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BDBM50039293 (1S,9aR,11aS)-9a,11a-Dimethyl-1-(morpholine-4-carbonyl)-1,2,3,3a,3b,4,5,8,9,9a,9b,10,11,11a-tetradecahydro-cyclopenta[i]phenanthridin-7-one::9a,11a-Dimethyl-1-(morpholine-4-carbonyl)-1,2,3,3a,3b,4,5,8,9,9a,9b,10,11,11a-tetradecahydro-cyclopenta[i]phenanthridin-7-one::CHEMBL24291

SMILES: C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)N1CCOCC1

InChI Key: InChIKey=KHIHAGSEMMQNCV-PAJIOFOTSA-N

Data: 4 KI  3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50039293   
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
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type I


(Homo sapiens (Human))
BDBM50039293
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-1-(morpholine-4-carb...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)N1CCOCC1
Show InChI InChI=1S/C23H34N2O3/c1-22-8-6-18-16(14-24-20-13-15(26)5-7-23(18,20)2)17(22)3-4-19(22)21(27)25-9-11-28-12-10-25/h16-19H,3-14H2,1-2H3/t16?,17?,18?,19-,22+,23-/m1/s1
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190n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Binding affinity for 3-beta-hydroxysteroid dehydrogenase


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039293
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-1-(morpholine-4-carb...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)N1CCOCC1
Show InChI InChI=1S/C23H34N2O3/c1-22-8-6-18-16(14-24-20-13-15(26)5-7-23(18,20)2)17(22)3-4-19(22)21(27)25-9-11-28-12-10-25/h16-19H,3-14H2,1-2H3/t16?,17?,18?,19-,22+,23-/m1/s1
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2.20E+3n/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))
BDBM50039293
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-1-(morpholine-4-carb...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)N1CCOCC1
Show InChI InChI=1S/C23H34N2O3/c1-22-8-6-18-16(14-24-20-13-15(26)5-7-23(18,20)2)17(22)3-4-19(22)21(27)25-9-11-28-12-10-25/h16-19H,3-14H2,1-2H3/t16?,17?,18?,19-,22+,23-/m1/s1
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2.20E+3n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Binding affinity for human 5 alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039293
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-1-(morpholine-4-carb...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)N1CCOCC1
Show InChI InChI=1S/C23H34N2O3/c1-22-8-6-18-16(14-24-20-13-15(26)5-7-23(18,20)2)17(22)3-4-19(22)21(27)25-9-11-28-12-10-25/h16-19H,3-14H2,1-2H3/t16?,17?,18?,19-,22+,23-/m1/s1
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2.20E+3n/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))
BDBM50039293
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-1-(morpholine-4-carb...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)N1CCOCC1
Show InChI InChI=1S/C23H34N2O3/c1-22-8-6-18-16(14-24-20-13-15(26)5-7-23(18,20)2)17(22)3-4-19(22)21(27)25-9-11-28-12-10-25/h16-19H,3-14H2,1-2H3/t16?,17?,18?,19-,22+,23-/m1/s1
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n/an/a 7.10n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Binding affinity for human 5-alpha reductase 2 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50039293
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-1-(morpholine-4-carb...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)N1CCOCC1
Show InChI InChI=1S/C23H34N2O3/c1-22-8-6-18-16(14-24-20-13-15(26)5-7-23(18,20)2)17(22)3-4-19(22)21(27)25-9-11-28-12-10-25/h16-19H,3-14H2,1-2H3/t16?,17?,18?,19-,22+,23-/m1/s1
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n/an/a 7.10n/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))
BDBM50039293
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-1-(morpholine-4-carb...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)N1CCOCC1
Show InChI InChI=1S/C23H34N2O3/c1-22-8-6-18-16(14-24-20-13-15(26)5-7-23(18,20)2)17(22)3-4-19(22)21(27)25-9-11-28-12-10-25/h16-19H,3-14H2,1-2H3/t16?,17?,18?,19-,22+,23-/m1/s1
PDB

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Article
PubMed
n/an/a 7.10n/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