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BDBM50148732 17-ethynyl-17beta-hydroxyestr-4-en-3-one::17alpha-ethinyl-19-nortestosterone::17alpha-ethinylestra-4-en-17beta-ol-3-one::17alpha-ethynyl-19-nor-4-androsten-17beta-ol-3-one::17beta-hydroxy-19-norpregn-4-en-20-yn-3-one::19-Nor-17alpha-ethynyl-17beta-hydroxy-4-androsten-3-one::19-Norethisterone::19-nor-17alpha-ethynyltestosterone::4-estren-17alpha-ethynyl-17beta-ol-3-one::CHEMBL1162::Micronor::NORETHINDRONE::Norethisteron::Primolut-N::norethisterone

SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C

InChI Key: InChIKey=VIKNJXKGJWUCNN-XGXHKTLJSA-N

Data: 1 KI  2 IC50  2 Kd  1 EC50

PDB links: 2 PDB IDs match this monomer.

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 6 hits for monomerid = 50148732   
Target
(Institution)
LigandTarget
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
Progesterone receptor


(Homo sapiens (Human))
BDBM50148732
PNG
(17-ethynyl-17beta-hydroxyestr-4-en-3-one | 17alpha...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C |t:8|
Show InChI InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
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KEGG

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PubMed
1.90n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.


J Med Chem 41: 303-10 (1998)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Progesterone receptor


(Homo sapiens (Human))
BDBM50148732
PNG
(17-ethynyl-17beta-hydroxyestr-4-en-3-one | 17alpha...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C |t:8|
Show InChI InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
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n/an/an/an/a 2.20n/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonistic activity was measured for modulation of hPR-B (human progesterone receptor) in co-transfected CV-1 cells.


J Med Chem 41: 303-10 (1998)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Testis-specific androgen-binding protein


(Homo sapiens)
BDBM50148732
PNG
(17-ethynyl-17beta-hydroxyestr-4-en-3-one | 17alpha...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C |t:8|
Show InChI InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
PDB
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PubMed
n/an/an/a 11n/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin


J Med Chem 51: 2047-56 (2008)

More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50148732
PNG
(17-ethynyl-17beta-hydroxyestr-4-en-3-one | 17alpha...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C |t:8|
Show InChI InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
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PubMed
n/an/an/a 0.400n/an/an/an/an/a



GlaxoSmithKline Inc.

Curated by ChEMBL


Assay Description
Dissociation constant for progesterone receptor


J Med Chem 47: 3381-7 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50148732
PNG
(17-ethynyl-17beta-hydroxyestr-4-en-3-one | 17alpha...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C |t:8|
Show InChI InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
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KEGG

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n/an/a 120n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)


J Med Chem 48: 5666-74 (2005)

More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50148732
PNG
(17-ethynyl-17beta-hydroxyestr-4-en-3-one | 17alpha...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C |t:8|
Show InChI InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
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CHEMBL
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Article
PubMed
n/an/a 3.20n/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testost...


J Med Chem 38: 4880-4 (1996)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)