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Compile Data Set for Download or QSAR

Found 544 hits with Last Name = 'thorsell' and Initial = 'ag'   
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
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50232346
PNG
(CHEMBL4101890)
Show SMILES C[C@H]1CN(C[C@@H](C)N1)c1cc(C)c(cn1)-c1ccc(cc1)-c1nc2n(C)ccc2c(=O)[nH]1 |r|
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n/an/a 0.479n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50232346
PNG
(CHEMBL4101890)
Show SMILES C[C@H]1CN(C[C@@H](C)N1)c1cc(C)c(cn1)-c1ccc(cc1)-c1nc2n(C)ccc2c(=O)[nH]1 |r|
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n/an/a 0.600n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50144849
PNG
((2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity for Estrogen receptor alpha in HEK-293 cells


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50144849
PNG
((2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant Estrogen receptor alpha was determined


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant Estrogen receptor beta was determined


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50145156
PNG
(CHEMBL3764816)
Show SMILES Cn1ncnc1[C@H]1[C@@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/s2
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n/an/a 1.10n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

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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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
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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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
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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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant Estrogen receptor alpha was determined


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 1.40n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50144847
PNG
((2R,3S)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...)
Show SMILES Oc1ccc(cc1)[C@@H]1Sc2ccc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-18-22(30)10-13-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant Estrogen receptor alpha was determined


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50144850
PNG
(3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-yl-ethoxy...)
Show SMILES Oc1ccc(cc1)C1=C(Oc2ccc(O)cc2S1)c1ccc(OCCN2CCCCC2)cc1 |t:8|
Show InChI InChI=1S/C27H27NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,29-30H,1-3,14-17H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant Estrogen receptor alpha was determined


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50189077
PNG
((+/-)-6-bromo-9a-butyl-8,9,9a,10-tetrahydro-3H-1,2...)
Show SMILES CCCCC12Cc3c(ccc4nn[nH]c34)C1=C(Br)C(=O)CC2 |t:18|
Show InChI InChI=1S/C17H18BrN3O/c1-2-3-7-17-8-6-13(22)15(18)14(17)10-4-5-12-16(11(10)9-17)20-21-19-12/h4-5H,2-3,6-9H2,1H3,(H,19,20,21)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
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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n/an/a 1.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant Estrogen receptor alpha was determined


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50189069
PNG
((S)(-)-9a-butyl-6-thiophen-2-yl-8,9,9a,10-tetrahyd...)
Show SMILES CCCC[C@]12Cc3c(ccc4nn[nH]c34)C1=C(c1cccs1)C(=O)CC2 |t:18|
Show InChI InChI=1S/C21H21N3OS/c1-2-3-9-21-10-8-16(25)18(17-5-4-11-26-17)19(21)13-6-7-15-20(14(13)12-21)23-24-22-15/h4-7,11H,2-3,8-10,12H2,1H3,(H,22,23,24)/t21-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50144851
PNG
((2R,3S)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...)
Show SMILES Oc1ccc(cc1)[C@@H]1Sc2cc(O)ccc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant Estrogen receptor alpha was determined


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50144851
PNG
((2R,3S)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...)
Show SMILES Oc1ccc(cc1)[C@@H]1Sc2cc(O)ccc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant Estrogen receptor alpha was determined


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50189067
PNG
((S)-9a-butyl-6-trifluoromethyl-8,9,9a,10-tetrahydr...)
Show SMILES CCCC[C@]12Cc3c(ccc4nn[nH]c34)C1=C(C(=O)CC2)C(F)(F)F |c:18|
Show InChI InChI=1S/C18H18F3N3O/c1-2-3-7-17-8-6-13(25)15(18(19,20)21)14(17)10-4-5-12-16(11(10)9-17)23-24-22-12/h4-5H,2-3,6-9H2,1H3,(H,22,23,24)/t17-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB | RUCAPARIB CAMSY...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB | RUCAPARIB CAMSY...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1 |r|
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/a 3.30n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1 |r|
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/a 3.30n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50188594
PNG
(CHEBI:62878 | CHEMBL1086580)
Show SMILES Oc1nc(nc2CCSCc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 4n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PARP 1, 2 and 3


(Homo sapiens (Human))
BDBM50145156
PNG
(CHEMBL3764816)
Show SMILES Cn1ncnc1[C@H]1[C@@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/s2
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n/an/a 4.10n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50145156
PNG
(CHEMBL3764816)
Show SMILES Cn1ncnc1[C@H]1[C@@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/s2
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n/an/a 4.20n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50144850
PNG
(3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-yl-ethoxy...)
Show SMILES Oc1ccc(cc1)C1=C(Oc2ccc(O)cc2S1)c1ccc(OCCN2CCCCC2)cc1 |t:8|
Show InChI InChI=1S/C27H27NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,29-30H,1-3,14-17H2
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n/an/a 5.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant Estrogen receptor beta was determined


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50144850
PNG
(3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-yl-ethoxy...)
Show SMILES Oc1ccc(cc1)C1=C(Oc2ccc(O)cc2S1)c1ccc(OCCN2CCCCC2)cc1 |t:8|
Show InChI InChI=1S/C27H27NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,29-30H,1-3,14-17H2
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n/an/a 5.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity for Estrogen receptor alpha in HEK-293 cells


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50189078
PNG
((S)(-)-9a-Butyl-6-ethyl-8,9,9a,10-tetrahydro-3H-1,...)
Show SMILES CCCC[C@]12Cc3c(ccc4nn[nH]c34)C1=C(CC)C(=O)CC2 |t:18|
Show InChI InChI=1S/C19H23N3O/c1-3-5-9-19-10-8-16(23)12(4-2)17(19)13-6-7-15-18(14(13)11-19)21-22-20-15/h6-7H,3-5,8-11H2,1-2H3,(H,20,21,22)/t19-/m0/s1
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n/an/a 5.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50188594
PNG
(CHEBI:62878 | CHEMBL1086580)
Show SMILES Oc1nc(nc2CCSCc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 5.20n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50189080
PNG
((S)(-)-6,9a-diethyl-8,9,9a,10-tetrahydro-3H-1,2,3-...)
Show SMILES CCC1=C2c3ccc4nn[nH]c4c3C[C@]2(CC)CCC1=O |c:2|
Show InChI InChI=1S/C17H19N3O/c1-3-10-14(21)7-8-17(4-2)9-12-11(15(10)17)5-6-13-16(12)19-20-18-13/h5-6H,3-4,7-9H2,1-2H3,(H,18,19,20)/t17-/m0/s1
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n/an/a 5.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50189082
PNG
((S)(-)-6-bromo-9a-butyl-8,9,9a,10-tetrahydro-3H-1,...)
Show SMILES CCCC[C@]12Cc3c(ccc4nn[nH]c34)C1=C(Br)C(=O)CC2 |t:18|
Show InChI InChI=1S/C17H18BrN3O/c1-2-3-7-17-8-6-13(22)15(18)14(17)10-4-5-12-16(11(10)9-17)20-21-19-12/h4-5H,2-3,6-9H2,1H3,(H,19,20,21)/t17-/m0/s1
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n/an/a 5.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50144855
PNG
((2R,3S)-3-Phenyl-2-[4-(2-piperidin-1-yl-ethoxy)-ph...)
Show SMILES Oc1ccc2O[C@@H]([C@@H](Sc2c1)c1ccccc1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO3S/c29-22-11-14-24-25(19-22)32-27(21-7-3-1-4-8-21)26(31-24)20-9-12-23(13-10-20)30-18-17-28-15-5-2-6-16-28/h1,3-4,7-14,19,26-27,29H,2,5-6,15-18H2/t26-,27+/m1/s1
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n/an/a 6.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant Estrogen receptor alpha was determined


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50141155
PNG
((2S,3S)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...)
Show SMILES Oc1ccc(cc1)[C@@H]1Cc2ccc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H31NO4/c30-23-9-4-20(5-10-23)26-18-22-6-11-24(31)19-27(22)33-28(26)21-7-12-25(13-8-21)32-17-16-29-14-2-1-3-15-29/h4-13,19,26,28,30-31H,1-3,14-18H2/t26-,28+/m0/s1
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n/an/a 6.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant Estrogen receptor alpha was determined


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50189076
PNG
(9a-butyl-6-furan-2-yl-8,9,9a,10-tetrahydro-3H-1,2,...)
Show SMILES CCCCC12Cc3c(ccc4nn[nH]c34)C1=C(c1ccco1)C(=O)CC2 |t:18|
Show InChI InChI=1S/C21H21N3O2/c1-2-3-9-21-10-8-16(25)18(17-5-4-11-26-17)19(21)13-6-7-15-20(14(13)12-21)23-24-22-15/h4-7,11H,2-3,8-10,12H2,1H3,(H,22,23,24)
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n/an/a 7.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50141155
PNG
((2S,3S)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...)
Show SMILES Oc1ccc(cc1)[C@@H]1Cc2ccc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H31NO4/c30-23-9-4-20(5-10-23)26-18-22-6-11-24(31)19-27(22)33-28(26)21-7-12-25(13-8-21)32-17-16-29-14-2-1-3-15-29/h4-13,19,26,28,30-31H,1-3,14-18H2/t26-,28+/m0/s1
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n/an/a 8.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant Estrogen receptor beta was determined


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50144852
PNG
(4-{(2R,3S)-2-[4-(2-Piperidin-1-yl-ethoxy)-phenyl]-...)
Show SMILES Oc1ccc(cc1)[C@@H]1Sc2ccccc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO3S/c29-22-12-8-21(9-13-22)27-26(31-24-6-2-3-7-25(24)32-27)20-10-14-23(15-11-20)30-19-18-28-16-4-1-5-17-28/h2-3,6-15,26-27,29H,1,4-5,16-19H2/t26-,27+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant Estrogen receptor alpha was determined


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 10n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 10n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50189079
PNG
(9a-ethyl-6-(4-hydroxy-phenyl)-8,9,9a,10-tetrahydro...)
Show SMILES CCC12Cc3c(ccc4nn[nH]c34)C1=C(C(=O)CC2)c1ccc(O)cc1 |c:16|
Show InChI InChI=1S/C21H19N3O2/c1-2-21-10-9-17(26)18(12-3-5-13(25)6-4-12)19(21)14-7-8-16-20(15(14)11-21)23-24-22-16/h3-8,25H,2,9-11H2,1H3,(H,22,23,24)
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50189088
PNG
(9a-ethyl-6-propyl-8,9,9a,10-tetrahydro-3H-1,2,3-tr...)
Show SMILES CCCC1=C2c3ccc4nn[nH]c4c3CC2(CC)CCC1=O |c:3|
Show InChI InChI=1S/C18H21N3O/c1-3-5-12-15(22)8-9-18(4-2)10-13-11(16(12)18)6-7-14-17(13)20-21-19-14/h6-7H,3-5,8-10H2,1-2H3,(H,19,20,21)
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50189083
PNG
((S)(-)-9a-Ethyl-6-trifluoromethyl-8,9,9a,10-tetrah...)
Show SMILES CC[C@]12Cc3c(ccc4nn[nH]c34)C1=C(C(=O)CC2)C(F)(F)F |c:16|
Show InChI InChI=1S/C16H14F3N3O/c1-2-15-6-5-11(23)13(16(17,18)19)12(15)8-3-4-10-14(9(8)7-15)21-22-20-10/h3-4H,2,5-7H2,1H3,(H,20,21,22)/t15-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 16: 4652-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.103
BindingDB Entry DOI: 10.7270/Q2MP52WG
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27497
PNG
(2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridi...)
Show SMILES CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
Show InChI InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
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n/an/a 11n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50188594
PNG
(CHEBI:62878 | CHEMBL1086580)
Show SMILES Oc1nc(nc2CCSCc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 11n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PARP 1, 2 and 3


(Homo sapiens (Human))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 12n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 12n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(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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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant Estrogen receptor beta was determined


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PARP 1, 2 and 3


(Homo sapiens (Human))
BDBM50316226
PNG
((S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@@H]1CCCNC1 |r|
Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50316226
PNG
((S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@@H]1CCCNC1 |r|
Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316226
PNG
((S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@@H]1CCCNC1 |r|
Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316226
PNG
((S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@@H]1CCCNC1 |r|
Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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