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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 2245   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Androgen Receptor


(Homo sapiens (Human))
BDBM18161
PNG
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H30O2/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/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
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Article
PubMed
0.200 -57.6n/an/a 5.10n/an/a7.437



Ligand Pharmaceuticals Inc



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


J Med Chem 50: 5049-52 (2007)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q29Z935Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM18522
PNG
(6-(1-Pyrrolidine)quinolin-2(1H)-one, 6a | 6-[(2R,5...)
Show SMILES C[C@@H]1CC[C@H]([C@@H](O)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C17H16F6N2O2/c1-8-2-5-13(15(27)17(21,22)23)25(8)9-3-4-12-10(6-9)11(16(18,19)20)7-14(26)24-12/h3-4,6-8,13,15,27H,2,5H2,1H3,(H,24,26)/t8-,13-,15-/m1/s1
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1.5 -52.4n/an/a 7.10n/an/a7.437



Ligand Pharmaceuticals Inc



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


J Med Chem 50: 5049-52 (2007)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q29Z935Z
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18524
PNG
(6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromet...)
Show SMILES FC(F)(F)CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C14H9F9N2O/c15-12(16,17)5-25(6-13(18,19)20)7-1-2-10-8(3-7)9(14(21,22)23)4-11(26)24-10/h1-4H,5-6H2,(H,24,26)
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PubMed
4.60 -49.5n/an/a 0.200n/an/a7.437



Ligand Pharmaceuticals Inc



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


J Med Chem 50: 5049-52 (2007)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q29Z935Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM18523
PNG
(6-(1-Pyrrolidine)quinolin-2(1H)-one, 6b | 6-[(2R,5...)
Show SMILES C[C@@H]1CC[C@H]([C@H](O)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C17H16F6N2O2/c1-8-2-5-13(15(27)17(21,22)23)25(8)9-3-4-12-10(6-9)11(16(18,19)20)7-14(26)24-12/h3-4,6-8,13,15,27H,2,5H2,1H3,(H,24,26)/t8-,13-,15+/m1/s1
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PubMed
7.60 -48.2n/an/a 8.40n/an/a7.437



Ligand Pharmaceuticals Inc



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


J Med Chem 50: 5049-52 (2007)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q29Z935Z
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18521
PNG
(6-(1-Pyrrolidine)quinolin-2(1H)-one, 4f | 6-[(2R,5...)
Show SMILES C[C@@H]1CC[C@H](CCl)N1c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C16H16ClF3N2O/c1-9-2-3-11(8-17)22(9)10-4-5-14-12(6-10)13(16(18,19)20)7-15(23)21-14/h4-7,9,11H,2-3,8H2,1H3,(H,21,23)/t9-,11-/m1/s1
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10 -47.5n/an/a 12n/an/a7.437



Ligand Pharmaceuticals Inc



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


J Med Chem 50: 5049-52 (2007)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q29Z935Z
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18518
PNG
(6-(1-Pyrrolidine)quinolin-2(1H)-one, 4c | 6-[(2R,5...)
Show SMILES C[C@H]1CC[C@@H](C)N1c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C16H17F3N2O/c1-9-3-4-10(2)21(9)11-5-6-14-12(7-11)13(16(17,18)19)8-15(22)20-14/h5-10H,3-4H2,1-2H3,(H,20,22)/t9-,10+
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19 -45.8n/an/a 2.60n/an/a7.437



Ligand Pharmaceuticals Inc



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


J Med Chem 50: 5049-52 (2007)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q29Z935Z
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18519
PNG
(6-(1-Pyrrolidine)quinolin-2(1H)-one, 4d (+/-) | 6-...)
Show SMILES C[C@@H]1CC[C@@H](C)N1c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C16H17F3N2O/c1-9-3-4-10(2)21(9)11-5-6-14-12(7-11)13(16(17,18)19)8-15(22)20-14/h5-10H,3-4H2,1-2H3,(H,20,22)/t9-,10-/m1/s1
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43 -43.7n/an/a 48n/an/a7.437



Ligand Pharmaceuticals Inc



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


J Med Chem 50: 5049-52 (2007)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q29Z935Z
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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Article
PubMed
70 -42.5 128n/an/an/an/a7.437



Ligand Pharmaceuticals Inc



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


J Med Chem 50: 5049-52 (2007)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q29Z935Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM18520
PNG
(6-(1-Pyrrolidine)quinolin-2(1H)-one, 4e | 6-[(2R,5...)
Show SMILES C[C@@H]1CC[C@H](CO)N1c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C16H17F3N2O2/c1-9-2-3-11(8-22)21(9)10-4-5-14-12(6-10)13(16(17,18)19)7-15(23)20-14/h4-7,9,11,22H,2-3,8H2,1H3,(H,20,23)/t9-,11-/m1/s1
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70 -42.5n/an/a 21n/an/a7.437



Ligand Pharmaceuticals Inc



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


J Med Chem 50: 5049-52 (2007)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q29Z935Z
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18517
PNG
(6-(1-Pyrrolidine)quinolin-2(1H)-one, 4b(+/-) | 6-(...)
Show SMILES CC1CCCN1c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C15H15F3N2O/c1-9-3-2-6-20(9)10-4-5-13-11(7-10)12(15(16,17)18)8-14(21)19-13/h4-5,7-9H,2-3,6H2,1H3,(H,19,21)
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72 -42.4n/an/a 13n/an/a7.437



Ligand Pharmaceuticals Inc



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


J Med Chem 50: 5049-52 (2007)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q29Z935Z
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18516
PNG
(6-(1-Pyrrolidine)quinolin-2(1H)-one, 4a | 6-(pyrro...)
Show SMILES FC(F)(F)c1cc(=O)[nH]c2ccc(cc12)N1CCCC1
Show InChI InChI=1S/C14H13F3N2O/c15-14(16,17)11-8-13(20)18-12-4-3-9(7-10(11)12)19-5-1-2-6-19/h3-4,7-8H,1-2,5-6H2,(H,18,20)
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1.70E+3 -34.3 25n/an/an/an/a7.437



Ligand Pharmaceuticals Inc



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


J Med Chem 50: 5049-52 (2007)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q29Z935Z
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50306682
PNG
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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Article
PubMed
n/an/a>2n/an/an/an/an/an/a



Ligand Pharmaceuticals Inc



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


J Med Chem 50: 5049-52 (2007)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q29Z935Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)