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Compile Data Set for Download or QSAR

Found 882 hits with Last Name = 'taylor' and Initial = 'sj'   
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
Substance-P receptor


(Rattus norvegicus (rat))		BDBM50108639
PNG
(CHEMBL3596448)
Show SMILES COc1ccc(cc1CO[C@H]1CCCN[C@H]1c1ccccc1)-n1nnnc1C(F)(F)F |r|
Show InChI InChI=1S/C21H22F3N5O2/c1-30-17-10-9-16(29-20(21(22,23)24)26-27-28-29)12-15(17)13-31-18-8-5-11-25-19(18)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18-19,25H,5,8,11,13H2,1H3/t18-,19-/m0/s1
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n/an/a 0.0300n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...

Bioorg Med Chem Lett 25: 3039-43 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Substance-P receptor


(Rattus norvegicus (rat))		BDBM50108638
PNG
(CHEMBL3596447)
Show SMILES COc1ccc(cc1CO[C@H]1CCCN[C@H]1c1ccccc1)-n1nnnc1C |r|
Show InChI InChI=1S/C21H25N5O2/c1-15-23-24-25-26(15)18-10-11-19(27-2)17(13-18)14-28-20-9-6-12-22-21(20)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,20-22H,6,9,12,14H2,1-2H3/t20-,21-/m0/s1
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n/an/a 0.0500n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...

Bioorg Med Chem Lett 25: 3039-43 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Substance-P receptor


(Rattus norvegicus (rat))		BDBM50108631
PNG
(CHEMBL3596446)
Show SMILES COc1ccc(cc1CO[C@H]1CCCN[C@H]1c1ccccc1)-n1cnnn1 |r|
Show InChI InChI=1S/C20H23N5O2/c1-26-18-10-9-17(25-14-22-23-24-25)12-16(18)13-27-19-8-5-11-21-20(19)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,19-21H,5,8,11,13H2,1H3/t19-,20-/m0/s1
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...

Bioorg Med Chem Lett 25: 3039-43 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50417875
PNG
(CHEMBL1668063)
Show SMILES CCN(C[C@](O)(CNc1cccc2n(ncc12)-c1ccc(F)cc1)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl |r|
Show InChI InChI=1S/C26H22Cl2F4N4O2/c1-2-35(24(37)23-19(27)5-3-6-20(23)28)15-25(38,26(30,31)32)14-33-21-7-4-8-22-18(21)13-34-36(22)17-11-9-16(29)10-12-17/h3-13,33,38H,2,14-15H2,1H3/t25-/m1/s1
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n/an/a 0.0794n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Center

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay

Bioorg Med Chem Lett 21: 1126-33 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.121
BindingDB Entry DOI: 10.7270/Q2571D8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Rattus norvegicus (rat))		BDBM50220136
PNG
(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)
Show SMILES C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
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n/an/a 0.0900n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...

Bioorg Med Chem Lett 25: 3039-43 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50302462
PNG
(CHEMBL566648 | N-(4-bromo-2-(trifluoromethoxy)benz...)
Show SMILES FC(F)(F)CCOc1ccc(cn1)C(=O)NCc1ccc(Br)cc1OC(F)(F)F
Show InChI InChI=1S/C17H13BrF6N2O3/c18-12-3-1-10(13(7-12)29-17(22,23)24)8-26-15(27)11-2-4-14(25-9-11)28-6-5-16(19,20)21/h1-4,7,9H,5-6,8H2,(H,26,27)
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of soluble EH in human HepG2 cells by cellular assay

Bioorg Med Chem Lett 19: 5864-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.074
BindingDB Entry DOI: 10.7270/Q27944SC
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50417887
PNG
(CHEMBL1668077)
Show SMILES CC(C)Nc1cccc(c1)-n1ncc2c(NC[C@H](C)NS(=O)(=O)c3c(C)cc(C)cc3C)cc(C)cc12 |r|
Show InChI InChI=1S/C29H37N5O2S/c1-18(2)32-24-9-8-10-25(15-24)34-28-14-20(4)13-27(26(28)17-31-34)30-16-23(7)33-37(35,36)29-21(5)11-19(3)12-22(29)6/h8-15,17-18,23,30,32-33H,16H2,1-7H3/t23-/m0/s1
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n/an/a 0.126n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Center

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay

Bioorg Med Chem Lett 21: 1126-33 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.121
BindingDB Entry DOI: 10.7270/Q2571D8H
More data for this
Ligand-Target Pair
Collagenase 3


(Mus musculus (Mouse))		BDBM126726
PNG
(US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1ccc(=O)[nH]c1
Show InChI InChI=1S/C22H19N7O3/c1-11-19(28-20(25-11)21(31)24-10-13-3-6-18(30)23-9-13)14-4-5-16-15(7-14)8-17(27-16)22-26-12(2)29-32-22/h3-9,27H,10H2,1-2H3,(H,23,30)(H,24,31)(H,25,28)
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n/an/a 0.200n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Collagenase 3


(Mus musculus (Mouse))		BDBM126725
PNG
(US8785489, 4-{[({5-methyl-4-[2-(3-methyl-1,2,4-oxa...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H20N6O4/c1-12-20(16-7-8-18-17(9-16)10-19(28-18)23-27-13(2)30-34-23)29-21(26-12)22(31)25-11-14-3-5-15(6-4-14)24(32)33/h3-10,28H,11H2,1-2H3,(H,25,31)(H,26,29)(H,32,33)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Collagenase 3


(Mus musculus (Mouse))		BDBM126724
PNG
(US8785489, 4-{[({5-methyl-4-[2-(3-methyl-1,2,4-oxa...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1cc(ncc1C)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C26H21N5O4/c1-14-12-27-22(24(32)28-13-16-3-5-17(6-4-16)26(33)34)11-20(14)18-7-8-21-19(9-18)10-23(30-21)25-29-15(2)31-35-25/h3-12,30H,13H2,1-2H3,(H,28,32)(H,33,34)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Collagenase 3


(Mus musculus (Mouse))		BDBM126722
PNG
(US8785489, 4-{[({1-methyl-5-[2-(3-methyl-1,2,4-oxa...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1cc(nn1C)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H20N6O4/c1-13-26-23(34-29-13)20-10-17-9-16(7-8-18(17)27-20)21-11-19(28-30(21)2)22(31)25-12-14-3-5-15(6-4-14)24(32)33/h3-11,27H,12H2,1-2H3,(H,25,31)(H,32,33)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Collagenase 3


(Mus musculus (Mouse))		BDBM126723
PNG
(US8785489, 4-{[({4-[2-(3-methyl-1,2,4-oxadiazol-5-...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1ccnc(c1)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H19N5O4/c1-14-28-24(34-30-14)22-12-19-10-17(6-7-20(19)29-22)18-8-9-26-21(11-18)23(31)27-13-15-2-4-16(5-3-15)25(32)33/h2-12,29H,13H2,1H3,(H,27,31)(H,32,33)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50417890
PNG
(CHEMBL1668080)
Show SMILES C[C@@H](CNc1cc(C)cc2n(ncc12)-c1cccc(N[C@H](C)C(N)=O)c1)NS(=O)(=O)c1c(C)cc(C)cc1C |r|
Show InChI InChI=1S/C29H36N6O3S/c1-17-10-19(3)28(20(4)11-17)39(37,38)34-21(5)15-31-26-12-18(2)13-27-25(26)16-32-35(27)24-9-7-8-23(14-24)33-22(6)29(30)36/h7-14,16,21-22,31,33-34H,15H2,1-6H3,(H2,30,36)/t21-,22+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Center

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay

Bioorg Med Chem Lett 21: 1126-33 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.121
BindingDB Entry DOI: 10.7270/Q2571D8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50106365
PNG
(CHEMBL3596492)
Show SMILES CN1CCC(COCc2cc(cc(c2)C(F)(F)F)-c2ccc(cc2)C#N)(CC1)c1ccccc1
Show InChI InChI=1S/C28H27F3N2O/c1-33-13-11-27(12-14-33,25-5-3-2-4-6-25)20-34-19-22-15-24(17-26(16-22)28(29,30)31)23-9-7-21(18-32)8-10-23/h2-10,15-17H,11-14,19-20H2,1H3
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n/an/a 0.200n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity to human NK1 receptor

Bioorg Med Chem Lett 25: 3039-43 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Substance-P receptor


(Rattus norvegicus (rat))		BDBM50106366
PNG
(CHEMBL3596493)
Show SMILES CCN1CCC(COCc2cc(cc(c2)C(F)(F)F)-c2ccc(cc2)C#N)(CC1)c1ccccc1
Show InChI InChI=1S/C29H29F3N2O/c1-2-34-14-12-28(13-15-34,26-6-4-3-5-7-26)21-35-20-23-16-25(18-27(17-23)29(30,31)32)24-10-8-22(19-33)9-11-24/h3-11,16-18H,2,12-15,20-21H2,1H3
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n/an/a 0.25n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...

Bioorg Med Chem Lett 25: 3039-43 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50417889
PNG
(CHEMBL1668079)
Show SMILES C[C@@H](CNc1cc(C)cc2n(ncc12)-c1cccc(NCC(N)=O)c1)NS(=O)(=O)c1c(C)cc(C)cc1C |r|
Show InChI InChI=1S/C28H34N6O3S/c1-17-9-19(3)28(20(4)10-17)38(36,37)33-21(5)14-31-25-11-18(2)12-26-24(25)15-32-34(26)23-8-6-7-22(13-23)30-16-27(29)35/h6-13,15,21,30-31,33H,14,16H2,1-5H3,(H2,29,35)/t21-/m0/s1
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n/an/a 0.251n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Center

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay

Bioorg Med Chem Lett 21: 1126-33 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.121
BindingDB Entry DOI: 10.7270/Q2571D8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Rattus norvegicus (rat))		BDBM50106365
PNG
(CHEMBL3596492)
Show SMILES CN1CCC(COCc2cc(cc(c2)C(F)(F)F)-c2ccc(cc2)C#N)(CC1)c1ccccc1
Show InChI InChI=1S/C28H27F3N2O/c1-33-13-11-27(12-14-33,25-5-3-2-4-6-25)20-34-19-22-15-24(17-26(16-22)28(29,30)31)23-9-7-21(18-32)8-10-23/h2-10,15-17H,11-14,19-20H2,1H3
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...

Bioorg Med Chem Lett 25: 3039-43 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50417875
PNG
(CHEMBL1668063)
Show SMILES CCN(C[C@](O)(CNc1cccc2n(ncc12)-c1ccc(F)cc1)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl |r|
Show InChI InChI=1S/C26H22Cl2F4N4O2/c1-2-35(24(37)23-19(27)5-3-6-20(23)28)15-25(38,26(30,31)32)14-33-21-7-4-8-22-18(21)13-34-36(22)17-11-9-16(29)10-12-17/h3-13,33,38H,2,14-15H2,1H3/t25-/m1/s1
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n/an/a 0.316n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Center

Curated by ChEMBL


Assay Description
Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity

Bioorg Med Chem Lett 21: 1126-33 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.121
BindingDB Entry DOI: 10.7270/Q2571D8H
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50417888
PNG
(CHEMBL1668078)
Show SMILES C[C@@H](CNc1cc(C)cc2n(ncc12)-c1cccc(NC2CC2)c1)NS(=O)(=O)c1c(C)cc(C)cc1C |r|
Show InChI InChI=1S/C29H35N5O2S/c1-18-11-20(3)29(21(4)12-18)37(35,36)33-22(5)16-30-27-13-19(2)14-28-26(27)17-31-34(28)25-8-6-7-24(15-25)32-23-9-10-23/h6-8,11-15,17,22-23,30,32-33H,9-10,16H2,1-5H3/t22-/m0/s1
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n/an/a 0.316n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Center

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay

Bioorg Med Chem Lett 21: 1126-33 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.121
BindingDB Entry DOI: 10.7270/Q2571D8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Rattus norvegicus (rat))		BDBM50106358
PNG
(CHEMBL3596485)
Show SMILES Fc1cc(cc(F)c1C#N)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C27H23F5N2O/c28-24-13-20(14-25(29)23(24)15-33)19-10-18(11-22(12-19)27(30,31)32)16-35-17-26(6-8-34-9-7-26)21-4-2-1-3-5-21/h1-5,10-14,34H,6-9,16-17H2
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n/an/a 0.320n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...

Bioorg Med Chem Lett 25: 3039-43 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Substance-P receptor


(Rattus norvegicus (rat))		BDBM50106367
PNG
(CHEMBL3596494)
Show SMILES CC(C)N1CCC(COCc2cc(cc(c2)C(F)(F)F)-c2ccc(cc2)C#N)(CC1)c1ccccc1
Show InChI InChI=1S/C30H31F3N2O/c1-22(2)35-14-12-29(13-15-35,27-6-4-3-5-7-27)21-36-20-24-16-26(18-28(17-24)30(31,32)33)25-10-8-23(19-34)9-11-25/h3-11,16-18,22H,12-15,20-21H2,1-2H3
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n/an/a 0.390n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...

Bioorg Med Chem Lett 25: 3039-43 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Collagenase 3


(Mus musculus (Mouse))		BDBM126727
PNG
(US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1cnn(C)c1
Show InChI InChI=1S/C21H20N8O2/c1-11-18(27-19(24-11)20(30)22-8-13-9-23-29(3)10-13)14-4-5-16-15(6-14)7-17(26-16)21-25-12(2)28-31-21/h4-7,9-10,26H,8H2,1-3H3,(H,22,30)(H,24,27)
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n/an/a 0.400n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Collagenase 3


(Mus musculus (Mouse))		BDBM126728
PNG
(US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1ccncc1
Show InChI InChI=1S/C22H19N7O2/c1-12-19(28-20(25-12)21(30)24-11-14-5-7-23-8-6-14)15-3-4-17-16(9-15)10-18(27-17)22-26-13(2)29-31-22/h3-10,27H,11H2,1-2H3,(H,24,30)(H,25,28)
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n/an/a 0.400n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Substance-P receptor


(Rattus norvegicus (rat))		BDBM50106356
PNG
(CHEMBL3596483)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C27H25F3N2O/c28-27(29,30)25-15-21(14-23(16-25)22-8-6-20(17-31)7-9-22)18-33-19-26(10-12-32-13-11-26)24-4-2-1-3-5-24/h1-9,14-16,32H,10-13,18-19H2
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n/an/a 0.450n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...

Bioorg Med Chem Lett 25: 3039-43 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50417887
PNG
(CHEMBL1668077)
Show SMILES CC(C)Nc1cccc(c1)-n1ncc2c(NC[C@H](C)NS(=O)(=O)c3c(C)cc(C)cc3C)cc(C)cc12 |r|
Show InChI InChI=1S/C29H37N5O2S/c1-18(2)32-24-9-8-10-25(15-24)34-28-14-20(4)13-27(26(28)17-31-34)30-16-23(7)33-37(35,36)29-21(5)11-19(3)12-22(29)6/h8-15,17-18,23,30,32-33H,16H2,1-7H3/t23-/m0/s1
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n/an/a 0.501n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Center

Curated by ChEMBL


Assay Description
Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity

Bioorg Med Chem Lett 21: 1126-33 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.121
BindingDB Entry DOI: 10.7270/Q2571D8H
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50417891
PNG
(CHEMBL1668081)
Show SMILES C[C@@H](CNc1cc(C)cc2n(ncc12)-c1cccc(N[C@@H](C)C(N)=O)c1)NS(=O)(=O)c1c(C)cc(C)cc1C |r|
Show InChI InChI=1S/C29H36N6O3S/c1-17-10-19(3)28(20(4)11-17)39(37,38)34-21(5)15-31-26-12-18(2)13-27-25(26)16-32-35(27)24-9-7-8-23(14-24)33-22(6)29(30)36/h7-14,16,21-22,31,33-34H,15H2,1-6H3,(H2,30,36)/t21-,22-/m0/s1
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n/an/a 0.501n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Center

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay

Bioorg Med Chem Lett 21: 1126-33 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.121
BindingDB Entry DOI: 10.7270/Q2571D8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50106356
PNG
(CHEMBL3596483)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C27H25F3N2O/c28-27(29,30)25-15-21(14-23(16-25)22-8-6-20(17-31)7-9-22)18-33-19-26(10-12-32-13-11-26)24-4-2-1-3-5-24/h1-9,14-16,32H,10-13,18-19H2
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n/an/a 0.590n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...

Bioorg Med Chem Lett 25: 3039-43 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Collagenase 3


(Mus musculus (Mouse))		BDBM126730
PNG
(US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1cccnc1
Show InChI InChI=1S/C22H19N7O2/c1-12-19(28-20(25-12)21(30)24-11-14-4-3-7-23-10-14)15-5-6-17-16(8-15)9-18(27-17)22-26-13(2)29-31-22/h3-10,27H,11H2,1-2H3,(H,24,30)(H,25,28)
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n/an/a 0.600n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Collagenase 3


(Mus musculus (Mouse))		BDBM126729
PNG
(US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1ccncn1
Show InChI InChI=1S/C21H18N8O2/c1-11-18(28-19(25-11)20(30)23-9-15-5-6-22-10-24-15)13-3-4-16-14(7-13)8-17(27-16)21-26-12(2)29-31-21/h3-8,10,27H,9H2,1-2H3,(H,23,30)(H,25,28)
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n/an/a 0.600n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Collagenase 3


(Mus musculus (Mouse))		BDBM126731
PNG
(US8785489, N-(isoxazol-5-ylmethyl)-5-methyl-4-[2-(...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1ccno1
Show InChI InChI=1S/C20H17N7O3/c1-10-17(26-18(23-10)19(28)21-9-14-5-6-22-29-14)12-3-4-15-13(7-12)8-16(25-15)20-24-11(2)27-30-20/h3-8,25H,9H2,1-2H3,(H,21,28)(H,23,26)
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n/an/a 0.700n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Collagenase 3


(Mus musculus (Mouse))		BDBM126732
PNG
(US8785489, 4-{[({4-[2-(ethoxycarbonyl)-1H-indol-5-...)
Show SMILES CCOC(=O)c1cc2cc(ccc2[nH]1)-c1ccnc(c1)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H21N3O5/c1-2-33-25(32)22-13-19-11-17(7-8-20(19)28-22)18-9-10-26-21(12-18)23(29)27-14-15-3-5-16(6-4-15)24(30)31/h3-13,28H,2,14H2,1H3,(H,27,29)(H,30,31)
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n/an/a 0.700n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Collagenase 3


(Mus musculus (Mouse))		BDBM126734
PNG
(US8785489, 4-[({[1-methyl-5-(2-pyrimidin-4-yl-1H-i...)
Show SMILES Cn1nc(cc1-c1ccc2[nH]c(cc2c1)-c1ccncn1)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H20N6O3/c1-31-23(12-22(30-31)24(32)27-13-15-2-4-16(5-3-15)25(33)34)17-6-7-19-18(10-17)11-21(29-19)20-8-9-26-14-28-20/h2-12,14,29H,13H2,1H3,(H,27,32)(H,33,34)
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n/an/a 0.800n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Collagenase 3


(Mus musculus (Mouse))		BDBM126733
PNG
(US8785489, 4-[({[1-methyl-5-(2-pyridin-4-yl-1H-ind...)
Show SMILES Cn1nc(cc1-c1ccc2[nH]c(cc2c1)-c1ccncc1)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C26H21N5O3/c1-31-24(14-23(30-31)25(32)28-15-16-2-4-18(5-3-16)26(33)34)19-6-7-21-20(12-19)13-22(29-21)17-8-10-27-11-9-17/h2-14,29H,15H2,1H3,(H,28,32)(H,33,34)
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n/an/a 0.800n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Collagenase 3


(Mus musculus (Mouse))		BDBM50361618
PNG
(CHEMBL1939876 | US8785489, 4-{[({5-[2-(ethoxycarbo...)
Show SMILES CCOC(=O)c1cc2cc(ccc2[nH]1)-c1cc(nn1C)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31)
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n/an/a 0.800n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Collagenase 3


(Mus musculus (Mouse))		BDBM126736
PNG
(US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1noc(C)n1
Show InChI InChI=1S/C20H18N8O3/c1-9-17(26-18(22-9)19(29)21-8-16-24-11(3)30-28-16)12-4-5-14-13(6-12)7-15(25-14)20-23-10(2)27-31-20/h4-7,25H,8H2,1-3H3,(H,21,29)(H,22,26)
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n/an/a 0.900n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Collagenase 3


(Mus musculus (Mouse))		BDBM126735
PNG
(US8785489, 5-methyl-N-[(5-methylisoxazol-3-yl)meth...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1cc(C)on1
Show InChI InChI=1S/C21H19N7O3/c1-10-6-15(28-30-10)9-22-20(29)19-23-11(2)18(26-19)13-4-5-16-14(7-13)8-17(25-16)21-24-12(3)27-31-21/h4-8,25H,9H2,1-3H3,(H,22,29)(H,23,26)
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n/an/a 0.900n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Substance-P receptor


(Rattus norvegicus (rat))		BDBM50106359
PNG
(CHEMBL3596486)
Show SMILES Fc1cc(c(F)cc1C#N)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C27H23F5N2O/c28-24-14-23(25(29)13-20(24)15-33)19-10-18(11-22(12-19)27(30,31)32)16-35-17-26(6-8-34-9-7-26)21-4-2-1-3-5-21/h1-5,10-14,34H,6-9,16-17H2
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n/an/a 0.910n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...

Bioorg Med Chem Lett 25: 3039-43 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Substance-P receptor


(Rattus norvegicus (rat))		BDBM50108630
PNG
(CHEMBL3596482)
Show SMILES COc1ccc(cc1)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C27H28F3NO2/c1-32-25-9-7-21(8-10-25)22-15-20(16-24(17-22)27(28,29)30)18-33-19-26(11-13-31-14-12-26)23-5-3-2-4-6-23/h2-10,15-17,31H,11-14,18-19H2,1H3
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n/an/a 0.930n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...

Bioorg Med Chem Lett 25: 3039-43 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Collagenase 3


(Mus musculus (Mouse))		BDBM126737
PNG
(US8785489, N-[(2-cyanopyridin-4-yl)methyl]-5-methy...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1ccnc(c1)C#N
Show InChI InChI=1S/C23H18N8O2/c1-12-20(30-21(27-12)22(32)26-11-14-5-6-25-17(7-14)10-24)15-3-4-18-16(8-15)9-19(29-18)23-28-13(2)31-33-23/h3-9,29H,11H2,1-2H3,(H,26,32)(H,27,30)
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US Patent
n/an/a 0.950n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50361618
PNG
(CHEMBL1939876 | US8785489, 4-{[({5-[2-(ethoxycarbo...)
Show SMILES CCOC(=O)c1cc2cc(ccc2[nH]1)-c1cc(nn1C)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31)
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human MMP13 expressed in Escherichia coli after 30 mins by fluorimetry

J Med Chem 54: 8174-87 (2011)


Article DOI: 10.1021/jm201129m
BindingDB Entry DOI: 10.7270/Q2C53M9C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Substance-P receptor


(Homo sapiens (Human))		BDBM50428776
PNG
(CHEMBL2333621)
Show SMILES CCN(C)c1cc(cc(COCC2(CCN(C)CC2)c2ccc(F)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C23H29F4N3O/c1-4-30(3)21-14-18(23(25,26)27)13-20(28-21)15-31-16-22(9-11-29(2)12-10-22)17-5-7-19(24)8-6-17/h5-8,13-14H,4,9-12,15-16H2,1-3H3
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n/an/a 1n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis

Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Center

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay

Bioorg Med Chem Lett 21: 1126-33 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.121
BindingDB Entry DOI: 10.7270/Q2571D8H
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Substance-P receptor


(Rattus norvegicus (rat))		BDBM50106357
PNG
(CHEMBL3596484)
Show SMILES Fc1cc(ccc1C#N)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C27H24F4N2O/c28-25-15-20(6-7-21(25)16-32)22-12-19(13-24(14-22)27(29,30)31)17-34-18-26(8-10-33-11-9-26)23-4-2-1-3-5-23/h1-7,12-15,33H,8-11,17-18H2
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n/an/a 1.10n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...

Bioorg Med Chem Lett 25: 3039-43 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Collagenase 3


(Mus musculus (Mouse))		BDBM126738
PNG
(US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCC1CCOCC1
Show InChI InChI=1S/C22H24N6O3/c1-12-19(27-20(24-12)21(29)23-11-14-5-7-30-8-6-14)15-3-4-17-16(9-15)10-18(26-17)22-25-13(2)28-31-22/h3-4,9-10,14,26H,5-8,11H2,1-2H3,(H,23,29)(H,24,27)
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US Patent
n/an/a 1.10n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Substance-P receptor


(Rattus norvegicus (rat))		BDBM50106361
PNG
(CHEMBL3596488)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C27H24ClF3N2O/c28-25-15-20(6-7-21(25)16-32)22-12-19(13-24(14-22)27(29,30)31)17-34-18-26(8-10-33-11-9-26)23-4-2-1-3-5-23/h1-7,12-15,33H,8-11,17-18H2
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n/an/a 1.10n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...

Bioorg Med Chem Lett 25: 3039-43 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Substance-P receptor


(Rattus norvegicus (rat))		BDBM50106362
PNG
(CHEMBL3596489)
Show SMILES Cc1cc(ccc1C#N)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H27F3N2O/c1-20-13-22(7-8-23(20)17-32)24-14-21(15-26(16-24)28(29,30)31)18-34-19-27(9-11-33-12-10-27)25-5-3-2-4-6-25/h2-8,13-16,33H,9-12,18-19H2,1H3
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n/an/a 1.20n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...

Bioorg Med Chem Lett 25: 3039-43 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.098
BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Collagenase 3


(Mus musculus (Mouse))		BDBM126739
PNG
(US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1ccnnc1
Show InChI InChI=1S/C21H18N8O2/c1-11-18(28-19(25-11)20(30)22-9-13-5-6-23-24-10-13)14-3-4-16-15(7-14)8-17(27-16)21-26-12(2)29-31-21/h3-8,10,27H,9H2,1-2H3,(H,22,30)(H,25,28)
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n/an/a 1.20n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50428773
PNG
(CHEMBL2333624)
Show SMILES CN1CCC(COCc2cc(cc(n2)N2CCCC2)C(F)(F)F)(CC1)c1ccccc1
Show InChI InChI=1S/C24H30F3N3O/c1-29-13-9-23(10-14-29,19-7-3-2-4-8-19)18-31-17-21-15-20(24(25,26)27)16-22(28-21)30-11-5-6-12-30/h2-4,7-8,15-16H,5-6,9-14,17-18H2,1H3
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n/an/a 1.20n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis

Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50417876
PNG
(CHEMBL1668064)
Show SMILES C[C@@H](CNc1cc(C)cc2n(ncc12)-c1ccc(F)cc1)NS(=O)(=O)c1c(C)cc(C)cc1C |r|
Show InChI InChI=1S/C26H29FN4O2S/c1-16-10-18(3)26(19(4)11-16)34(32,33)30-20(5)14-28-24-12-17(2)13-25-23(24)15-29-31(25)22-8-6-21(27)7-9-22/h6-13,15,20,28,30H,14H2,1-5H3/t20-/m0/s1
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n/an/a 1.26n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Center

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay

Bioorg Med Chem Lett 21: 1126-33 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.121
BindingDB Entry DOI: 10.7270/Q2571D8H
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50417888
PNG
(CHEMBL1668078)
Show SMILES C[C@@H](CNc1cc(C)cc2n(ncc12)-c1cccc(NC2CC2)c1)NS(=O)(=O)c1c(C)cc(C)cc1C |r|
Show InChI InChI=1S/C29H35N5O2S/c1-18-11-20(3)29(21(4)12-18)37(35,36)33-22(5)16-30-27-13-19(2)14-28-26(27)17-31-34(28)25-8-6-7-24(15-25)32-23-9-10-23/h6-8,11-15,17,22-23,30,32-33H,9-10,16H2,1-5H3/t22-/m0/s1
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n/an/a 1.26n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Center

Curated by ChEMBL


Assay Description
Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity

Bioorg Med Chem Lett 21: 1126-33 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.121
BindingDB Entry DOI: 10.7270/Q2571D8H
More data for this
Ligand-Target Pair
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