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BDBM50039257 (1S,9aR,11aS)-9a,11a-Dimethyl-1-(3-methyl-butyryl)-1,2,3,3a,3b,4,5,8,9,9a,9b,10,11,11a-tetradecahydro-cyclopenta[i]phenanthridin-7-one::9a,11a-Dimethyl-1-(3-methyl-butyryl)-1,2,3,3a,3b,4,5,8,9,9a,9b,10,11,11a-tetradecahydro-cyclopenta[i]phenanthridin-7-one::CHEMBL420020

SMILES: CC(C)CC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C

InChI Key: InChIKey=IPGUXKPRPBBMKG-PAJIOFOTSA-N

Data: 4 KI  1 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50039257   
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))
BDBM50039257
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-1-(3-methyl-butyryl)...)
Show SMILES CC(C)CC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C23H35NO2/c1-14(2)11-20(26)19-6-5-17-16-13-24-21-12-15(25)7-9-23(21,4)18(16)8-10-22(17,19)3/h14,16-19H,5-13H2,1-4H3/t16?,17?,18?,19-,22+,23-/m1/s1
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
0.0800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of type-2 human steroid 5-alpha-reductase.


Bioorg Med Chem Lett 6: 481-484 (1996)


Article DOI: 10.1016/0960-894X(96)00054-6
BindingDB Entry DOI: 10.7270/Q2BZ661K
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039257
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-1-(3-methyl-butyryl)...)
Show SMILES CC(C)CC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C23H35NO2/c1-14(2)11-20(26)19-6-5-17-16-13-24-21-12-15(25)7-9-23(21,4)18(16)8-10-22(17,19)3/h14,16-19H,5-13H2,1-4H3/t16?,17?,18?,19-,22+,23-/m1/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
9n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 microL after preincubation for 10 minutes


J Med Chem 36: 4313-5 (1994)


Article DOI: 10.1021/jm00078a022
BindingDB Entry DOI: 10.7270/Q2PK0F76
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039257
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-1-(3-methyl-butyryl)...)
Show SMILES CC(C)CC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C23H35NO2/c1-14(2)11-20(26)19-6-5-17-16-13-24-21-12-15(25)7-9-23(21,4)18(16)8-10-22(17,19)3/h14,16-19H,5-13H2,1-4H3/t16?,17?,18?,19-,22+,23-/m1/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
9n/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))
BDBM50039257
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-1-(3-methyl-butyryl)...)
Show SMILES CC(C)CC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C23H35NO2/c1-14(2)11-20(26)19-6-5-17-16-13-24-21-12-15(25)7-9-23(21,4)18(16)8-10-22(17,19)3/h14,16-19H,5-13H2,1-4H3/t16?,17?,18?,19-,22+,23-/m1/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
9n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of type-1 human steroid 5-alpha-reductase


Bioorg Med Chem Lett 6: 481-484 (1996)


Article DOI: 10.1016/0960-894X(96)00054-6
BindingDB Entry DOI: 10.7270/Q2BZ661K
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50039257
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-1-(3-methyl-butyryl)...)
Show SMILES CC(C)CC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C23H35NO2/c1-14(2)11-20(26)19-6-5-17-16-13-24-21-12-15(25)7-9-23(21,4)18(16)8-10-22(17,19)3/h14,16-19H,5-13H2,1-4H3/t16?,17?,18?,19-,22+,23-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.0800n/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 microL after preincubation for 10 minutes


J Med Chem 36: 4313-5 (1994)


Article DOI: 10.1021/jm00078a022
BindingDB Entry DOI: 10.7270/Q2PK0F76
More data for this
Ligand-Target Pair