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Compile Data Set for Download or QSAR

Found 6 hits from College of Chemical and Environmental Engineering   
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
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50334788
PNG
((17beta-(N-tert-butylcarbamoyl)-4-aza-5alpha-andro...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
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Article
PubMed
n/an/a 35n/an/an/an/an/an/a



College of Chemical and Environmental Engineering

Curated by ChEMBL


Assay Description
Inhibition of human prostate 5alpha-reductase type 2 assessed as formation dihydrotestosterone from [4-14C] testosterone


Bioorg Med Chem Lett 21: 475-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.112
BindingDB Entry DOI: 10.7270/Q22B8Z9B
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50334789
PNG
((4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-2-oxo-1,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C=C(CC[C@]34C)C(O)=O)[C@@H]1CCC(=O)N2
Show InChI InChI=1S/C20H27NO3/c1-19-9-7-12(18(23)24)11-13(19)3-4-14-15(19)8-10-20(2)16(14)5-6-17(22)21-20/h3,11,14-16H,4-10H2,1-2H3,(H,21,22)(H,23,24)/t14-,15+,16+,19+,20+/m1/s1
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Article
PubMed
n/an/a 71n/an/an/an/an/an/a



College of Chemical and Environmental Engineering

Curated by ChEMBL


Assay Description
Inhibition of human prostate 5alpha-reductase type 2 assessed as formation dihydrotestosterone from [4-14C] testosterone


Bioorg Med Chem Lett 21: 475-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.112
BindingDB Entry DOI: 10.7270/Q22B8Z9B
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50334791
PNG
((4aS,4bR,10bS,12aS)-12a-methyl-2-oxo-1,2,3,4,4a,4b...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(O)(=O)=O)ccc34)[C@@H]1CCC(=O)N2
Show InChI InChI=1S/C18H23NO5S/c1-18-9-8-14-13-5-3-12(24-25(21,22)23)10-11(13)2-4-15(14)16(18)6-7-17(20)19-18/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,19,20)(H,21,22,23)/t14-,15-,16+,18+/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



College of Chemical and Environmental Engineering

Curated by ChEMBL


Assay Description
Inhibition of human prostate 5alpha-reductase type 2 assessed as formation dihydrotestosterone from [4-14C] testosterone


Bioorg Med Chem Lett 21: 475-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.112
BindingDB Entry DOI: 10.7270/Q22B8Z9B
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50334790
PNG
((4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-3,4,4a,4b...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC(=O)N2
Show InChI InChI=1S/C18H23NO2/c1-18-9-8-14-13-5-3-12(20)10-11(13)2-4-15(14)16(18)6-7-17(21)19-18/h3,5,10,14-16,20H,2,4,6-9H2,1H3,(H,19,21)/t14-,15-,16+,18+/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



College of Chemical and Environmental Engineering

Curated by ChEMBL


Assay Description
Inhibition of human prostate 5alpha-reductase type 2 assessed as formation dihydrotestosterone from [4-14C] testosterone


Bioorg Med Chem Lett 21: 475-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.112
BindingDB Entry DOI: 10.7270/Q22B8Z9B
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50185750
PNG
(CHEMBL3824229)
Show SMILES Cc1nc(Nc2nc(=O)cc(CSc3nnnn3-c3ccccc3)[nH]2)nc2ccccc12
Show InChI InChI=1S/C21H17N9OS/c1-13-16-9-5-6-10-17(16)24-19(22-13)26-20-23-14(11-18(31)25-20)12-32-21-27-28-29-30(21)15-7-3-2-4-8-15/h2-11H,12H2,1H3,(H2,22,23,24,25,26,31)
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Article
PubMed
n/an/a 1.03E+4n/an/an/an/an/an/a



College of Chemical and Environmental Engineering

Curated by ChEMBL


Assay Description
Inhibition of PRC2 EZH2 sub unit (unknown origin) assessed as inhibition of SAM-mediated methyl transfer process preincubated for 15 mins followed by...


Bioorg Med Chem Lett 26: 3813-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.018
BindingDB Entry DOI: 10.7270/Q23N259Z
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50185751
PNG
(CHEMBL1602143)
Show SMILES COc1ccc2nc(Nc3nc(O)cc(CSc4nnnn4-c4ccccc4)n3)nc(C)c2c1
Show InChI InChI=1S/C22H19N9O2S/c1-13-17-11-16(33-2)8-9-18(17)25-20(23-13)27-21-24-14(10-19(32)26-21)12-34-22-28-29-30-31(22)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H2,23,24,25,26,27,32)
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 2.26E+4n/an/an/an/an/an/a



College of Chemical and Environmental Engineering

Curated by ChEMBL


Assay Description
Inhibition of PRC2 EZH2 sub unit (unknown origin) assessed as inhibition of SAM-mediated methyl transfer process preincubated for 15 mins followed by...


Bioorg Med Chem Lett 26: 3813-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.018
BindingDB Entry DOI: 10.7270/Q23N259Z
More data for this
Ligand-Target Pair