8aS,9aR)-4-(2-(6-ethylpyridin-2-yl)...)
Show SMILES CCc1cccc(\C=C\[C@@H]2[C@@H]3[C@@H](C)OC(=O)[C@@H]3C[C@@H]3CCCC[C@@H]23)n1
Show InChI InChI=1S/C22H29NO2/c1-3-16-8-6-9-17(23-16)11-12-19-18-10-5-4-7-15(18)13-20-21(19)14(2)25-22(20)24/h6,8-9,11-12,14-15,18-21H,3-5,7,10,13H2,1-2H3/b12-11+/t14-,15+,18-,19+,20-,21+/m1/s1
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12n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant aganist Protease-activated receptor 1


J Med Chem 48: 5884-7 (2005)


Article DOI: 10.1021/jm0502236
BindingDB Entry DOI: 10.7270/Q2V69J5Q
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50236054
PNG
((R)-3-(2-(1-(3-fluoro-5-(trifluoromethyl)phenyl)-2...)
Show SMILES CC(C)[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(F)cc(c1)C(F)(F)F
Show InChI InChI=1S/C24H23F4N3O4/c1-11(2)17(12-8-13(24(26,27)28)10-14(25)9-12)30-19-18(21(33)22(19)34)29-16-7-5-6-15(20(16)32)23(35)31(3)4/h5-11,17,29-30,32H,1-4H3/t17-/m1/s1
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13n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 by SPA assay


Bioorg Med Chem Lett 18: 1864-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.010
BindingDB Entry DOI: 10.7270/Q2CC10DK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50076090
PNG
((3S,3aR,4R,4aS,8aR,9aS)-3-Methyl-4-[3-(octahydro-q...)
Show SMILES C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCCC4CCCCC34)[C@@H]12
Show InChI InChI=1S/C25H41NO2/c1-17-24-21(20-11-4-2-9-19(20)16-22(24)25(27)28-17)12-7-15-26-14-6-10-18-8-3-5-13-23(18)26/h17-24H,2-16H2,1H3/t17-,18?,19+,20-,21+,22-,23?,24+/m0/s1
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13n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand


Bioorg Med Chem Lett 9: 901-6 (1999)


BindingDB Entry DOI: 10.7270/Q2J102CP
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50236051
PNG
((R)-3-(2-(1-(3-fluoro-4-(trifluoromethyl)phenyl)-2...)
Show SMILES CC(C)[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(c(F)c1)C(F)(F)F
Show InChI InChI=1S/C24H23F4N3O4/c1-11(2)17(12-8-9-14(15(25)10-12)24(26,27)28)30-19-18(21(33)22(19)34)29-16-7-5-6-13(20(16)32)23(35)31(3)4/h5-11,17,29-30,32H,1-4H3/t17-/m1/s1
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14n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 by SPA assay


Bioorg Med Chem Lett 18: 1864-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.010
BindingDB Entry DOI: 10.7270/Q2CC10DK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50065425
PNG
(CHEMBL3401347)
Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2ccnc(c2)N2CC[C@@H](C2)c2ccccc2)C(=N)N1 |r|
Show InChI InChI=1/C24H31N5O/c1-17(2)24(3)14-22(30)29(23(25)27-24)15-18-9-11-26-21(13-18)28-12-10-20(16-28)19-7-5-4-6-8-19/h4-9,11,13,17,20H,10,12,14-16H2,1-3H3,(H2,25,27)/t20-,24-/s2
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15n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of renin (unknown origin)


Bioorg Med Chem Lett 25: 1592-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50236048
PNG
((R)-3-(2-(1-(4-fluoro-3-methoxyphenyl)-2-methylpro...)
Show SMILES COc1cc(ccc1F)[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(C)C
Show InChI InChI=1S/C24H26FN3O5/c1-12(2)18(13-9-10-15(25)17(11-13)33-5)27-20-19(22(30)23(20)31)26-16-8-6-7-14(21(16)29)24(32)28(3)4/h6-12,18,26-27,29H,1-5H3/t18-/m1/s1
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16n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 by SPA assay


Bioorg Med Chem Lett 18: 1864-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.010
BindingDB Entry DOI: 10.7270/Q2CC10DK
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50236049
PNG
((R)-3-(2-(1-(3-fluoro-4-(trifluoromethyl)phenyl)pr...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(c(F)c1)C(F)(F)F
Show InChI InChI=1S/C23H21F4N3O4/c1-4-15(11-8-9-13(14(24)10-11)23(25,26)27)28-17-18(21(33)20(17)32)29-16-7-5-6-12(19(16)31)22(34)30(2)3/h5-10,15,28-29,31H,4H2,1-3H3/t15-/m1/s1
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19n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 by SPA assay


Bioorg Med Chem Lett 18: 1864-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.010
BindingDB Entry DOI: 10.7270/Q2CC10DK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50065393
PNG
(CHEMBL3401344)
Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(c2)N2C[C@H](CC2=O)c2ccccc2)C(=N)N1 |r|
Show InChI InChI=1/C25H29FN4O2/c1-16(2)25(3)13-23(32)30(24(27)28-25)14-17-9-20(26)12-21(10-17)29-15-19(11-22(29)31)18-7-5-4-6-8-18/h4-10,12,16,19H,11,13-15H2,1-3H3,(H2,27,28)/t19-,25-/s2
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19n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of renin (unknown origin)


Bioorg Med Chem Lett 25: 1592-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379914
PNG
(CHEMBL2011965)
Show SMILES CN1C(N)=N[C@@](C2CC2)(C1=O)c1cccc(c1)-c1cncc(Cl)c1 |r,c:3|
Show InChI InChI=1S/C18H17ClN4O/c1-23-16(24)18(13-5-6-13,22-17(23)20)14-4-2-3-11(7-14)12-8-15(19)10-21-9-12/h2-4,7-10,13H,5-6H2,1H3,(H2,20,22)/t18-/m1/s1
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21n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50076088
PNG
((3S,3aR,4R,4aS,8aR,9aS)-4-[3-(Adamantan-1-ylamino)...)
Show SMILES C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCNC34CC5CC(CC(C5)C3)C4)[C@@H]12 |TLB:25:20:27:24.26.23,25:24:27:20.19.21,THB:23:24:19:22.27.21,23:22:19:24.26.25|
Show InChI InChI=1S/C26H41NO2/c1-16-24-22(21-6-3-2-5-20(21)12-23(24)25(28)29-16)7-4-8-27-26-13-17-9-18(14-26)11-19(10-17)15-26/h16-24,27H,2-15H2,1H3/t16-,17?,18?,19?,20+,21-,22+,23-,24+,26?/m0/s1
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26n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand


Bioorg Med Chem Lett 9: 901-6 (1999)


BindingDB Entry DOI: 10.7270/Q2J102CP
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50236055
PNG
(CHEMBL254172 | rac-3-(2-(1-(3,4-difluorophenyl)pro...)
Show SMILES CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(F)c(F)c1 |w:2.2|
Show InChI InChI=1S/C22H21F2N3O4/c1-4-15(11-8-9-13(23)14(24)10-11)25-17-18(21(30)20(17)29)26-16-7-5-6-12(19(16)28)22(31)27(2)3/h5-10,15,25-26,28H,4H2,1-3H3
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28n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 by SPA assay


Bioorg Med Chem Lett 18: 1864-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.010
BindingDB Entry DOI: 10.7270/Q2CC10DK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379912
PNG
(CHEMBL2012000)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cc(Cl)cc(Cl)c1 |c:3|
Show InChI InChI=1S/C19H17Cl2N3O/c1-24-17(25)19(13-5-6-13,23-18(24)22)14-4-2-3-11(7-14)12-8-15(20)10-16(21)9-12/h2-4,7-10,13H,5-6H2,1H3,(H2,22,23)
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30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50379881
PNG
(CHEMBL2012002)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cccc(c1)C#N |c:3|
Show InChI InChI=1S/C20H18N4O/c1-24-18(25)20(16-8-9-16,23-19(24)22)17-7-3-6-15(11-17)14-5-2-4-13(10-14)12-21/h2-7,10-11,16H,8-9H2,1H3,(H2,22,23)
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30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50312042
PNG
((S)-N-(4-(4-phenyl-5,6-dihydro-4H-1,3-thiazin-2-yl...)
Show SMILES C(Cc1ccc(cc1)N=C1N[C@@H](CCS1)c1ccccc1)Nc1nc2ccccc2s1 |r,w:8.8|
Show InChI InChI=1S/C25H24N4S2/c1-2-6-19(7-3-1)21-15-17-30-25(28-21)27-20-12-10-18(11-13-20)14-16-26-24-29-22-8-4-5-9-23(22)31-24/h1-13,21H,14-17H2,(H,26,29)(H,27,28)/t21-/m0/s1
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30n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting


Bioorg Med Chem Lett 19: 6801-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.048
BindingDB Entry DOI: 10.7270/Q2XP753Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50076091
PNG
((3S,3aR,4R,4aS,8aR,9aS)-4-[2-((2R,6S)-1,6-Dimethyl...)
Show SMILES C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CC[C@H]3CCC[C@H](C)N3C)[C@@H]12
Show InChI InChI=1S/C22H37NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h14-21H,4-13H2,1-3H3/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1
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32n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand


Bioorg Med Chem Lett 9: 901-6 (1999)


BindingDB Entry DOI: 10.7270/Q2J102CP
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50076090
PNG
((3S,3aR,4R,4aS,8aR,9aS)-3-Methyl-4-[3-(octahydro-q...)
Show SMILES C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCCC4CCCCC34)[C@@H]12
Show InChI InChI=1S/C25H41NO2/c1-17-24-21(20-11-4-2-9-19(20)16-22(24)25(27)28-17)12-7-15-26-14-6-10-18-8-3-5-13-23(18)26/h17-24H,2-16H2,1H3/t17-,18?,19+,20-,21+,22-,23?,24+/m0/s1
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38n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]- QNB as radioligand


Bioorg Med Chem Lett 9: 901-6 (1999)


BindingDB Entry DOI: 10.7270/Q2J102CP
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50236060
PNG
((R)-3-(2-(1-(4-fluoro-3-(trifluoromethyl)phenyl)pr...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C23H21F4N3O4/c1-4-15(11-8-9-14(24)13(10-11)23(25,26)27)28-17-18(21(33)20(17)32)29-16-7-5-6-12(19(16)31)22(34)30(2)3/h5-10,15,28-29,31H,4H2,1-3H3/t15-/m1/s1
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39n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 by SPA assay


Bioorg Med Chem Lett 18: 1864-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.010
BindingDB Entry DOI: 10.7270/Q2CC10DK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50076092
PNG
((3S,3aR,4R,4aS,8aR,9aS)-3-Methyl-4-(3-piperazin-1-...)
Show SMILES C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCNCC3)[C@@H]12
Show InChI InChI=1S/C20H34N2O2/c1-14-19-17(7-4-10-22-11-8-21-9-12-22)16-6-3-2-5-15(16)13-18(19)20(23)24-14/h14-19,21H,2-13H2,1H3/t14-,15+,16-,17+,18-,19+/m0/s1
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>42n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand


Bioorg Med Chem Lett 9: 901-6 (1999)


BindingDB Entry DOI: 10.7270/Q2J102CP
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50065391
PNG
(CHEMBL3401342)
Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)N2C[C@H](CC2=O)c2ccccc2)C(=N)N1 |r|
Show InChI InChI=1/C25H30N4O2/c1-17(2)25(3)14-23(31)29(24(26)27-25)15-18-8-7-11-21(12-18)28-16-20(13-22(28)30)19-9-5-4-6-10-19/h4-12,17,20H,13-16H2,1-3H3,(H2,26,27)/t20-,25-/s2
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44n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of renin (unknown origin)


Bioorg Med Chem Lett 25: 1592-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379902
PNG
(CHEMBL2011988)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cccc(Cl)c1 |c:3|
Show InChI InChI=1S/C19H18ClN3O/c1-23-17(24)19(14-8-9-14,22-18(23)21)15-6-2-4-12(10-15)13-5-3-7-16(20)11-13/h2-7,10-11,14H,8-9H2,1H3,(H2,21,22)
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47n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50076089
PNG
((3S,3aR,4R,4aS,8aR,9aS)-3-Methyl-4-[2-((R)-1-methy...)
Show SMILES C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
Show InChI InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1
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48n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand


Bioorg Med Chem Lett 9: 901-6 (1999)


BindingDB Entry DOI: 10.7270/Q2J102CP
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50280442
PNG
(8-Chloro-3-methyl-2,3,4,5-tetrahydro-1H-benzo[d]az...)
Show SMILES CN1CCc2cc(O)c(Cl)cc2CC1
Show InChI InChI=1S/C11H14ClNO/c1-13-4-2-8-6-10(12)11(14)7-9(8)3-5-13/h6-7,14H,2-5H2,1H3
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50n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human D1 receptor expressed in Ltk cell


Bioorg Med Chem Lett 19: 5218-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.012
BindingDB Entry DOI: 10.7270/Q2JW8F0Z
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50312032
PNG
((+/-)-N-(4-(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-...)
Show SMILES CC1CCSC(N1)=Nc1ccc(CCNc2nc3ccccc3s2)cc1 |w:7.8|
Show InChI InChI=1S/C20H22N4S2/c1-14-11-13-25-20(22-14)23-16-8-6-15(7-9-16)10-12-21-19-24-17-4-2-3-5-18(17)26-19/h2-9,14H,10-13H2,1H3,(H,21,24)(H,22,23)
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50n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting


Bioorg Med Chem Lett 19: 6801-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.048
BindingDB Entry DOI: 10.7270/Q2XP753Z
More data for this
Ligand-Target Pair
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