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3 similar compounds to monomer 50031880

Compile data set for download or QSAR
Wt: 504.7
BDBM50031899
Wt: 528.5
BDBM50031901
Wt: 504.7
BDBM50340469

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50031899,50031901,50340469   
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
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031899
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES CC(C)(C)c1ccc(c(NC(=O)[C@H]2CCC3C4CN=C5CC(=O)CC[C@]5(C)C4CC[C@]23C)c1)C(C)(C)C
Show InChI InChI=1S/C33H48N2O2/c1-30(2,3)20-9-10-25(31(4,5)6)27(17-20)35-29(37)26-12-11-23-22-19-34-28-18-21(36)13-15-33(28,8)24(22)14-16-32(23,26)7/h9-10,17,22-24,26H,11-16,18-19H2,1-8H3,(H,35,37)/t22?,23?,24?,26-,32+,33-/m1/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
5n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant steroid 5-alpha-reductase type I


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031901
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C27H30F6N2O2/c1-24-8-6-20-18(13-34-22-12-17(36)5-7-25(20,22)2)19(24)3-4-21(24)23(37)35-16-10-14(26(28,29)30)9-15(11-16)27(31,32)33/h9-11,18-21H,3-8,12-13H2,1-2H3,(H,35,37)/t18?,19?,20?,21-,24+,25-/m1/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
26n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant steroid 5-alpha-reductase type I


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50031901
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C27H30F6N2O2/c1-24-8-6-20-18(13-34-22-12-17(36)5-7-25(20,22)2)19(24)3-4-21(24)23(37)35-16-10-14(26(28,29)30)9-15(11-16)27(31,32)33/h9-11,18-21H,3-8,12-13H2,1-2H3,(H,35,37)/t18?,19?,20?,21-,24+,25-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.200n/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity measured on human steroid 5-alpha-reductase type 2


J Med Chem 38: 2621-7 (1995)


Article DOI: 10.1021/jm00014a015
BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase


(Mycobacterium tuberculosis)
BDBM50340469
PNG
((1S,3aS,3bS,9aR,9bS,11aS)-N-(2,5-di-tert-butylphen...)
Show SMILES CC(C)(C)c1ccc(c(NC(=O)[C@H]2CC[C@H]3[C@@H]4CN=C5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c1)C(C)(C)C
Show InChI InChI=1S/C33H48N2O2/c1-30(2,3)20-9-10-25(31(4,5)6)27(17-20)35-29(37)26-12-11-23-22-19-34-28-18-21(36)13-15-33(28,8)24(22)14-16-32(23,26)7/h9-10,17,22-24,26H,11-16,18-19H2,1-8H3,(H,35,37)/t22-,23-,24-,26+,32-,33+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.30E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase


Bioorg Med Chem Lett 21: 2216-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.004
BindingDB Entry DOI: 10.7270/Q2Z31ZXD
More data for this
Ligand-Target Pair