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Compile Data Set for Download or QSAR

Found 20 hits with Last Name = 'holland' and Initial = 'mc'   
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
Androgen receptor


(Homo sapiens (Human))
BDBM50073104
PNG
(CHEMBL3410856)
Show SMILES Cc1c(Cl)c(ccc1N1C2CCC1CC(C)(O)C2)C#N |TLB:16:14:8:10.11,THB:15:14:8:10.11|
Show InChI InChI=1S/C16H19ClN2O/c1-10-14(6-3-11(9-18)15(10)17)19-12-4-5-13(19)8-16(2,20)7-12/h3,6,12-13,20H,4-5,7-8H2,1-2H3
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n/an/a 2.10n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Antagonist activity against pSG5-tagged human androgen receptor expressed in COS1 cells assessed as reduction in receptor-mediated transcriptional ac...


J Med Chem 58: 1569-74 (2015)


Article DOI: 10.1021/jm501995n
BindingDB Entry DOI: 10.7270/Q24X59G2
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50073104
PNG
(CHEMBL3410856)
Show SMILES Cc1c(Cl)c(ccc1N1C2CCC1CC(C)(O)C2)C#N |TLB:16:14:8:10.11,THB:15:14:8:10.11|
Show InChI InChI=1S/C16H19ClN2O/c1-10-14(6-3-11(9-18)15(10)17)19-12-4-5-13(19)8-16(2,20)7-12/h3,6,12-13,20H,4-5,7-8H2,1-2H3
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n/an/a 2.10n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [3H]R1881 from pSG5-tagged human androgen receptor expressed in COS1 cells assessed as relative binding inhibition


J Med Chem 58: 1569-74 (2015)


Article DOI: 10.1021/jm501995n
BindingDB Entry DOI: 10.7270/Q24X59G2
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Antagonist activity against pSG5-tagged human androgen receptor expressed in COS1 cells assessed as reduction in receptor-mediated transcriptional ac...


J Med Chem 58: 1569-74 (2015)


Article DOI: 10.1021/jm501995n
BindingDB Entry DOI: 10.7270/Q24X59G2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 4.30n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [3H]R1881 from pSG5-tagged human androgen receptor expressed in COS1 cells assessed as relative binding inhibition


J Med Chem 58: 1569-74 (2015)


Article DOI: 10.1021/jm501995n
BindingDB Entry DOI: 10.7270/Q24X59G2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))
BDBM50073109
PNG
(CHEMBL3410851)
Show SMILES [H][C@]12CC[C@@]([H])(CC(C)(O)C1)N2c1ccc(C#N)c(c1)C(F)(F)F |r,@:7,TLB:8:7:11:2.3,THB:9:7:11:2.3|
Show InChI InChI=1S/C16H17F3N2O/c1-15(22)7-12-4-5-13(8-15)21(12)11-3-2-10(9-20)14(6-11)16(17,18)19/h2-3,6,12-13,22H,4-5,7-8H2,1H3/t12-,13-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [3H]R1881 from pSG5-tagged human androgen receptor expressed in COS1 cells assessed as relative binding inhibition


J Med Chem 58: 1569-74 (2015)


Article DOI: 10.1021/jm501995n
BindingDB Entry DOI: 10.7270/Q24X59G2
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50073109
PNG
(CHEMBL3410851)
Show SMILES [H][C@]12CC[C@@]([H])(CC(C)(O)C1)N2c1ccc(C#N)c(c1)C(F)(F)F |r,@:7,TLB:8:7:11:2.3,THB:9:7:11:2.3|
Show InChI InChI=1S/C16H17F3N2O/c1-15(22)7-12-4-5-13(8-15)21(12)11-3-2-10(9-20)14(6-11)16(17,18)19/h2-3,6,12-13,22H,4-5,7-8H2,1H3/t12-,13-/m0/s1
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n/an/a 29.3n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Antagonist activity against pSG5-tagged human androgen receptor expressed in COS1 cells assessed as reduction in receptor-mediated transcriptional ac...


J Med Chem 58: 1569-74 (2015)


Article DOI: 10.1021/jm501995n
BindingDB Entry DOI: 10.7270/Q24X59G2
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50073111
PNG
(CHEMBL3084689)
Show SMILES [H][C@]12CC[C@]([H])(C[C@H](O)C1)N2c1ccc(C#N)c(Cl)c1 |r,TLB:8:7:10:2.3|
Show InChI InChI=1S/C14H15ClN2O/c15-14-7-12(2-1-9(14)8-16)17-10-3-4-11(17)6-13(18)5-10/h1-2,7,10-11,13,18H,3-6H2/t10-,11+,13+
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n/an/a 31.7n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Antagonist activity against pSG5-tagged human androgen receptor expressed in COS1 cells assessed as reduction in receptor-mediated transcriptional ac...


J Med Chem 58: 1569-74 (2015)


Article DOI: 10.1021/jm501995n
BindingDB Entry DOI: 10.7270/Q24X59G2
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50073111
PNG
(CHEMBL3084689)
Show SMILES [H][C@]12CC[C@]([H])(C[C@H](O)C1)N2c1ccc(C#N)c(Cl)c1 |r,TLB:8:7:10:2.3|
Show InChI InChI=1S/C14H15ClN2O/c15-14-7-12(2-1-9(14)8-16)17-10-3-4-11(17)6-13(18)5-10/h1-2,7,10-11,13,18H,3-6H2/t10-,11+,13+
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n/an/a 32n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [3H]R1881 from pSG5-tagged human androgen receptor expressed in COS1 cells assessed as relative binding inhibition


J Med Chem 58: 1569-74 (2015)


Article DOI: 10.1021/jm501995n
BindingDB Entry DOI: 10.7270/Q24X59G2
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50073110
PNG
(CHEMBL3410850)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(C#N)c(c1)C(F)(F)F |r,@:7|
Show InChI InChI=1S/C15H15F3N2O/c16-15(17,18)14-7-12(2-1-9(14)8-19)20-10-3-4-11(20)6-13(21)5-10/h1-2,7,10-11,13,21H,3-6H2/t10-,11-/m0/s1
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n/an/a 39.8n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Antagonist activity against pSG5-tagged human androgen receptor expressed in COS1 cells assessed as reduction in receptor-mediated transcriptional ac...


J Med Chem 58: 1569-74 (2015)


Article DOI: 10.1021/jm501995n
BindingDB Entry DOI: 10.7270/Q24X59G2
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50073110
PNG
(CHEMBL3410850)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(C#N)c(c1)C(F)(F)F |r,@:7|
Show InChI InChI=1S/C15H15F3N2O/c16-15(17,18)14-7-12(2-1-9(14)8-19)20-10-3-4-11(20)6-13(21)5-10/h1-2,7,10-11,13,21H,3-6H2/t10-,11-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [3H]R1881 from pSG5-tagged human androgen receptor expressed in COS1 cells assessed as relative binding inhibition


J Med Chem 58: 1569-74 (2015)


Article DOI: 10.1021/jm501995n
BindingDB Entry DOI: 10.7270/Q24X59G2
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50073108
PNG
(CHEMBL3410852)
Show SMILES FC(F)(F)c1cc(ccc1C#N)N1C2CCC1CC(=O)C2
Show InChI InChI=1S/C15H13F3N2O/c16-15(17,18)14-7-12(2-1-9(14)8-19)20-10-3-4-11(20)6-13(21)5-10/h1-2,7,10-11H,3-6H2
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n/an/a 66n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [3H]R1881 from pSG5-tagged human androgen receptor expressed in COS1 cells assessed as relative binding inhibition


J Med Chem 58: 1569-74 (2015)


Article DOI: 10.1021/jm501995n
BindingDB Entry DOI: 10.7270/Q24X59G2
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50073108
PNG
(CHEMBL3410852)
Show SMILES FC(F)(F)c1cc(ccc1C#N)N1C2CCC1CC(=O)C2
Show InChI InChI=1S/C15H13F3N2O/c16-15(17,18)14-7-12(2-1-9(14)8-19)20-10-3-4-11(20)6-13(21)5-10/h1-2,7,10-11H,3-6H2
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n/an/a 66n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Antagonist activity against pSG5-tagged human androgen receptor expressed in COS1 cells assessed as reduction in receptor-mediated transcriptional ac...


J Med Chem 58: 1569-74 (2015)


Article DOI: 10.1021/jm501995n
BindingDB Entry DOI: 10.7270/Q24X59G2
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM18525
PNG
(Bicalutamide | CHEMBL409 | N-[4-cyano-3-(trifluoro...)
Show SMILES CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
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n/an/a 86.9n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Antagonist activity against pSG5-tagged human androgen receptor expressed in COS1 cells assessed as reduction in receptor-mediated transcriptional ac...


J Med Chem 58: 1569-74 (2015)


Article DOI: 10.1021/jm501995n
BindingDB Entry DOI: 10.7270/Q24X59G2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))
BDBM18525
PNG
(Bicalutamide | CHEMBL409 | N-[4-cyano-3-(trifluoro...)
Show SMILES CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
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n/an/a 87n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [3H]R1881 from pSG5-tagged human androgen receptor expressed in COS1 cells assessed as relative binding inhibition


J Med Chem 58: 1569-74 (2015)


Article DOI: 10.1021/jm501995n
BindingDB Entry DOI: 10.7270/Q24X59G2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))
BDBM50073107
PNG
(CHEMBL3410853)
Show SMILES [H][C@]12CC[C@@]([H])(CC(C1)NCc1ccccc1)N2c1ccc(C#N)c(c1)C(F)(F)F |r,@@:7|
Show InChI InChI=1S/C22H22F3N3/c23-22(24,25)21-12-20(7-6-16(21)13-26)28-18-8-9-19(28)11-17(10-18)27-14-15-4-2-1-3-5-15/h1-7,12,17-19,27H,8-11,14H2/t18-,19-/m0/s1
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n/an/a 233n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Antagonist activity against pSG5-tagged human androgen receptor expressed in COS1 cells assessed as reduction in receptor-mediated transcriptional ac...


J Med Chem 58: 1569-74 (2015)


Article DOI: 10.1021/jm501995n
BindingDB Entry DOI: 10.7270/Q24X59G2
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50073107
PNG
(CHEMBL3410853)
Show SMILES [H][C@]12CC[C@@]([H])(CC(C1)NCc1ccccc1)N2c1ccc(C#N)c(c1)C(F)(F)F |r,@@:7|
Show InChI InChI=1S/C22H22F3N3/c23-22(24,25)21-12-20(7-6-16(21)13-26)28-18-8-9-19(28)11-17(10-18)27-14-15-4-2-1-3-5-15/h1-7,12,17-19,27H,8-11,14H2/t18-,19-/m0/s1
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n/an/a 233n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [3H]R1881 from pSG5-tagged human androgen receptor expressed in COS1 cells assessed as relative binding inhibition


J Med Chem 58: 1569-74 (2015)


Article DOI: 10.1021/jm501995n
BindingDB Entry DOI: 10.7270/Q24X59G2
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50073105
PNG
(CHEMBL3410855)
Show SMILES [H][C@]12CC[C@@]([H])(CC(C1)NS(=O)(=O)CC)N2c1ccc(C#N)c(c1)C(F)(F)F |r,@@:7|
Show InChI InChI=1S/C17H20F3N3O2S/c1-2-26(24,25)22-12-7-13-5-6-14(8-12)23(13)15-4-3-11(10-21)16(9-15)17(18,19)20/h3-4,9,12-14,22H,2,5-8H2,1H3/t13-,14-/m0/s1
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n/an/a 2.04E+3n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [3H]R1881 from pSG5-tagged human androgen receptor expressed in COS1 cells assessed as relative binding inhibition


J Med Chem 58: 1569-74 (2015)


Article DOI: 10.1021/jm501995n
BindingDB Entry DOI: 10.7270/Q24X59G2
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50073105
PNG
(CHEMBL3410855)
Show SMILES [H][C@]12CC[C@@]([H])(CC(C1)NS(=O)(=O)CC)N2c1ccc(C#N)c(c1)C(F)(F)F |r,@@:7|
Show InChI InChI=1S/C17H20F3N3O2S/c1-2-26(24,25)22-12-7-13-5-6-14(8-12)23(13)15-4-3-11(10-21)16(9-15)17(18,19)20/h3-4,9,12-14,22H,2,5-8H2,1H3/t13-,14-/m0/s1
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n/an/a 2.04E+3n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Antagonist activity against pSG5-tagged human androgen receptor expressed in COS1 cells assessed as reduction in receptor-mediated transcriptional ac...


J Med Chem 58: 1569-74 (2015)


Article DOI: 10.1021/jm501995n
BindingDB Entry DOI: 10.7270/Q24X59G2
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50073106
PNG
(CHEMBL3410854)
Show SMILES [H][C@]12CC[C@@]([H])(CC(C1)NS(C)(=O)=O)N2c1ccc(C#N)c(c1)C(F)(F)F |r,@@:7|
Show InChI InChI=1S/C16H18F3N3O2S/c1-25(23,24)21-11-6-12-4-5-13(7-11)22(12)14-3-2-10(9-20)15(8-14)16(17,18)19/h2-3,8,11-13,21H,4-7H2,1H3/t12-,13-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.65E+3n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [3H]R1881 from pSG5-tagged human androgen receptor expressed in COS1 cells assessed as relative binding inhibition


J Med Chem 58: 1569-74 (2015)


Article DOI: 10.1021/jm501995n
BindingDB Entry DOI: 10.7270/Q24X59G2
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50073106
PNG
(CHEMBL3410854)
Show SMILES [H][C@]12CC[C@@]([H])(CC(C1)NS(C)(=O)=O)N2c1ccc(C#N)c(c1)C(F)(F)F |r,@@:7|
Show InChI InChI=1S/C16H18F3N3O2S/c1-25(23,24)21-11-6-12-4-5-13(7-11)22(12)14-3-2-10(9-20)15(8-14)16(17,18)19/h2-3,8,11-13,21H,4-7H2,1H3/t12-,13-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.65E+3n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Antagonist activity against pSG5-tagged human androgen receptor expressed in COS1 cells assessed as reduction in receptor-mediated transcriptional ac...


J Med Chem 58: 1569-74 (2015)


Article DOI: 10.1021/jm501995n
BindingDB Entry DOI: 10.7270/Q24X59G2
More data for this
Ligand-Target Pair