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2 similar compounds to monomer 50039288

Compile data set for download or QSAR
Wt: 462.6
BDBM50039262
Wt: 522.7
BDBM50039305

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50039262,50039305   
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))
BDBM50039305
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-5-propyl-2,3,3...)
Show SMILES CCCN1CC2C3CC[C@H](C(=O)NC(c4ccccc4)c4ccccc4)[C@@]3(C)CCC2[C@@]2(C)C=CC(=O)C=C12
Show InChI InChI=1S/C35H42N2O2/c1-4-21-37-23-27-28-15-16-30(34(28,2)20-18-29(27)35(3)19-17-26(38)22-31(35)37)33(39)36-32(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-14,17,19,22,27-30,32H,4,15-16,18,20-21,23H2,1-3H3,(H,36,39)/t27?,28?,29?,30-,34+,35-/m1/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
340n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039262
PNG
((1S,9aR,11aS)-5-Benzyl-9a,11a-dimethyl-7-oxo-2,3,3...)
Show SMILES CCN(CC)C(=O)[C@H]1CCC2C3CN(Cc4ccccc4)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C30H42N2O2/c1-5-31(6-2)28(34)26-13-12-24-23-20-32(19-21-10-8-7-9-11-21)27-18-22(33)14-16-30(27,4)25(23)15-17-29(24,26)3/h7-11,18,23-26H,5-6,12-17,19-20H2,1-4H3/t23?,24?,25?,26-,29+,30-/m1/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.00E+4n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50039262
PNG
((1S,9aR,11aS)-5-Benzyl-9a,11a-dimethyl-7-oxo-2,3,3...)
Show SMILES CCN(CC)C(=O)[C@H]1CCC2C3CN(Cc4ccccc4)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C30H42N2O2/c1-5-31(6-2)28(34)26-13-12-24-23-20-32(19-21-10-8-7-9-11-21)27-18-22(33)14-16-30(27,4)25(23)15-17-29(24,26)3/h7-11,18,23-26H,5-6,12-17,19-20H2,1-4H3/t23?,24?,25?,26-,29+,30-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 40n/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 2 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50039305
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-5-propyl-2,3,3...)
Show SMILES CCCN1CC2C3CC[C@H](C(=O)NC(c4ccccc4)c4ccccc4)[C@@]3(C)CCC2[C@@]2(C)C=CC(=O)C=C12
Show InChI InChI=1S/C35H42N2O2/c1-4-21-37-23-27-28-15-16-30(34(28,2)20-18-29(27)35(3)19-17-26(38)22-31(35)37)33(39)36-32(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-14,17,19,22,27-30,32H,4,15-16,18,20-21,23H2,1-3H3,(H,36,39)/t27?,28?,29?,30-,34+,35-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.30n/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 2 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair