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Compile Data Set for Download or QSAR

Found 37 hits with Last Name = 'arterburn' and Initial = 'jb'   
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
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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0.300n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center

Curated by ChEMBL


Assay Description
Displacement of E2-Alexa633 from GFP-tagged ERalpha expressed in COS7 cells by FACS


Nat Chem Biol 2: 207-12 (2006)


Article DOI: 10.1038/nchembio775
BindingDB Entry DOI: 10.7270/Q2ZK5GV2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Mus musculus)
BDBM50303804
PNG
((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl)-3...)
Show SMILES Brc1cc2OCOc2cc1[C@@H]1Nc2ccccc2[C@@H]2C=CC[C@H]12 |r,c:22|
Show InChI InChI=1S/C19H16BrNO2/c20-15-9-18-17(22-10-23-18)8-14(15)19-13-6-3-5-11(13)12-4-1-2-7-16(12)21-19/h1-5,7-9,11,13,19,21H,6,10H2/t11-,13-,19+/m0/s1
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0.300n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta receptor in mouse COS7 cells by competitive binding assay


Nat Chem Biol 5: 421-7 (2009)


Article DOI: 10.1038/nchembio.168
BindingDB Entry DOI: 10.7270/Q2RB74TZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Mus musculus)
BDBM50303803
PNG
(1-((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl...)
Show SMILES CC(=O)c1ccc2N[C@H]([C@H]3CC=C[C@H]3c2c1)c1cc2OCOc2cc1Br |r,c:11|
Show InChI InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha receptor in mouse COS7 cells by competitive binding assay


Nat Chem Biol 5: 421-7 (2009)


Article DOI: 10.1038/nchembio.168
BindingDB Entry DOI: 10.7270/Q2RB74TZ
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(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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0.380n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center

Curated by ChEMBL


Assay Description
Displacement of E2-Alexa633 from GFP-tagged ERbeta expressed in COS7 cells by FACS


Nat Chem Biol 2: 207-12 (2006)


Article DOI: 10.1038/nchembio775
BindingDB Entry DOI: 10.7270/Q2ZK5GV2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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0.650n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center



Assay Description
Competitive binding of estrogen to GPR30 and ER alpha were conducted using COS-7 cells transfected with GPR30-GFP or ER alpha-GFP and fluorescent est...


ACS Chem Biol 2: 536-44 (2007)


Article DOI: 10.1021/cb700072n
BindingDB Entry DOI: 10.7270/Q2V69GXR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM36492
PNG
(E2-NMe3+)
Show SMILES C[C@]12CCC3C(CCc4cc(O)ccc34)C1CC[C@@]2(O)C#Cc1ccc(cc1)[N+](C)(C)C |r|
Show InChI InChI=1S/C29H35NO2/c1-28-16-14-25-24-12-10-23(31)19-21(24)7-11-26(25)27(28)15-18-29(28,32)17-13-20-5-8-22(9-6-20)30(2,3)4/h5-6,8-10,12,19,25-27,32H,7,11,14-16,18H2,1-4H3/p+1/t25?,26?,27?,28-,29-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center



Assay Description
Competitive binding of estrogen to GPR30 and ER alpha were conducted using COS-7 cells transfected with GPR30-GFP or ER alpha-GFP and fluorescent est...


ACS Chem Biol 2: 536-44 (2007)


Article DOI: 10.1021/cb700072n
BindingDB Entry DOI: 10.7270/Q2V69GXR
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM36491
PNG
(E2-COO-)
Show SMILES C[C@]12CCC3C(CCc4cc(O)ccc34)C1CC[C@@]2(O)C#Cc1cccc(c1)C([O-])=O |r|
Show InChI InChI=1S/C27H28O4/c1-26-12-10-22-21-8-6-20(28)16-18(21)5-7-23(22)24(26)11-14-27(26,31)13-9-17-3-2-4-19(15-17)25(29)30/h2-4,6,8,15-16,22-24,28,31H,5,7,10-12,14H2,1H3,(H,29,30)/p-1/t22?,23?,24?,26-,27-/m0/s1
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2n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center



Assay Description
Competitive binding of estrogen to GPR30 and ER alpha were conducted using COS-7 cells transfected with GPR30-GFP or ER alpha-GFP and fluorescent est...


ACS Chem Biol 2: 536-44 (2007)


Article DOI: 10.1021/cb700072n
BindingDB Entry DOI: 10.7270/Q2V69GXR
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM36493
PNG
(E2-NB)
Show SMILES CC(C)(C)OC(=O)NCc1ccc(cc1)C#C[C@]1(O)CCC2C3CCc4cc(O)ccc4C3CC[C@]12C |r|
Show InChI InChI=1S/C32H39NO4/c1-30(2,3)37-29(35)33-20-22-7-5-21(6-8-22)13-17-32(36)18-15-28-27-11-9-23-19-24(34)10-12-25(23)26(27)14-16-31(28,32)4/h5-8,10,12,19,26-28,34,36H,9,11,14-16,18,20H2,1-4H3,(H,33,35)/t26?,27?,28?,31-,32-/m0/s1
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2.70n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center



Assay Description
Competitive binding of estrogen to GPR30 and ER alpha were conducted using COS-7 cells transfected with GPR30-GFP or ER alpha-GFP and fluorescent est...


ACS Chem Biol 2: 536-44 (2007)


Article DOI: 10.1021/cb700072n
BindingDB Entry DOI: 10.7270/Q2V69GXR
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM36490
PNG
(E2-NH3+)
Show SMILES C[C@]12CCC3C(CCc4cc(O)ccc34)C1CC[C@@]2(O)C#Cc1ccc(C[NH3+])cc1 |r|
Show InChI InChI=1S/C27H31NO2/c1-26-13-11-23-22-9-7-21(29)16-20(22)6-8-24(23)25(26)12-15-27(26,30)14-10-18-2-4-19(17-28)5-3-18/h2-5,7,9,16,23-25,29-30H,6,8,11-13,15,17,28H2,1H3/p+1/t23?,24?,25?,26-,27-/m0/s1
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4.10n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center



Assay Description
Competitive binding of estrogen to GPR30 and ER alpha were conducted using COS-7 cells transfected with GPR30-GFP or ER alpha-GFP and fluorescent est...


ACS Chem Biol 2: 536-44 (2007)


Article DOI: 10.1021/cb700072n
BindingDB Entry DOI: 10.7270/Q2V69GXR
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(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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5.70n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center

Curated by ChEMBL


Assay Description
Displacement of E2-Alexa633 from GFP-tagged GPR30 expressed in COS7 cells by FACS


Nat Chem Biol 2: 207-12 (2006)


Article DOI: 10.1038/nchembio775
BindingDB Entry DOI: 10.7270/Q2ZK5GV2
More data for this
Ligand-Target Pair
G-protein-coupled receptor (GPR30 )


(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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9n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center



Assay Description
Competitive binding of estrogen to GPR30 and ER alpha were conducted using COS-7 cells transfected with GPR30-GFP or ER alpha-GFP and fluorescent est...


ACS Chem Biol 2: 536-44 (2007)


Article DOI: 10.1021/cb700072n
BindingDB Entry DOI: 10.7270/Q2V69GXR
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))
BDBM50303803
PNG
(1-((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl...)
Show SMILES CC(=O)c1ccc2N[C@H]([C@H]3CC=C[C@H]3c2c1)c1cc2OCOc2cc1Br |r,c:11|
Show InChI InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m1/s1
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11n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center

Curated by ChEMBL


Assay Description
Displacement of E2-Alexa633 from GFP-tagged GPR30 expressed in COS7 cells by FACS


Nat Chem Biol 2: 207-12 (2006)


Article DOI: 10.1038/nchembio775
BindingDB Entry DOI: 10.7270/Q2ZK5GV2
More data for this
Ligand-Target Pair
G-protein-coupled receptor (GPR30 )


(Homo sapiens (Human))
BDBM36493
PNG
(E2-NB)
Show SMILES CC(C)(C)OC(=O)NCc1ccc(cc1)C#C[C@]1(O)CCC2C3CCc4cc(O)ccc4C3CC[C@]12C |r|
Show InChI InChI=1S/C32H39NO4/c1-30(2,3)37-29(35)33-20-22-7-5-21(6-8-22)13-17-32(36)18-15-28-27-11-9-23-19-24(34)10-12-25(23)26(27)14-16-31(28,32)4/h5-8,10,12,19,26-28,34,36H,9,11,14-16,18,20H2,1-4H3,(H,33,35)/t26?,27?,28?,31-,32-/m0/s1
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16n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center



Assay Description
Competitive binding of estrogen to GPR30 and ER alpha were conducted using COS-7 cells transfected with GPR30-GFP or ER alpha-GFP and fluorescent est...


ACS Chem Biol 2: 536-44 (2007)


Article DOI: 10.1021/cb700072n
BindingDB Entry DOI: 10.7270/Q2V69GXR
More data for this
Ligand-Target Pair
G-protein-coupled receptor (GPR30 )


(Homo sapiens (Human))
BDBM36492
PNG
(E2-NMe3+)
Show SMILES C[C@]12CCC3C(CCc4cc(O)ccc34)C1CC[C@@]2(O)C#Cc1ccc(cc1)[N+](C)(C)C |r|
Show InChI InChI=1S/C29H35NO2/c1-28-16-14-25-24-12-10-23(31)19-21(24)7-11-26(25)27(28)15-18-29(28,32)17-13-20-5-8-22(9-6-20)30(2,3)4/h5-6,8-10,12,19,25-27,32H,7,11,14-16,18H2,1-4H3/p+1/t25?,26?,27?,28-,29-/m0/s1
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17n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center



Assay Description
Competitive binding of estrogen to GPR30 and ER alpha were conducted using COS-7 cells transfected with GPR30-GFP or ER alpha-GFP and fluorescent est...


ACS Chem Biol 2: 536-44 (2007)


Article DOI: 10.1021/cb700072n
BindingDB Entry DOI: 10.7270/Q2V69GXR
More data for this
Ligand-Target Pair
G-protein-coupled receptor (GPR30 )


(Homo sapiens (Human))
BDBM36490
PNG
(E2-NH3+)
Show SMILES C[C@]12CCC3C(CCc4cc(O)ccc34)C1CC[C@@]2(O)C#Cc1ccc(C[NH3+])cc1 |r|
Show InChI InChI=1S/C27H31NO2/c1-26-13-11-23-22-9-7-21(29)16-20(22)6-8-24(23)25(26)12-15-27(26,30)14-10-18-2-4-19(17-28)5-3-18/h2-5,7,9,16,23-25,29-30H,6,8,11-13,15,17,28H2,1H3/p+1/t23?,24?,25?,26-,27-/m0/s1
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25n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center



Assay Description
Competitive binding of estrogen to GPR30 and ER alpha were conducted using COS-7 cells transfected with GPR30-GFP or ER alpha-GFP and fluorescent est...


ACS Chem Biol 2: 536-44 (2007)


Article DOI: 10.1021/cb700072n
BindingDB Entry DOI: 10.7270/Q2V69GXR
More data for this
Ligand-Target Pair
G-protein-coupled receptor (GPR30 )


(Homo sapiens (Human))
BDBM36491
PNG
(E2-COO-)
Show SMILES C[C@]12CCC3C(CCc4cc(O)ccc34)C1CC[C@@]2(O)C#Cc1cccc(c1)C([O-])=O |r|
Show InChI InChI=1S/C27H28O4/c1-26-12-10-22-21-8-6-20(28)16-18(21)5-7-23(22)24(26)11-14-27(26,31)13-9-17-3-2-4-19(15-17)25(29)30/h2-4,6,8,15-16,22-24,28,31H,5,7,10-12,14H2,1H3,(H,29,30)/p-1/t22?,23?,24?,26-,27-/m0/s1
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30n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center



Assay Description
Competitive binding of estrogen to GPR30 and ER alpha were conducted using COS-7 cells transfected with GPR30-GFP or ER alpha-GFP and fluorescent est...


ACS Chem Biol 2: 536-44 (2007)


Article DOI: 10.1021/cb700072n
BindingDB Entry DOI: 10.7270/Q2V69GXR
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50303803
PNG
(1-((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl...)
Show SMILES CC(=O)c1ccc2N[C@H]([C@H]3CC=C[C@H]3c2c1)c1cc2OCOc2cc1Br |r,c:11|
Show InChI InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center

Curated by ChEMBL


Assay Description
Displacement of E2-Alexa633 from GFP-tagged ERalpha expressed in COS7 cells by FACS


Nat Chem Biol 2: 207-12 (2006)


Article DOI: 10.1038/nchembio775
BindingDB Entry DOI: 10.7270/Q2ZK5GV2
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50324674
PNG
(1-((3aS,4S,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl...)
Show SMILES CC(=O)c1ccc2N[C@@H]([C@H]3CC=C[C@H]3c2c1)c1cc2OCOc2cc1Br |r,c:11|
Show InChI InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center

Curated by ChEMBL


Assay Description
Displacement of E2-Alexa633 from GFP-tagged ERalpha expressed in COS7 cells by FACS


Nat Chem Biol 2: 207-12 (2006)


Article DOI: 10.1038/nchembio775
BindingDB Entry DOI: 10.7270/Q2ZK5GV2
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))
BDBM50303803
PNG
(1-((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl...)
Show SMILES CC(=O)c1ccc2N[C@H]([C@H]3CC=C[C@H]3c2c1)c1cc2OCOc2cc1Br |r,c:11|
Show InChI InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Binding affinity to GPR30


J Med Chem 53: 1004-14 (2010)


Article DOI: 10.1021/jm9011802
BindingDB Entry DOI: 10.7270/Q2571C3V
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))
BDBM50303804
PNG
((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl)-3...)
Show SMILES Brc1cc2OCOc2cc1[C@@H]1Nc2ccccc2[C@@H]2C=CC[C@H]12 |r,c:22|
Show InChI InChI=1S/C19H16BrNO2/c20-15-9-18-17(22-10-23-18)8-14(15)19-13-6-3-5-11(13)12-4-1-2-7-16(12)21-19/h1-5,7-9,11,13,19,21H,6,10H2/t11-,13-,19+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Binding affinity to GPR30


J Med Chem 53: 1004-14 (2010)


Article DOI: 10.1021/jm9011802
BindingDB Entry DOI: 10.7270/Q2571C3V
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50351257
PNG
(CHEMBL1818527)
Show SMILES COc1ccc(cc1)C(SC[C@H](N)CO)(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C23H25NO2S/c1-26-22-14-12-20(13-15-22)23(27-17-21(24)16-25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21,25H,16-17,24H2,1H3/t21-/m1/s1
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n/an/a 127n/an/an/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microtubule-activated KSP motor domain ATPase activity after 10 mins by end-point assay


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50351253
PNG
(CHEMBL1818528)
Show SMILES COc1ccc(cc1)C(SC[C@@H](N)CO)(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C23H25NO2S/c1-26-22-14-12-20(13-15-22)23(27-17-21(24)16-25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21,25H,16-17,24H2,1H3/t21-/m0/s1
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n/an/a 130n/an/an/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microtubule-activated KSP motor domain ATPase activity after 10 mins by end-point assay


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50351254
PNG
(CHEMBL1818529)
Show SMILES COc1ccc(cc1)C(SCCN)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H23NOS/c1-24-21-14-12-20(13-15-21)22(25-17-16-23,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,16-17,23H2,1H3
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n/an/a 136n/an/an/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microtubule-activated KSP motor domain ATPase activity after 10 mins by end-point assay


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))
BDBM50303804
PNG
((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl)-3...)
Show SMILES Brc1cc2OCOc2cc1[C@@H]1Nc2ccccc2[C@@H]2C=CC[C@H]12 |r,c:22|
Show InChI InChI=1S/C19H16BrNO2/c20-15-9-18-17(22-10-23-18)8-14(15)19-13-6-3-5-11(13)12-4-1-2-7-16(12)21-19/h1-5,7-9,11,13,19,21H,6,10H2/t11-,13-,19+/m0/s1
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n/an/a 185n/an/an/an/an/an/a



University of New Mexico Health Sciences Center

Curated by ChEMBL


Assay Description
Antagonist activity at GPR30 in human SKBr3 cells assessed as inhibition of calcium mobilization


Nat Chem Biol 5: 421-7 (2009)


Article DOI: 10.1038/nchembio.168
BindingDB Entry DOI: 10.7270/Q2RB74TZ
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50351255
PNG
(CHEMBL1818525)
Show SMILES COc1ccc(cc1)C(SC[C@@H](N)C(O)=O)(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C23H23NO3S/c1-27-20-14-12-19(13-15-20)23(17-8-4-2-5-9-17,18-10-6-3-7-11-18)28-16-21(24)22(25)26/h2-15,21H,16,24H2,1H3,(H,25,26)/t21-/m1/s1
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n/an/a 230n/an/an/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microtubule-activated KSP motor domain ATPase activity after 10 mins by end-point assay


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM23823
PNG
((2R)-2-amino-3-{[(4-methoxyphenyl)diphenylmethyl]s...)
Show SMILES COc1ccc(cc1)C(SC[C@H](N)C(O)=O)(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C23H23NO3S/c1-27-20-14-12-19(13-15-20)23(17-8-4-2-5-9-17,18-10-6-3-7-11-18)28-16-21(24)22(25)26/h2-15,21H,16,24H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/a 270n/an/an/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microtubule-activated KSP motor domain ATPase activity after 10 mins by end-point assay


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50351256
PNG
(CHEMBL1818526)
Show SMILES N[C@H](CO)CSC(c1ccccc1)(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C22H23NOS/c23-21(16-24)17-25-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,24H,16-17,23H2/t21-/m1/s1
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n/an/a 310n/an/an/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microtubule-activated KSP motor domain ATPase activity after 10 mins by end-point assay


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM23772
PNG
((2R)-2-amino-3-[(triphenylmethyl)sulfanyl]propanoi...)
Show SMILES N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C22H21NO2S/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)/t20-/m0/s1
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n/an/a 620n/an/an/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microtubule-activated KSP motor domain ATPase activity after 10 mins by end-point assay


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM23772
PNG
((2R)-2-amino-3-[(triphenylmethyl)sulfanyl]propanoi...)
Show SMILES N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C22H21NO2S/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)/t20-/m0/s1
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n/an/an/an/a 1.72E+3n/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of KSP in human HeLa cells assessed as bipolar spindle formation


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50351254
PNG
(CHEMBL1818529)
Show SMILES COc1ccc(cc1)C(SCCN)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H23NOS/c1-24-21-14-12-20(13-15-21)22(25-17-16-23,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,16-17,23H2,1H3
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n/an/an/an/a 115n/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of KSP in human HeLa cells assessed as bipolar spindle formation


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM23823
PNG
((2R)-2-amino-3-{[(4-methoxyphenyl)diphenylmethyl]s...)
Show SMILES COc1ccc(cc1)C(SC[C@H](N)C(O)=O)(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C23H23NO3S/c1-27-20-14-12-19(13-15-20)23(17-8-4-2-5-9-17,18-10-6-3-7-11-18)28-16-21(24)22(25)26/h2-15,21H,16,24H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/an/an/a 230n/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of KSP in human HeLa cells assessed as bipolar spindle formation


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50351253
PNG
(CHEMBL1818528)
Show SMILES COc1ccc(cc1)C(SC[C@@H](N)CO)(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C23H25NO2S/c1-26-22-14-12-20(13-15-22)23(27-17-21(24)16-25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21,25H,16-17,24H2,1H3/t21-/m0/s1
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n/an/an/an/a 160n/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of KSP in human HeLa cells assessed as bipolar spindle formation


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))
BDBM50303803
PNG
(1-((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl...)
Show SMILES CC(=O)c1ccc2N[C@H]([C@H]3CC=C[C@H]3c2c1)c1cc2OCOc2cc1Br |r,c:11|
Show InChI InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m1/s1
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n/an/an/an/a 2n/an/an/an/a



University of New Mexico Health Sciences Center

Curated by ChEMBL


Assay Description
Agonist activity at GFP-tagged GPR30 expressed in COS7 cells assessed as half life for increase in intracellular calcium level by spectrofluorimetry


Nat Chem Biol 2: 207-12 (2006)


Article DOI: 10.1038/nchembio775
BindingDB Entry DOI: 10.7270/Q2ZK5GV2
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50351257
PNG
(CHEMBL1818527)
Show SMILES COc1ccc(cc1)C(SC[C@H](N)CO)(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C23H25NO2S/c1-26-22-14-12-20(13-15-22)23(27-17-21(24)16-25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21,25H,16-17,24H2,1H3/t21-/m1/s1
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n/an/an/an/a 190n/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of KSP in human HeLa cells assessed as bipolar spindle formation


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50351256
PNG
(CHEMBL1818526)
Show SMILES N[C@H](CO)CSC(c1ccccc1)(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C22H23NOS/c23-21(16-24)17-25-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,24H,16-17,23H2/t21-/m1/s1
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n/an/an/an/a 294n/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of KSP in human HeLa cells assessed as bipolar spindle formation


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(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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n/an/an/an/a 0.300n/an/an/an/a



University of New Mexico Health Sciences Center

Curated by ChEMBL


Assay Description
Agonist activity at GFP-tagged GPR30 expressed in COS7 cells assessed as half life for increase in intracellular calcium level by spectrofluorimetry


Nat Chem Biol 2: 207-12 (2006)


Article DOI: 10.1038/nchembio775
BindingDB Entry DOI: 10.7270/Q2ZK5GV2
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50351255
PNG
(CHEMBL1818525)
Show SMILES COc1ccc(cc1)C(SC[C@@H](N)C(O)=O)(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C23H23NO3S/c1-27-20-14-12-19(13-15-20)23(17-8-4-2-5-9-17,18-10-6-3-7-11-18)28-16-21(24)22(25)26/h2-15,21H,16,24H2,1H3,(H,25,26)/t21-/m1/s1
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n/an/an/an/a 600n/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of KSP in human HeLa cells assessed as bipolar spindle formation


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair