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Compile Data Set for Download or QSAR

Found 21 hits of kd data for polymerid = 1726,1727,1731,1924,50001338,8450   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Androgen Receptor


(Homo sapiens (human))
BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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n/an/an/a 0.520n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant for [3H]R-1881 binding to human androgen receptor at 278 K


J Med Chem 48: 2026-35 (2005)

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


(Homo sapiens (human))
BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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n/an/an/a 0.560n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant for [3H]R-1881 binding to human androgen receptor at 283 K


J Med Chem 48: 2026-35 (2005)

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


(Homo sapiens (human))
BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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n/an/an/a 0.600n/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Binding affinity to androgen receptor


J Med Chem 53: 3349-60 (2010)

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


(Homo sapiens (human))
BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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n/an/an/a 0.610n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant for [3H]R-1881 binding to human androgen receptor at 273 K


J Med Chem 48: 2026-35 (2005)

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


(Homo sapiens (human))
BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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n/an/an/a 0.680n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant for [3H]R-1881 binding to human androgen receptor at 288 K


J Med Chem 48: 2026-35 (2005)

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


(Homo sapiens (human))
BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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n/an/an/a 0.740n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant value of the radiolabeled compound against the androgen receptor 293 K


J Med Chem 48: 2026-35 (2005)

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


(Homo sapiens (human))
BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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n/an/an/a 0.990n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant for [3H]R-1881 binding to human androgen receptor at 298 K


J Med Chem 48: 2026-35 (2005)

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


(Homo sapiens (human))
BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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n/an/an/a 1.21n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant for [3H]R-1881 binding to human androgen receptor at 303 K


J Med Chem 48: 2026-35 (2005)

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


(Homo sapiens (human))
BDBM50131269
PNG
(3-(2-Fluoro-phenyl)-4-[1-(4-pyrrolidin-1-yl-phenyl...)
Show SMILES Fc1ccccc1C1=NOC(=O)\C1=C/c1ccc(cc1)N1CCCC1
Show InChI InChI=1S/C20H17FN2O2/c21-18-6-2-1-5-16(18)19-17(20(24)25-22-19)13-14-7-9-15(10-8-14)23-11-3-4-12-23/h1-2,5-10,13H,3-4,11-12H2/b17-13-
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n/an/an/a 1.40n/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Dissociation constant against GST-hARLBD was measured in SC-3 cell by using [3H]-testosterone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50131271
PNG
(3-(4-Hydroxy-phenyl)-4-[1-(4-pyrrolidin-1-yl-pheny...)
Show SMILES Oc1ccc(cc1)C1=NOC(=O)\C1=C/c1ccc(cc1)N1CCCC1
Show InChI InChI=1S/C20H18N2O3/c23-17-9-5-15(6-10-17)19-18(20(24)25-21-19)13-14-3-7-16(8-4-14)22-11-1-2-12-22/h3-10,13,23H,1-2,11-12H2/b18-13-
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n/an/an/a 1.40n/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Dissociation constant against GST-hARLBD was measured in SC-3 cell by using [3H]-testosterone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50131268
PNG
(4-[1-(4-Dibutylamino-phenyl)-meth-(Z)-ylidene]-3-p...)
Show SMILES CCCCN(CCCC)c1ccc(\C=C2/C(=O)ON=C2c2ccccc2)cc1
Show InChI InChI=1S/C24H28N2O2/c1-3-5-16-26(17-6-4-2)21-14-12-19(13-15-21)18-22-23(25-28-24(22)27)20-10-8-7-9-11-20/h7-15,18H,3-6,16-17H2,1-2H3/b22-18-
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n/an/an/a 1.40n/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Dissociation constant against GST-hARLBD was measured in SC-3 cell by using [3H]-testosterone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50131272
PNG
(3-(4-Fluoro-phenyl)-4-[1-(4-pyrrolidin-1-yl-phenyl...)
Show SMILES Fc1ccc(cc1)C1=NOC(=O)\C1=C/c1ccc(cc1)N1CCCC1
Show InChI InChI=1S/C20H17FN2O2/c21-16-7-5-15(6-8-16)19-18(20(24)25-22-19)13-14-3-9-17(10-4-14)23-11-1-2-12-23/h3-10,13H,1-2,11-12H2/b18-13-
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n/an/an/a 1.40n/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Dissociation constant against GST-hARLBD was measured in SC-3 cell by using [3H]-testosterone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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n/an/an/a 1.51n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant for [3H]R-1881 binding to human androgen receptor at 308 K


J Med Chem 48: 2026-35 (2005)

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


(Homo sapiens (human))
BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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n/an/an/a 1.95n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant for [3H]R-1881 binding to human androgen receptor at 310K


J Med Chem 48: 2026-35 (2005)

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


(Homo sapiens (Human))
BDBM228819
PNG
(Minalrestat (2))
Show SMILES Fc1ccc2C(=O)N(Cc3ccc(Br)cc3F)C(=O)C3(CC(=O)NC3=O)c2c1
Show InChI InChI=1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)
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n/an/an/a 5.5n/an/an/an/an/a



Philipps-Universitšt Marburg



Assay Description
The anti-His antibody (His Capture Kit, GE Healthcare) was immobilized on sensor chip CM5 (GE Healthcare), in a Biacore T200 or Biacore S200 instrume...


ACS Chem Biol 12: 1397-1415 (2017)

More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16239
PNG
(2-(5-chloro-2-{[(3-nitrophenyl)methyl]carbamoyl}ph...)
Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C16H13ClN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21)
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n/an/an/a 14n/an/an/an/an/a



Philipps-Universitšt Marburg



Assay Description
The anti-His antibody (His Capture Kit, GE Healthcare) was immobilized on sensor chip CM5 (GE Healthcare), in a Biacore T200 or Biacore S200 instrume...


ACS Chem Biol 12: 1397-1415 (2017)

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


(Homo sapiens (Human))
BDBM228822
PNG
(ALR2 inhibitor, 11)
Show SMILES OC(=O)COc1ccc(cc1C(=O)NCc1cccc(c1)[N+]([O-])=O)-c1ccccc1
Show InChI InChI=1S/C22H18N2O6/c25-21(26)14-30-20-10-9-17(16-6-2-1-3-7-16)12-19(20)22(27)23-13-15-5-4-8-18(11-15)24(28)29/h1-12H,13-14H2,(H,23,27)(H,25,26)
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n/an/an/a 15n/an/an/an/an/a



Philipps-Universitšt Marburg



Assay Description
The anti-His antibody (His Capture Kit, GE Healthcare) was immobilized on sensor chip CM5 (GE Healthcare), in a Biacore T200 or Biacore S200 instrume...


ACS Chem Biol 12: 1397-1415 (2017)

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


(Homo sapiens (Human))
BDBM16512
PNG
((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...)
Show SMILES NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
Show InChI InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1
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n/an/an/a 16n/an/an/an/an/a



Philipps-Universitšt Marburg



Assay Description
The anti-His antibody (His Capture Kit, GE Healthcare) was immobilized on sensor chip CM5 (GE Healthcare), in a Biacore T200 or Biacore S200 instrume...


ACS Chem Biol 12: 1397-1415 (2017)

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


(Homo sapiens (Human))
BDBM228821
PNG
(ALR2 inhibitor, 8)
Show SMILES OC(=O)COc1cc(F)ccc1C(=O)Nc1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C15H11FN2O6/c16-9-4-5-12(13(6-9)24-8-14(19)20)15(21)17-10-2-1-3-11(7-10)18(22)23/h1-7H,8H2,(H,17,21)(H,19,20)
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n/an/an/a 23n/an/an/an/an/a



Philipps-Universitšt Marburg



Assay Description
The anti-His antibody (His Capture Kit, GE Healthcare) was immobilized on sensor chip CM5 (GE Healthcare), in a Biacore T200 or Biacore S200 instrume...


ACS Chem Biol 12: 1397-1415 (2017)

More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50080464
PNG
(ALR2 inhibitor, 12 | CHEMBL1405739)
Show SMILES OC(=O)Cn1c2ccccc2c2nnc(S)nc12
Show InChI InChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)
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PubMed
n/an/an/a 38n/an/an/an/an/a



Philipps-Universitšt Marburg



Assay Description
The anti-His antibody (His Capture Kit, GE Healthcare) was immobilized on sensor chip CM5 (GE Healthcare), in a Biacore T200 or Biacore S200 instrume...


ACS Chem Biol 12: 1397-1415 (2017)

More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM228820
PNG
(2-(2-(Benzylcarbamoyl)-5-fluorophenoxy)acetic acid...)
Show SMILES OC(=O)COc1cc(F)ccc1C(=O)Nc1ccccc1
Show InChI InChI=1S/C15H12FNO4/c16-10-6-7-12(13(8-10)21-9-14(18)19)15(20)17-11-4-2-1-3-5-11/h1-8H,9H2,(H,17,20)(H,18,19)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 7.50E+3n/an/an/an/an/a



Philipps-Universitšt Marburg



Assay Description
The anti-His antibody (His Capture Kit, GE Healthcare) was immobilized on sensor chip CM5 (GE Healthcare), in a Biacore T200 or Biacore S200 instrume...


ACS Chem Biol 12: 1397-1415 (2017)

More data for this
Ligand-Target Pair