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Compile Data Set for Download or QSAR

Found 215 hits with Last Name = 'rosa' and Initial = 'rl'   
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))		BDBM50403370
PNG
(CHEMBL2052021 | CP-71362)
Show SMILES CC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C51H76N8O9/c1-33(2)25-37(45(61)55-39(23-15-16-24-52)46(62)58-43(49(65)66)28-36-21-13-8-14-22-36)29-44(60)40(26-34-17-9-6-10-18-34)56-48(64)42(30-38-31-53-32-54-38)57-47(63)41(27-35-19-11-7-12-20-35)59-50(67)68-51(3,4)5/h7-8,11-14,19-22,31-34,37,39-44,60H,6,9-10,15-18,23-30,52H2,1-5H3,(H,53,54)(H,55,61)(H,56,64)(H,57,63)(H,58,62)(H,59,67)(H,65,66)/t37-,39+,40+,41+,42+,43+,44+/m1/s1
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n/an/a 0.0300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against dog plasma renin

Bioorg Med Chem Lett 4: 589-592 (1994)


Article DOI: 10.1016/S0960-894X(01)80160-8
BindingDB Entry DOI: 10.7270/Q2KD1XVS
More data for this
Ligand-Target Pair
Estrogen receptor beta


(RAT-Rattus norvegicus)		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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n/an/a 0.354n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of estradiol binding to estrogen receptor

J Med Chem 41: 2928-31 (1998)


Article DOI: 10.1021/jm980048b
BindingDB Entry DOI: 10.7270/Q20C4ZGS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50146201
PNG
(6-Phenyl-5-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-5...)
Show SMILES Oc1ccc2C(C(CCc2c1)c1ccccc1)c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit [3H]-estradiol binding to human estrogen receptor alpha expressed in 293T cells

Bioorg Med Chem Lett 14: 2729-33 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.077
BindingDB Entry DOI: 10.7270/Q2J67GBK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50146201
PNG
(6-Phenyl-5-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-5...)
Show SMILES Oc1ccc2C(C(CCc2c1)c1ccccc1)c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2
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n/an/a 1.20n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit [3H]-estradiol binding to human estrogen receptor beta expressed in 293T cells

Bioorg Med Chem Lett 14: 2729-33 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.077
BindingDB Entry DOI: 10.7270/Q2J67GBK
More data for this
Ligand-Target Pair
Estrogen receptor beta


(RAT-Rattus norvegicus)		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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n/an/a 1.90n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of estradiol binding to estrogen receptor

J Med Chem 41: 2928-31 (1998)


Article DOI: 10.1021/jm980048b
BindingDB Entry DOI: 10.7270/Q20C4ZGS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Rattus norvegicus)		BDBM50403370
PNG
(CHEMBL2052021 | CP-71362)
Show SMILES CC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C51H76N8O9/c1-33(2)25-37(45(61)55-39(23-15-16-24-52)46(62)58-43(49(65)66)28-36-21-13-8-14-22-36)29-44(60)40(26-34-17-9-6-10-18-34)56-48(64)42(30-38-31-53-32-54-38)57-47(63)41(27-35-19-11-7-12-20-35)59-50(67)68-51(3,4)5/h7-8,11-14,19-22,31-34,37,39-44,60H,6,9-10,15-18,23-30,52H2,1-5H3,(H,53,54)(H,55,61)(H,56,64)(H,57,63)(H,58,62)(H,59,67)(H,65,66)/t37-,39+,40+,41+,42+,43+,44+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against Rat plasma renin

Bioorg Med Chem Lett 4: 589-592 (1994)


Article DOI: 10.1016/S0960-894X(01)80160-8
BindingDB Entry DOI: 10.7270/Q2KD1XVS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50126018
PNG
(2-(3-chloro-4-(3-(7-propyl-3-(trifluoromethyl)benz...)
Show SMILES CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PPAR delta

Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50184263
PNG
(2-(3-chloro-4-(3-(7-propyl-3-(trifluoromethyl)benz...)
Show SMILES CCCc1c(OCCCOc2ccc(CC(O)=O)cc2Cl)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3NO5/c1-2-4-14-17(8-6-15-20(14)32-27-21(15)22(24,25)26)30-9-3-10-31-18-7-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PPAR delta

Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50146206
PNG
(2-Benzyl-1-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-1...)
Show SMILES Oc1ccc2C(N(Cc3ccccc3)CCc2c1)c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C28H32N2O2/c31-25-10-13-27-24(20-25)14-17-30(21-22-6-2-1-3-7-22)28(27)23-8-11-26(12-9-23)32-19-18-29-15-4-5-16-29/h1-3,6-13,20,28,31H,4-5,14-19,21H2
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n/an/a 4.70n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit [3H]-estradiol binding to human estrogen receptor alpha expressed in 293T cells

Bioorg Med Chem Lett 14: 2729-33 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.077
BindingDB Entry DOI: 10.7270/Q2J67GBK
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50146200
PNG
((E)-3-[4-(6-Hydroxy-1-phenyl-3,4-dihydro-1H-isoqui...)
Show SMILES Oc1ccc2C(N(CCc2c1)c1ccc(\C=C\C(=O)N2CCOCC2)cc1)c1ccccc1
Show InChI InChI=1S/C28H28N2O3/c31-25-11-12-26-23(20-25)14-15-30(28(26)22-4-2-1-3-5-22)24-9-6-21(7-10-24)8-13-27(32)29-16-18-33-19-17-29/h1-13,20,28,31H,14-19H2/b13-8+
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n/an/a 4.80n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit [3H]-estradiol binding to human estrogen receptor beta expressed in 293T cells

Bioorg Med Chem Lett 14: 2729-33 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.077
BindingDB Entry DOI: 10.7270/Q2J67GBK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50146223
PNG
(2-Benzenesulfonyl-1-[4-(2-pyrrolidin-1-yl-ethoxy)-...)
Show SMILES Oc1ccc2C(N(CCc2c1)S(=O)(=O)c1ccccc1)c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C27H30N2O4S/c30-23-10-13-26-22(20-23)14-17-29(34(31,32)25-6-2-1-3-7-25)27(26)21-8-11-24(12-9-21)33-19-18-28-15-4-5-16-28/h1-3,6-13,20,27,30H,4-5,14-19H2
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n/an/a 5.20n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit [3H]-estradiol binding to human estrogen receptor alpha expressed in 293T cells

Bioorg Med Chem Lett 14: 2729-33 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.077
BindingDB Entry DOI: 10.7270/Q2J67GBK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50146216
PNG
(2-(Naphthalene-1-sulfonyl)-1-[4-(2-pyrrolidin-1-yl...)
Show SMILES Oc1ccc2C(N(CCc2c1)S(=O)(=O)c1cccc2ccccc12)c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C31H32N2O4S/c34-26-12-15-29-25(22-26)16-19-33(38(35,36)30-9-5-7-23-6-1-2-8-28(23)30)31(29)24-10-13-27(14-11-24)37-21-20-32-17-3-4-18-32/h1-2,5-15,22,31,34H,3-4,16-21H2
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n/an/a 5.60n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit [3H]-estradiol binding to human estrogen receptor alpha expressed in 293T cells

Bioorg Med Chem Lett 14: 2729-33 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.077
BindingDB Entry DOI: 10.7270/Q2J67GBK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50146200
PNG
((E)-3-[4-(6-Hydroxy-1-phenyl-3,4-dihydro-1H-isoqui...)
Show SMILES Oc1ccc2C(N(CCc2c1)c1ccc(\C=C\C(=O)N2CCOCC2)cc1)c1ccccc1
Show InChI InChI=1S/C28H28N2O3/c31-25-11-12-26-23(20-25)14-15-30(28(26)22-4-2-1-3-5-22)24-9-6-21(7-10-24)8-13-27(32)29-16-18-33-19-17-29/h1-13,20,28,31H,14-19H2/b13-8+
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n/an/a 5.90n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit [3H]-estradiol binding to human estrogen receptor alpha expressed in 293T cells

Bioorg Med Chem Lett 14: 2729-33 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.077
BindingDB Entry DOI: 10.7270/Q2J67GBK
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50184249
PNG
(3-(1-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxa...)
Show SMILES CCCc1c(OCCCn2ccc3cc(CCC(O)=O)ccc23)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C25H25F3N2O4/c1-2-4-18-21(9-7-19-23(18)34-29-24(19)25(26,27)28)33-14-3-12-30-13-11-17-15-16(5-8-20(17)30)6-10-22(31)32/h5,7-9,11,13,15H,2-4,6,10,12,14H2,1H3,(H,31,32)
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n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LXR beta

Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50146222
PNG
(1-Benzyl-2-phenyl-1,2,3,4-tetrahydro-isoquinolin-6...)
Show SMILES Oc1ccc2C(Cc3ccccc3)N(CCc2c1)c1ccccc1
Show InChI InChI=1S/C22H21NO/c24-20-11-12-21-18(16-20)13-14-23(19-9-5-2-6-10-19)22(21)15-17-7-3-1-4-8-17/h1-12,16,22,24H,13-15H2
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n/an/a 6.70n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit [3H]-estradiol binding to human estrogen receptor alpha expressed in 293T cells

Bioorg Med Chem Lett 14: 2729-33 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.077
BindingDB Entry DOI: 10.7270/Q2J67GBK
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50184261
PNG
(2-(4-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxa...)
Show SMILES CCCc1c(OCCCOc2ccc(CC(O)=O)cc2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H22F3NO5/c1-2-4-16-18(10-9-17-20(16)31-26-21(17)22(23,24)25)30-12-3-11-29-15-7-5-14(6-8-15)13-19(27)28/h5-10H,2-4,11-13H2,1H3,(H,27,28)
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PPAR delta

Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50146199
PNG
((E)-3-[4-(6-Hydroxy-1-phenyl-3,4-dihydro-1H-isoqui...)
Show SMILES CN(C)C(=O)\C=C\c1ccc(cc1)N1CCc2cc(O)ccc2C1c1ccccc1
Show InChI InChI=1S/C26H26N2O2/c1-27(2)25(30)15-10-19-8-11-22(12-9-19)28-17-16-21-18-23(29)13-14-24(21)26(28)20-6-4-3-5-7-20/h3-15,18,26,29H,16-17H2,1-2H3/b15-10+
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n/an/a 8n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit [3H]-estradiol binding to human estrogen receptor alpha expressed in 293T cells

Bioorg Med Chem Lett 14: 2729-33 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.077
BindingDB Entry DOI: 10.7270/Q2J67GBK
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50146199
PNG
((E)-3-[4-(6-Hydroxy-1-phenyl-3,4-dihydro-1H-isoqui...)
Show SMILES CN(C)C(=O)\C=C\c1ccc(cc1)N1CCc2cc(O)ccc2C1c1ccccc1
Show InChI InChI=1S/C26H26N2O2/c1-27(2)25(30)15-10-19-8-11-22(12-9-19)28-17-16-21-18-23(29)13-14-24(21)26(28)20-6-4-3-5-7-20/h3-15,18,26,29H,16-17H2,1-2H3/b15-10+
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n/an/a 8.70n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit [3H]-estradiol binding to human estrogen receptor beta expressed in 293T cells

Bioorg Med Chem Lett 14: 2729-33 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.077
BindingDB Entry DOI: 10.7270/Q2J67GBK
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50146220
PNG
(2,2,2-Trifluoro-1-[(R)-6-hydroxy-1-(4-hydroxy-phen...)
Show SMILES Oc1ccc(cc1)[C@H]1N(CCc2cc(O)ccc12)C(=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3NO3/c18-17(19,20)16(24)21-8-7-11-9-13(23)5-6-14(11)15(21)10-1-3-12(22)4-2-10/h1-6,9,15,22-23H,7-8H2/t15-/m1/s1
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n/an/a 8.90n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit [3H]-estradiol binding to human estrogen receptor beta expressed in 293T cells

Bioorg Med Chem Lett 14: 2729-33 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.077
BindingDB Entry DOI: 10.7270/Q2J67GBK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50146205
PNG
(2-Benzo[1,3]dioxol-5-ylmethyl-1-[4-(2-pyrrolidin-1...)
Show SMILES Oc1ccc2C(N(Cc3ccc4OCOc4c3)CCc2c1)c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C29H32N2O4/c32-24-6-9-26-23(18-24)11-14-31(19-21-3-10-27-28(17-21)35-20-34-27)29(26)22-4-7-25(8-5-22)33-16-15-30-12-1-2-13-30/h3-10,17-18,29,32H,1-2,11-16,19-20H2
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n/an/a 9.20n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit [3H]-estradiol binding to human estrogen receptor alpha expressed in 293T cells

Bioorg Med Chem Lett 14: 2729-33 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.077
BindingDB Entry DOI: 10.7270/Q2J67GBK
More data for this
Ligand-Target Pair
Estrogen receptor beta


(RAT-Rattus norvegicus)		BDBM50471710
PNG
(CHEMBL317748)
Show SMILES [H][C@@]1(CCc2cc(O)ccc2[C@]1([H])c1ccc(OCCN2CCCC2)cc1)c1ccccc1
Show InChI InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28-/m1/s1
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n/an/a 9.80n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of estradiol binding to estrogen receptor

J Med Chem 41: 2928-31 (1998)


Article DOI: 10.1021/jm980048b
BindingDB Entry DOI: 10.7270/Q20C4ZGS
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50184259
PNG
(2-(2-chloro-4-(methyl(3-(7-propyl-3-(trifluorometh...)
Show SMILES CCCc1c(OCCCN(C)c2ccc(CC(O)=O)c(Cl)c2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C23H24ClF3N2O4/c1-3-5-16-19(9-8-17-21(16)33-28-22(17)23(25,26)27)32-11-4-10-29(2)15-7-6-14(12-20(30)31)18(24)13-15/h6-9,13H,3-5,10-12H2,1-2H3,(H,30,31)
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LXR beta

Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Estrogen receptor beta


(RAT-Rattus norvegicus)		BDBM50471711
PNG
(CHEMBL98892)
Show SMILES Oc1ccc2C=C(C(Oc2c1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1 |c:5|
Show InChI InChI=1S/C27H27NO3/c29-23-11-8-22-18-25(20-6-2-1-3-7-20)27(31-26(22)19-23)21-9-12-24(13-10-21)30-17-16-28-14-4-5-15-28/h1-3,6-13,18-19,27,29H,4-5,14-17H2
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n/an/a 11n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of estradiol binding to estrogen receptor

J Med Chem 41: 2928-31 (1998)


Article DOI: 10.1021/jm980048b
BindingDB Entry DOI: 10.7270/Q20C4ZGS
More data for this
Ligand-Target Pair
Estrogen receptor beta


(RAT-Rattus norvegicus)		BDBM20606
PNG
((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phe...)
Show SMILES Oc1ccc2[C@H]([C@H](CCc2c1)c1ccccc1)c1ccc(OCCN2CCCC2)cc1 |r|
Show InChI InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of estradiol binding to estrogen receptor

J Med Chem 41: 2928-31 (1998)


Article DOI: 10.1021/jm980048b
BindingDB Entry DOI: 10.7270/Q20C4ZGS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50146207
PNG
(4-(4-Hydroxy-phenyl)-2-(naphthalene-1-sulfonyl)-1,...)
Show SMILES Oc1ccc(cc1)C1CN(Cc2cc(O)ccc12)S(=O)(=O)c1cccc2ccccc12
Show InChI InChI=1S/C25H21NO4S/c27-20-10-8-18(9-11-20)24-16-26(15-19-14-21(28)12-13-22(19)24)31(29,30)25-7-3-5-17-4-1-2-6-23(17)25/h1-14,24,27-28H,15-16H2
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n/an/a 11n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit [3H]-estradiol binding to human estrogen receptor beta expressed in 293T cells

Bioorg Med Chem Lett 14: 2729-33 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.077
BindingDB Entry DOI: 10.7270/Q2J67GBK
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50146211
PNG
(2,2,2-Trifluoro-1-[7-hydroxy-4-(4-hydroxy-phenyl)-...)
Show SMILES Oc1ccc(cc1)C1CN(Cc2cc(O)ccc12)C(=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3NO3/c18-17(19,20)16(24)21-8-11-7-13(23)5-6-14(11)15(9-21)10-1-3-12(22)4-2-10/h1-7,15,22-23H,8-9H2
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n/an/a 11n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit [3H]-estradiol binding to human estrogen receptor beta expressed in 293T cells

Bioorg Med Chem Lett 14: 2729-33 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.077
BindingDB Entry DOI: 10.7270/Q2J67GBK
More data for this
Ligand-Target Pair
Estrogen receptor beta


(RAT-Rattus norvegicus)		BDBM20606
PNG
((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phe...)
Show SMILES Oc1ccc2[C@H]([C@H](CCc2c1)c1ccccc1)c1ccc(OCCN2CCCC2)cc1 |r|
Show InChI InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of estradiol binding to estrogen receptor

J Med Chem 41: 2928-31 (1998)


Article DOI: 10.1021/jm980048b
BindingDB Entry DOI: 10.7270/Q20C4ZGS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM20585
PNG
(2-phenyl-1-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-1...)
Show SMILES Oc1ccc2C(N(CCc2c1)c1ccccc1)c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C27H30N2O2/c30-24-10-13-26-22(20-24)14-17-29(23-6-2-1-3-7-23)27(26)21-8-11-25(12-9-21)31-19-18-28-15-4-5-16-28/h1-3,6-13,20,27,30H,4-5,14-19H2
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n/an/a 12n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit [3H]-estradiol binding to human estrogen receptor alpha expressed in 293T cells

Bioorg Med Chem Lett 14: 2729-33 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.077
BindingDB Entry DOI: 10.7270/Q2J67GBK
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50184259
PNG
(2-(2-chloro-4-(methyl(3-(7-propyl-3-(trifluorometh...)
Show SMILES CCCc1c(OCCCN(C)c2ccc(CC(O)=O)c(Cl)c2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C23H24ClF3N2O4/c1-3-5-16-19(9-8-17-21(16)33-28-22(17)23(25,26)27)32-11-4-10-29(2)15-7-6-14(12-20(30)31)18(24)13-15/h6-9,13H,3-5,10-12H2,1-2H3,(H,30,31)
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at LXR alpha as beta-lactamase transactivation in CHO cells

Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50146198
PNG
(2-Benzyl-4-(4-hydroxy-phenyl)-1,2,3,4-tetrahydro-i...)
Show SMILES Oc1ccc(cc1)C1CN(Cc2ccccc2)Cc2cc(O)ccc12
Show InChI InChI=1S/C22H21NO2/c24-19-8-6-17(7-9-19)22-15-23(13-16-4-2-1-3-5-16)14-18-12-20(25)10-11-21(18)22/h1-12,22,24-25H,13-15H2
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n/an/a 13n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit [3H]-estradiol binding to human estrogen receptor beta expressed in 293T cells

Bioorg Med Chem Lett 14: 2729-33 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.077
BindingDB Entry DOI: 10.7270/Q2J67GBK
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50184257
PNG
(2-(2-oxo-1-(3-(7-propyl-3-(trifluoromethyl)benzo[d...)
Show SMILES CCCc1c(OCCCN2C(=O)Cc3cc(CC(O)=O)ccc23)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C24H23F3N2O5/c1-2-4-16-19(8-6-17-22(16)34-28-23(17)24(25,26)27)33-10-3-9-29-18-7-5-14(12-21(31)32)11-15(18)13-20(29)30/h5-8,11H,2-4,9-10,12-13H2,1H3,(H,31,32)
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LXR beta

Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50184255
PNG
(2-(1-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxa...)
Show SMILES CCCc1c(OCCCn2ccc3cc(CC(O)=O)ccc23)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C24H23F3N2O4/c1-2-4-17-20(8-6-18-22(17)33-28-23(18)24(25,26)27)32-12-3-10-29-11-9-16-13-15(14-21(30)31)5-7-19(16)29/h5-9,11,13H,2-4,10,12,14H2,1H3,(H,30,31)
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LXR beta

Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50184274
PNG
(2-(4-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxa...)
Show SMILES CCCc1c(OCCCNc2ccc(CC(O)=O)cc2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H23F3N2O4/c1-2-4-16-18(10-9-17-20(16)31-27-21(17)22(23,24)25)30-12-3-11-26-15-7-5-14(6-8-15)13-19(28)29/h5-10,26H,2-4,11-13H2,1H3,(H,28,29)
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PPAR alpha

Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50184255
PNG
(2-(1-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxa...)
Show SMILES CCCc1c(OCCCn2ccc3cc(CC(O)=O)ccc23)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C24H23F3N2O4/c1-2-4-17-20(8-6-18-22(17)33-28-23(18)24(25,26)27)32-12-3-10-29-11-9-16-13-15(14-21(30)31)5-7-19(16)29/h5-9,11,13H,2-4,10,12,14H2,1H3,(H,30,31)
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at LXR alpha as beta-lactamase transactivation in CHO cells

Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50184254
PNG
(2-(4-(methyl(3-(7-propyl-3-(trifluoromethyl)benzo[...)
Show SMILES CCCc1c(OCCCN(C)c2ccc(CC(O)=O)cc2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C23H25F3N2O4/c1-3-5-17-19(11-10-18-21(17)32-27-22(18)23(24,25)26)31-13-4-12-28(2)16-8-6-15(7-9-16)14-20(29)30/h6-11H,3-5,12-14H2,1-2H3,(H,29,30)
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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at LXR alpha as beta-lactamase transactivation in CHO cells

Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50184249
PNG
(3-(1-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxa...)
Show SMILES CCCc1c(OCCCn2ccc3cc(CCC(O)=O)ccc23)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C25H25F3N2O4/c1-2-4-18-21(9-7-19-23(18)34-29-24(19)25(26,27)28)33-14-3-12-30-13-11-17-15-16(5-8-20(17)30)6-10-22(31)32/h5,7-9,11,13,15H,2-4,6,10,12,14H2,1H3,(H,31,32)
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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at LXR alpha as beta-lactamase transactivation in CHO cells

Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50184250
PNG
(2-(4-(methyl(3-(7-propyl-3-(trifluoromethyl)benzo[...)
Show SMILES CCCc1c(OCCCN(C)c2ccc(CC(O)=O)c(c2)C(F)(F)F)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C24H24F6N2O4/c1-3-5-16-19(9-8-17-21(16)36-31-22(17)24(28,29)30)35-11-4-10-32(2)15-7-6-14(12-20(33)34)18(13-15)23(25,26)27/h6-9,13H,3-5,10-12H2,1-2H3,(H,33,34)
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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LXR beta

Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50184261
PNG
(2-(4-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxa...)
Show SMILES CCCc1c(OCCCOc2ccc(CC(O)=O)cc2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C22H22F3NO5/c1-2-4-16-18(10-9-17-20(16)31-26-21(17)22(23,24)25)30-12-3-11-29-15-7-5-14(6-8-15)13-19(27)28/h5-10H,2-4,11-13H2,1H3,(H,27,28)
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PPAR alpha

Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50146223
PNG
(2-Benzenesulfonyl-1-[4-(2-pyrrolidin-1-yl-ethoxy)-...)
Show SMILES Oc1ccc2C(N(CCc2c1)S(=O)(=O)c1ccccc1)c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C27H30N2O4S/c30-23-10-13-26-22(20-23)14-17-29(34(31,32)25-6-2-1-3-7-25)27(26)21-8-11-24(12-9-21)33-19-18-28-15-4-5-16-28/h1-3,6-13,20,27,30H,4-5,14-19H2
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n/an/a 19n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit [3H]-estradiol binding to human estrogen receptor beta expressed in 293T cells

Bioorg Med Chem Lett 14: 2729-33 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.077
BindingDB Entry DOI: 10.7270/Q2J67GBK
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50184257
PNG
(2-(2-oxo-1-(3-(7-propyl-3-(trifluoromethyl)benzo[d...)
Show SMILES CCCc1c(OCCCN2C(=O)Cc3cc(CC(O)=O)ccc23)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C24H23F3N2O5/c1-2-4-16-19(8-6-17-22(16)34-28-23(17)24(25,26)27)33-10-3-9-29-18-7-5-14(12-21(31)32)11-15(18)13-20(29)30/h5-8,11H,2-4,9-10,12-13H2,1H3,(H,31,32)
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at LXR alpha as beta-lactamase transactivation in CHO cells

Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50403370
PNG
(CHEMBL2052021 | CP-71362)
Show SMILES CC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C51H76N8O9/c1-33(2)25-37(45(61)55-39(23-15-16-24-52)46(62)58-43(49(65)66)28-36-21-13-8-14-22-36)29-44(60)40(26-34-17-9-6-10-18-34)56-48(64)42(30-38-31-53-32-54-38)57-47(63)41(27-35-19-11-7-12-20-35)59-50(67)68-51(3,4)5/h7-8,11-14,19-22,31-34,37,39-44,60H,6,9-10,15-18,23-30,52H2,1-5H3,(H,53,54)(H,55,61)(H,56,64)(H,57,63)(H,58,62)(H,59,67)(H,65,66)/t37-,39+,40+,41+,42+,43+,44+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against human plasma renin

Bioorg Med Chem Lett 4: 589-592 (1994)


Article DOI: 10.1016/S0960-894X(01)80160-8
BindingDB Entry DOI: 10.7270/Q2KD1XVS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50146198
PNG
(2-Benzyl-4-(4-hydroxy-phenyl)-1,2,3,4-tetrahydro-i...)
Show SMILES Oc1ccc(cc1)C1CN(Cc2ccccc2)Cc2cc(O)ccc12
Show InChI InChI=1S/C22H21NO2/c24-19-8-6-17(7-9-19)22-15-23(13-16-4-2-1-3-5-16)14-18-12-20(25)10-11-21(18)22/h1-12,22,24-25H,13-15H2
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n/an/a 20n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit [3H]-estradiol binding to human estrogen receptor alpha expressed in 293T cells

Bioorg Med Chem Lett 14: 2729-33 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.077
BindingDB Entry DOI: 10.7270/Q2J67GBK
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50146216
PNG
(2-(Naphthalene-1-sulfonyl)-1-[4-(2-pyrrolidin-1-yl...)
Show SMILES Oc1ccc2C(N(CCc2c1)S(=O)(=O)c1cccc2ccccc12)c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C31H32N2O4S/c34-26-12-15-29-25(22-26)16-19-33(38(35,36)30-9-5-7-23-6-1-2-8-28(23)30)31(29)24-10-13-27(14-11-24)37-21-20-32-17-3-4-18-32/h1-2,5-15,22,31,34H,3-4,16-21H2
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n/an/a 21n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit [3H]-estradiol binding to human estrogen receptor beta expressed in 293T cells

Bioorg Med Chem Lett 14: 2729-33 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.077
BindingDB Entry DOI: 10.7270/Q2J67GBK
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM20585
PNG
(2-phenyl-1-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-1...)
Show SMILES Oc1ccc2C(N(CCc2c1)c1ccccc1)c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C27H30N2O2/c30-24-10-13-26-22(20-24)14-17-29(23-6-2-1-3-7-23)27(26)21-8-11-25(12-9-21)31-19-18-28-15-4-5-16-28/h1-3,6-13,20,27,30H,4-5,14-19H2
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n/an/a 22n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit [3H]-estradiol binding to human estrogen receptor beta expressed in 293T cells

Bioorg Med Chem Lett 14: 2729-33 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.077
BindingDB Entry DOI: 10.7270/Q2J67GBK
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50146204
PNG
(1-[1-(4-Bromo-phenyl)-6-hydroxy-3,4-dihydro-1H-iso...)
Show SMILES Oc1ccc2C(N(CCc2c1)C(=O)C(F)(F)F)c1ccc(Br)cc1
Show InChI InChI=1S/C17H13BrF3NO2/c18-12-3-1-10(2-4-12)15-14-6-5-13(23)9-11(14)7-8-22(15)16(24)17(19,20)21/h1-6,9,15,23H,7-8H2
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n/an/a 22n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit [3H]-estradiol binding to human estrogen receptor beta expressed in 293T cells

Bioorg Med Chem Lett 14: 2729-33 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.077
BindingDB Entry DOI: 10.7270/Q2J67GBK
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50184248
PNG
(2-(1-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxa...)
Show SMILES CCCc1c(OCCCn2ncc3cc(CC(O)=O)ccc23)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C23H22F3N3O4/c1-2-4-16-19(8-6-17-21(16)33-28-22(17)23(24,25)26)32-10-3-9-29-18-7-5-14(12-20(30)31)11-15(18)13-27-29/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,30,31)
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n/an/a 24n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PPAR delta

Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50146208
PNG
(1-[4-(2-Pyrrolidin-1-yl-ethoxy)-phenyl]-2-(toluene...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C28H32N2O4S/c1-21-4-11-26(12-5-21)35(32,33)30-17-14-23-20-24(31)8-13-27(23)28(30)22-6-9-25(10-7-22)34-19-18-29-15-2-3-16-29/h4-13,20,28,31H,2-3,14-19H2,1H3
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n/an/a 25n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit [3H]-estradiol binding to human estrogen receptor alpha expressed in 293T cells

Bioorg Med Chem Lett 14: 2729-33 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.077
BindingDB Entry DOI: 10.7270/Q2J67GBK
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50184254
PNG
(2-(4-(methyl(3-(7-propyl-3-(trifluoromethyl)benzo[...)
Show SMILES CCCc1c(OCCCN(C)c2ccc(CC(O)=O)cc2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C23H25F3N2O4/c1-3-5-17-19(11-10-18-21(17)32-27-22(18)23(24,25)26)31-13-4-12-28(2)16-8-6-15(7-9-16)14-20(29)30/h6-11H,3-5,12-14H2,1-2H3,(H,29,30)
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n/an/a 25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LXR beta

Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50184256
PNG
(2-(2-methyl-4-(methyl(3-(7-propyl-3-(trifluorometh...)
Show SMILES CCCc1c(OCCCN(C)c2ccc(CC(O)=O)c(C)c2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C24H27F3N2O4/c1-4-6-18-20(10-9-19-22(18)33-28-23(19)24(25,26)27)32-12-5-11-29(3)17-8-7-16(14-21(30)31)15(2)13-17/h7-10,13H,4-6,11-12,14H2,1-3H3,(H,30,31)
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n/an/a 26n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LXR beta

Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50146221
PNG
(2-Phenyl-1-thiophen-2-yl-1,2,3,4-tetrahydro-isoqui...)
Show SMILES Oc1ccc2C(N(CCc2c1)c1ccccc1)c1cccs1
Show InChI InChI=1S/C19H17NOS/c21-16-8-9-17-14(13-16)10-11-20(15-5-2-1-3-6-15)19(17)18-7-4-12-22-18/h1-9,12-13,19,21H,10-11H2
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n/an/a 26n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit [3H]-estradiol binding to human estrogen receptor beta expressed in 293T cells

Bioorg Med Chem Lett 14: 2729-33 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.077
BindingDB Entry DOI: 10.7270/Q2J67GBK
More data for this
Ligand-Target Pair
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