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Compile Data Set for Download or QSAR

Found 1846 hits with Last Name = 'tam' and Initial = 'r'   
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
Aromatase


(Homo sapiens (Human))		BDBM50136071
PNG
(CHEMBL3753593)
Show SMILES [H][C@]1(CO1)[C@]12CCC(=O)C=C1CC[C@@]1([H])[C@]3([H])CCC(=O)[C@@]3(C)CC[C@]21[H] |r,c:10|
Show InChI InChI=1S/C20H26O3/c1-19-8-7-16-14(15(19)4-5-17(19)22)3-2-12-10-13(21)6-9-20(12,16)18-11-23-18/h10,14-16,18H,2-9,11H2,1H3/t14-,15-,16-,18-,19-,20+/m0/s1
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 1n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 9


(Homo sapiens (Human))		BDBM50398334
PNG
(CHEMBL2178578)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)cc1C(=O)c1cc[n+]([O-])cc1
Show InChI InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3
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 1.10n/an/an/an/an/an/an/an/a



Norgine Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CCR9 receptor in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubate...

J Med Chem 59: 3098-111 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01840
BindingDB Entry DOI: 10.7270/Q28918WJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aromatase


(Homo sapiens (Human))		BDBM50136057
PNG
(CHEMBL3752661)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](CC)C2=CC(=O)CC[C@]12C |r,t:20|
Show InChI InChI=1S/C21H30O2/c1-4-13-11-15-16-5-6-19(23)21(16,3)10-8-17(15)20(2)9-7-14(22)12-18(13)20/h12-13,15-17H,4-11H2,1-3H3/t13-,15+,16+,17+,20-,21+/m1/s1
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 1.40n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins in presence of [1beta-3H]androstenedione

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50136063
PNG
(CHEMBL3752102)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](CCCC)C2=CC(=O)CC[C@]12C |r,t:22|
Show InChI InChI=1S/C23H34O2/c1-4-5-6-15-13-17-18-7-8-21(25)23(18,3)12-10-19(17)22(2)11-9-16(24)14-20(15)22/h14-15,17-19H,4-13H2,1-3H3/t15-,17+,18+,19+,22-,23+/m1/s1
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 1.40n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins in presence of [1beta-3H]androstenedione

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50135998
PNG
(CHEMBL3752668)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](CCCC)C2=CC(=O)CC[C@]12C |r,t:22|
Show InChI InChI=1S/C23H34O2/c1-4-5-6-15-13-17-18-7-8-21(25)23(18,3)12-10-19(17)22(2)11-9-16(24)14-20(15)22/h14-15,17-19H,4-13H2,1-3H3/t15-,17-,18-,19-,22+,23-/m0/s1
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 1.40n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins in presence of [1beta-3H]androstenedione

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50135997
PNG
(CHEMBL3754471)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C |r,t:19|
Show InChI InChI=1S/C20H28O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h11-12,14-16H,4-10H2,1-3H3/t12-,14-,15-,16-,19+,20-/m0/s1
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 1.40n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins in presence of [1beta-3H]androstenedione

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50136000
PNG
(CHEMBL3754220)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](C)C2=CC(=O)CC[C@]12C |r,t:19|
Show InChI InChI=1S/C20H28O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h11-12,14-16H,4-10H2,1-3H3/t12-,14+,15+,16+,19-,20+/m1/s1
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 1.40n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins in presence of [1beta-3H]androstenedione

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 9


(Homo sapiens (Human))		BDBM393502
PNG
(US9969687, Compound 119)
Show SMILES COc1ccncc1N1C(=O)c2c(C1=O)c(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)ccc2Cl
Show InChI InChI=1S/C24H22ClN3O5S/c1-24(2,3)14-5-7-15(8-6-14)34(31,32)27-17-10-9-16(25)20-21(17)23(30)28(22(20)29)18-13-26-12-11-19(18)33-4/h5-13,27H,1-4H3
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 2n/an/an/an/an/an/an/an/a



Norgine Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CCR9 receptor in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubate...

J Med Chem 59: 3098-111 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01840
BindingDB Entry DOI: 10.7270/Q28918WJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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 2n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay

Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Squalene synthase


(Rattus norvegicus)		BDBM50291312
PNG
(4-[3-Allyl-4-(3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-...)
Show SMILES COC(=O)CCCc1ccc(C#CC2(O)CN3CCC2CC3)c(CC=C)c1 |THB:12:13:18.17:20.21,14:13:18.17:20.21,(20.76,-2.86,;19.42,-2.1,;18.08,-2.89,;18.1,-4.43,;16.75,-2.12,;15.43,-2.9,;14.09,-2.13,;12.76,-2.91,;12.76,-4.45,;11.44,-5.23,;10.11,-4.45,;8.77,-5.23,;7.45,-6.01,;6.19,-6.88,;7.66,-7.28,;6.4,-8.41,;4.96,-7.63,;3.26,-8.24,;3.14,-6.74,;4.77,-6.14,;4.96,-4.38,;5.36,-5.6,;10.08,-2.93,;8.76,-2.17,;7.43,-2.94,;6.09,-2.18,;11.42,-2.15,)|
Show InChI InChI=1S/C23H29NO3/c1-3-5-20-16-18(6-4-7-22(25)27-2)8-9-19(20)10-13-23(26)17-24-14-11-21(23)12-15-24/h3,8-9,16,21,26H,1,4-7,11-12,14-15,17H2,2H3
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 2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)

Bioorg Med Chem Lett 7: 597-600 (1997)


Article DOI: 10.1016/S0960-894X(97)00053-X
BindingDB Entry DOI: 10.7270/Q2C24WFT
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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 2n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay

Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))		BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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 2n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERbeta by scintillation proximity assay

Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50264124
PNG
(3-(4-(6-hydroxy-3-pentyl-2-phenylnaphthalen-1-ylox...)
Show SMILES CCCCCc1cc2cc(O)ccc2c(Oc2ccc(\C=C\C(O)=O)cc2)c1-c1ccccc1
Show InChI InChI=1S/C30H28O4/c1-2-3-5-10-23-19-24-20-25(31)14-17-27(24)30(29(23)22-8-6-4-7-9-22)34-26-15-11-21(12-16-26)13-18-28(32)33/h4,6-9,11-20,31H,2-3,5,10H2,1H3,(H,32,33)/b18-13+
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 2n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay

Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50135917
PNG
(CHEMBL3754546)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(CC)C2=CC(=O)C=C[C@]12C |r,c:24,t:16,20|
Show InChI InChI=1S/C21H26O2/c1-4-13-11-15-16-5-6-19(23)21(16,3)10-8-17(15)20(2)9-7-14(22)12-18(13)20/h7,9,11-12,15-17H,4-6,8,10H2,1-3H3/t15-,16-,17-,20+,21-/m0/s1
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 2.5n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50135918
PNG
(CHEMBL3753803)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(CCC)C2=CC(=O)C=C[C@]12C |r,c:25,t:16,21|
Show InChI InChI=1S/C22H28O2/c1-4-5-14-12-16-17-6-7-20(24)22(17,3)11-9-18(16)21(2)10-8-15(23)13-19(14)21/h8,10,12-13,16-18H,4-7,9,11H2,1-3H3/t16-,17-,18-,21+,22-/m0/s1
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 2.5n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50135921
PNG
(CHEMBL3752011)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(CCCC)C2=CC(=O)C=C[C@]12C |r,c:26,t:16,22|
Show InChI InChI=1S/C23H30O2/c1-4-5-6-15-13-17-18-7-8-21(25)23(18,3)12-10-19(17)22(2)11-9-16(24)14-20(15)22/h9,11,13-14,17-19H,4-8,10,12H2,1-3H3/t17-,18-,19-,22+,23-/m0/s1
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 2.5n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50135922
PNG
(CHEMBL3752619)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(CCCCC)C2=CC(=O)C=C[C@]12C |r,c:27,t:16,23|
Show InChI InChI=1S/C24H32O2/c1-4-5-6-7-16-14-18-19-8-9-22(26)24(19,3)13-11-20(18)23(2)12-10-17(25)15-21(16)23/h10,12,14-15,18-20H,4-9,11,13H2,1-3H3/t18-,19-,20-,23+,24-/m0/s1
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 2.5n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50135969
PNG
(CHEMBL3752315)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(CCCCCC)C2=CC(=O)C=C[C@]12C |r,c:28,t:16,24|
Show InChI InChI=1S/C25H34O2/c1-4-5-6-7-8-17-15-19-20-9-10-23(27)25(20,3)14-12-21(19)24(2)13-11-18(26)16-22(17)24/h11,13,15-16,19-21H,4-10,12,14H2,1-3H3/t19-,20-,21-,24+,25-/m0/s1
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 2.5n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50135970
PNG
(CHEMBL3752341)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(CCCCCCC)C2=CC(=O)C=C[C@]12C |r,c:29,t:16,25|
Show InChI InChI=1S/C26H36O2/c1-4-5-6-7-8-9-18-16-20-21-10-11-24(28)26(21,3)15-13-22(20)25(2)14-12-19(27)17-23(18)25/h12,14,16-17,20-22H,4-11,13,15H2,1-3H3/t20-,21-,22-,25+,26-/m0/s1
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 2.5n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50135916
PNG
(CHEMBL3752165)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)C=C[C@]12C |r,c:23,t:16,19|
Show InChI InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,10-11,14-16H,4-5,7,9H2,1-3H3/t14-,15-,16-,19+,20-/m0/s1
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 2.5n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50421878
PNG
(CHEMBL2311178)
Show SMILES C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O |c:6,12,t:8|
Show InChI InChI=1S/C19H22O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,7,9,11,14-16H,5-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
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 2.5n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50135857
PNG
(CHEMBL3754285)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](CCCCCC)C2=CC(=O)CC[C@]12C |r,t:24|
Show InChI InChI=1S/C25H38O2/c1-4-5-6-7-8-17-15-19-20-9-10-23(27)25(20,3)14-12-21(19)24(2)13-11-18(26)16-22(17)24/h16-17,19-21H,4-15H2,1-3H3/t17-,19+,20+,21+,24-,25+/m1/s1
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 2.80n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50135858
PNG
(CHEMBL3754366)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](CCCCCCCC)C2=CC(=O)CC[C@]12C |r,t:26|
Show InChI InChI=1S/C27H42O2/c1-4-5-6-7-8-9-10-19-17-21-22-11-12-25(29)27(22,3)16-14-23(21)26(2)15-13-20(28)18-24(19)26/h18-19,21-23H,4-17H2,1-3H3/t19-,21+,22+,23+,26-,27+/m1/s1
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 2.80n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50135799
PNG
(CHEMBL3752650)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](CCCCC)C2=CC(=O)CC[C@]12C |r,t:23|
Show InChI InChI=1S/C24H36O2/c1-4-5-6-7-16-14-18-19-8-9-22(26)24(19,3)13-11-20(18)23(2)12-10-17(25)15-21(16)23/h15-16,18-20H,4-14H2,1-3H3/t16-,18+,19+,20+,23-,24+/m1/s1
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 2.80n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 9


(Homo sapiens (Human))		BDBM393520
PNG
(US9969687, Compound 183)
Show SMILES COc1ncccc1N1C(=O)c2c(C1=O)c(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)ccc2Cl
Show InChI InChI=1S/C24H22ClN3O5S/c1-24(2,3)14-7-9-15(10-8-14)34(31,32)27-17-12-11-16(25)19-20(17)23(30)28(22(19)29)18-6-5-13-26-21(18)33-4/h5-13,27H,1-4H3
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 3n/an/an/an/an/an/an/an/a



Norgine Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CCR9A receptor (unknown origin) overexpressed in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intrace...

J Med Chem 59: 3098-111 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01840
BindingDB Entry DOI: 10.7270/Q28918WJ
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50264124
PNG
(3-(4-(6-hydroxy-3-pentyl-2-phenylnaphthalen-1-ylox...)
Show SMILES CCCCCc1cc2cc(O)ccc2c(Oc2ccc(\C=C\C(O)=O)cc2)c1-c1ccccc1
Show InChI InChI=1S/C30H28O4/c1-2-3-5-10-23-19-24-20-25(31)14-17-27(24)30(29(23)22-8-6-4-7-9-22)34-26-15-11-21(12-16-26)13-18-28(32)33/h4,6-9,11-20,31H,2-3,5,10H2,1H3,(H,32,33)/b18-13+
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 3n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERbeta by scintillation proximity assay

Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 9


(Homo sapiens (Human))		BDBM393502
PNG
(US9969687, Compound 119)
Show SMILES COc1ccncc1N1C(=O)c2c(C1=O)c(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)ccc2Cl
Show InChI InChI=1S/C24H22ClN3O5S/c1-24(2,3)14-5-7-15(8-6-14)34(31,32)27-17-10-9-16(25)20-21(17)23(30)28(22(20)29)18-13-26-12-11-19(18)33-4/h5-13,27H,1-4H3
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 3n/an/an/an/an/an/an/an/a



Norgine Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CCR9 receptor in human MOLT4 cells assessed as inhibition of CCl25-mediated cell migration preincubated for 30 mins followed C...

J Med Chem 59: 3098-111 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01840
BindingDB Entry DOI: 10.7270/Q28918WJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 9


(Homo sapiens (Human))		BDBM393520
PNG
(US9969687, Compound 183)
Show SMILES COc1ncccc1N1C(=O)c2c(C1=O)c(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)ccc2Cl
Show InChI InChI=1S/C24H22ClN3O5S/c1-24(2,3)14-7-9-15(10-8-14)34(31,32)27-17-12-11-16(25)19-20(17)23(30)28(22(19)29)18-6-5-13-26-21(18)33-4/h5-13,27H,1-4H3
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 3n/an/an/an/an/an/an/an/a



Norgine Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CCR9 receptor in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubate...

J Med Chem 59: 3098-111 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01840
BindingDB Entry DOI: 10.7270/Q28918WJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 9


(Homo sapiens (Human))		BDBM393561
PNG
(US9969687, Compound 232)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)c2C(=O)N(C(=O)c12)c1ccsc1C#N
Show InChI InChI=1S/C23H18ClN3O4S2/c1-23(2,3)13-4-6-14(7-5-13)33(30,31)26-16-9-8-15(24)19-20(16)22(29)27(21(19)28)17-10-11-32-18(17)12-25/h4-11,26H,1-3H3
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 3n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
A calcium flux assay was used to determine the ability of the compounds to interfere with the binding between CCR9 and its chemokine ligand (TECK) in...

J Med Chem 52: 2652-5 (2009)


BindingDB Entry DOI: 10.7270/Q28W3GNH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 9


(Homo sapiens (Human))		BDBM393520
PNG
(US9969687, Compound 183)
Show SMILES COc1ncccc1N1C(=O)c2c(C1=O)c(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)ccc2Cl
Show InChI InChI=1S/C24H22ClN3O5S/c1-24(2,3)14-7-9-15(10-8-14)34(31,32)27-17-12-11-16(25)19-20(17)23(30)28(22(19)29)18-6-5-13-26-21(18)33-4/h5-13,27H,1-4H3
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 3n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
A calcium flux assay was used to determine the ability of the compounds to interfere with the binding between CCR9 and its chemokine ligand (TECK) in...

J Med Chem 52: 2652-5 (2009)


BindingDB Entry DOI: 10.7270/Q28W3GNH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 9


(Homo sapiens (Human))		BDBM393516
PNG
(US9969687, Compound 175)
Show SMILES Cc1ncccc1N1C(=O)c2c(C1=O)c(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)ccc2Cl
Show InChI InChI=1S/C24H22ClN3O4S/c1-14-19(6-5-13-26-14)28-22(29)20-17(25)11-12-18(21(20)23(28)30)27-33(31,32)16-9-7-15(8-10-16)24(2,3)4/h5-13,27H,1-4H3
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 3n/an/an/an/an/an/an/an/a



Norgine Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CCR9 receptor in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubate...

J Med Chem 59: 3098-111 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01840
BindingDB Entry DOI: 10.7270/Q28918WJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 9


(Homo sapiens (Human))		BDBM393572
PNG
(US9969687, Compound 244)
Show SMILES Cc1cnccc1N1C(=O)c2c(C1=O)c(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)ccc2Cl
Show InChI InChI=1S/C24H22ClN3O4S/c1-14-13-26-12-11-19(14)28-22(29)20-17(25)9-10-18(21(20)23(28)30)27-33(31,32)16-7-5-15(6-8-16)24(2,3)4/h5-13,27H,1-4H3
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 3n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
A calcium flux assay was used to determine the ability of the compounds to interfere with the binding between CCR9 and its chemokine ligand (TECK) in...

J Med Chem 52: 2652-5 (2009)


BindingDB Entry DOI: 10.7270/Q28W3GNH
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50135862
PNG
(CHEMBL3751881)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CCCC[C@]12C |r,t:19|
Show InChI InChI=1S/C20H30O/c1-13-12-14-16-7-8-18(21)20(16,3)11-9-17(14)19(2)10-5-4-6-15(13)19/h6,13-14,16-17H,4-5,7-12H2,1-3H3/t13-,14-,16-,17-,19-,20-/m0/s1
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 3.10n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50332824
PNG
((4S,8R,9S,10S,13S,14S)-4-hydroxy-10-(hydroxymethyl...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4[C@@H](O)CCC[C@]34CO)[C@@H]1CCC2=O |r,t:7|
Show InChI InChI=1S/C19H28O3/c1-18-10-8-14-12(13(18)6-7-17(18)22)4-5-15-16(21)3-2-9-19(14,15)11-20/h5,12-14,16,20-21H,2-4,6-11H2,1H3/t12-,13-,14-,16-,18-,19-/m0/s1
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 3.40n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50136073
PNG
(CHEMBL3752276)
Show SMILES [H][C@]1(CN1)[C@]12CCC(=O)C=C1CC[C@@]1([H])[C@]3([H])CCC(=O)[C@@]3(C)CC[C@]21[H] |r,c:10|
Show InChI InChI=1S/C20H27NO2/c1-19-8-7-16-14(15(19)4-5-18(19)23)3-2-12-10-13(22)6-9-20(12,16)17-11-21-17/h10,14-17,21H,2-9,11H2,1H3/t14-,15-,16-,17-,19-,20+/m0/s1
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 3.40n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50136076
PNG
(CHEMBL3752403)
Show SMILES [H][C@@]1(CN1)[C@]12CCC(=O)C=C1CC[C@@]1([H])[C@]3([H])CC[C@H](O)[C@@]3(C)CC[C@]21[H] |r,c:10|
Show InChI InChI=1S/C20H29NO2/c1-19-8-7-16-14(15(19)4-5-18(19)23)3-2-12-10-13(22)6-9-20(12,16)17-11-21-17/h10,14-18,21,23H,2-9,11H2,1H3/t14-,15-,16-,17+,18-,19-,20+/m0/s1
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 3.40n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50136075
PNG
(CHEMBL3754519)
Show SMILES [H][C@]1(CN1)[C@]12CCC(=O)C=C1CC[C@@]1([H])[C@]3([H])CC[C@H](O)[C@@]3(C)CC[C@]21[H] |r,c:10|
Show InChI InChI=1S/C20H29NO2/c1-19-8-7-16-14(15(19)4-5-18(19)23)3-2-12-10-13(22)6-9-20(12,16)17-11-21-17/h10,14-18,21,23H,2-9,11H2,1H3/t14-,15-,16-,17-,18-,19-,20+/m0/s1
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 3.40n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50136074
PNG
(CHEMBL3752897)
Show SMILES [H][C@@]1(CN1)[C@]12CCC(=O)C=C1CC[C@@]1([H])[C@]3([H])CCC(=O)[C@@]3(C)CC[C@]21[H] |r,c:10|
Show InChI InChI=1S/C20H27NO2/c1-19-8-7-16-14(15(19)4-5-18(19)23)3-2-12-10-13(22)6-9-20(12,16)17-11-21-17/h10,14-17,21H,2-9,11H2,1H3/t14-,15-,16-,17+,19-,20+/m0/s1
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 3.40n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 9


(Homo sapiens (Human))		BDBM50398334
PNG
(CHEMBL2178578)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)cc1C(=O)c1cc[n+]([O-])cc1
Show InChI InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3
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 3.70n/an/an/an/an/an/an/an/a



Norgine Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CCR9A receptor (unknown origin) overexpressed in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intrace...

J Med Chem 59: 3098-111 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01840
BindingDB Entry DOI: 10.7270/Q28918WJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
C-C chemokine receptor type 9


(Homo sapiens (Human))		BDBM393600
PNG
(US9969687, Compound 281)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)c2C(=O)N(C(=O)c12)c1ccc[nH]c1=O
Show InChI InChI=1S/C23H20ClN3O5S/c1-23(2,3)13-6-8-14(9-7-13)33(31,32)26-16-11-10-15(24)18-19(16)22(30)27(21(18)29)17-5-4-12-25-20(17)28/h4-12,26H,1-3H3,(H,25,28)
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US Patent
 4n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
A calcium flux assay was used to determine the ability of the compounds to interfere with the binding between CCR9 and its chemokine ligand (TECK) in...

J Med Chem 52: 2652-5 (2009)


BindingDB Entry DOI: 10.7270/Q28W3GNH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 9


(Homo sapiens (Human))		BDBM393530
PNG
(US9969687, Compound 194)
Show SMILES COc1c(ccc[n+]1[O-])N1C(=O)c2c(C1=O)c(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)ccc2Cl
Show InChI InChI=1S/C24H22ClN3O6S/c1-24(2,3)14-7-9-15(10-8-14)35(32,33)26-17-12-11-16(25)19-20(17)22(30)28(21(19)29)18-6-5-13-27(31)23(18)34-4/h5-13,26H,1-4H3
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 4n/an/an/an/an/an/an/an/a



Norgine Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CCR9 receptor in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubate...

J Med Chem 59: 3098-111 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01840
BindingDB Entry DOI: 10.7270/Q28918WJ
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50264122
PNG
(3-(4-(3-butyl-6-hydroxy-2-phenylnaphthalen-1-yloxy...)
Show SMILES CCCCc1cc2cc(O)ccc2c(Oc2ccc(\C=C\C(O)=O)cc2)c1-c1ccccc1
Show InChI InChI=1S/C29H26O4/c1-2-3-7-22-18-23-19-24(30)13-16-26(23)29(28(22)21-8-5-4-6-9-21)33-25-14-10-20(11-15-25)12-17-27(31)32/h4-6,8-19,30H,2-3,7H2,1H3,(H,31,32)/b17-12+
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 4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERbeta by scintillation proximity assay

Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50264122
PNG
(3-(4-(3-butyl-6-hydroxy-2-phenylnaphthalen-1-yloxy...)
Show SMILES CCCCc1cc2cc(O)ccc2c(Oc2ccc(\C=C\C(O)=O)cc2)c1-c1ccccc1
Show InChI InChI=1S/C29H26O4/c1-2-3-7-22-18-23-19-24(30)13-16-26(23)29(28(22)21-8-5-4-6-9-21)33-25-14-10-20(11-15-25)12-17-27(31)32/h4-6,8-19,30H,2-3,7H2,1H3,(H,31,32)/b17-12+
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 4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay

Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50136065
PNG
(CHEMBL3753629)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C\C(=C/C)C2=CC(=O)CC[C@]12C |r,t:20|
Show InChI InChI=1S/C21H28O2/c1-4-13-11-15-16-5-6-19(23)21(16,3)10-8-17(15)20(2)9-7-14(22)12-18(13)20/h4,12,15-17H,5-11H2,1-3H3/b13-4+/t15-,16-,17-,20+,21-/m0/s1
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 4.90n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins in presence of [1beta-3H]androstenedione

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 9


(Homo sapiens (Human))		BDBM393557
PNG
(US9969687, Compound 228)
Show SMILES Cc1cccc(n1)N1C(=O)c2c(C1=O)c(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)ccc2Cl
Show InChI InChI=1S/C24H22ClN3O4S/c1-14-6-5-7-19(26-14)28-22(29)20-17(25)12-13-18(21(20)23(28)30)27-33(31,32)16-10-8-15(9-11-16)24(2,3)4/h5-13,27H,1-4H3
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 5n/an/an/an/an/an/an/an/a



Norgine Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CCR9 receptor in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubate...

J Med Chem 59: 3098-111 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01840
BindingDB Entry DOI: 10.7270/Q28918WJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 9


(Homo sapiens (Human))		BDBM393553
PNG
(US9969687, Compound 224)
Show SMILES Cc1ccc(N2C(=O)c3c(C2=O)c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)ccc3Cl)c(C)n1
Show InChI InChI=1S/C25H24ClN3O4S/c1-14-6-13-20(15(2)27-14)29-23(30)21-18(26)11-12-19(22(21)24(29)31)28-34(32,33)17-9-7-16(8-10-17)25(3,4)5/h6-13,28H,1-5H3
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 5n/an/an/an/an/an/an/an/a



Norgine Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CCR9 receptor in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubate...

J Med Chem 59: 3098-111 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01840
BindingDB Entry DOI: 10.7270/Q28918WJ
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50136064
PNG
(CHEMBL3753920)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](C=C)C2=CC(=O)CC[C@]12C |r,t:20|
Show InChI InChI=1S/C21H28O2/c1-4-13-11-15-16-5-6-19(23)21(16,3)10-8-17(15)20(2)9-7-14(22)12-18(13)20/h4,12-13,15-17H,1,5-11H2,2-3H3/t13-,15+,16+,17+,20-,21+/m1/s1
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 5.10n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins in presence of [1beta-3H]androstenedione

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50135863
PNG
(CHEMBL3754711)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](C)C2=CCCC[C@]12C |r,t:19|
Show InChI InChI=1S/C20H30O/c1-13-12-14-16-7-8-18(21)20(16,3)11-9-17(14)19(2)10-5-4-6-15(13)19/h6,13-14,16-17H,4-5,7-12H2,1-3H3/t13-,14+,16+,17+,19+,20+/m1/s1
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 5.30n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD

Eur J Med Chem 105: 1-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.038
BindingDB Entry DOI: 10.7270/Q2W66NMZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 9


(Homo sapiens (Human))		BDBM393530
PNG
(US9969687, Compound 194)
Show SMILES COc1c(ccc[n+]1[O-])N1C(=O)c2c(C1=O)c(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)ccc2Cl
Show InChI InChI=1S/C24H22ClN3O6S/c1-24(2,3)14-7-9-15(10-8-14)35(32,33)26-17-12-11-16(25)19-20(17)22(30)28(21(19)29)18-6-5-13-27(31)23(18)34-4/h5-13,26H,1-4H3
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 6n/an/an/an/an/an/an/an/a



Norgine Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CCR9A receptor (unknown origin) overexpressed in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intrace...

J Med Chem 59: 3098-111 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01840
BindingDB Entry DOI: 10.7270/Q28918WJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 9


(Homo sapiens (Human))		BDBM393552
PNG
(US9969687, Compound 222)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)c2C(=O)N(C(=O)c12)c1ccccn1
Show InChI InChI=1S/C23H20ClN3O4S/c1-23(2,3)14-7-9-15(10-8-14)32(30,31)26-17-12-11-16(24)19-20(17)22(29)27(21(19)28)18-6-4-5-13-25-18/h4-13,26H,1-3H3
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 6n/an/an/an/an/an/an/an/a



Norgine Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CCR9 receptor in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubate...

J Med Chem 59: 3098-111 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01840
BindingDB Entry DOI: 10.7270/Q28918WJ
More data for this
Ligand-Target Pair
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