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BDBM18173 4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrrolo[1,2-a]imidazolidin-2-yl]-2-chloro-3-methylbenzonitrile::BMS-564929::CHEMBL229264

SMILES: Cc1c(Cl)c(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N

InChI Key: InChIKey=ZHVQJONIPYDBTP-UEQNJFAPNA-N

Data: 5 KI  4 EC50

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 = 18173   
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
Androgen Receptor


(Homo sapiens (human))
BDBM18173
PNG
(4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...)
Show SMILES Cc1c(Cl)c(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N |r,wU:12.13,(.01,.36,;.81,1.67,;2.35,1.63,;3.09,.28,;3.16,2.94,;2.42,4.3,;.88,4.34,;.08,3.02,;-1.46,3.02,;-1.94,4.49,;-1.03,5.73,;-3.48,4.49,;-4.72,5.39,;-4.72,6.93,;-5.97,4.49,;-5.5,3.02,;-3.95,3.02,;-2.71,2.12,;-2.71,.58,;4.7,2.9,;6.24,2.9,)|
Show InChI InChI=1/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/t10-/s2
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Article
PubMed
1.40 -11.9n/an/a 0.700n/an/a7.422



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 50: 3015-3025 (2007)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18173
PNG
(4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...)
Show SMILES Cc1c(Cl)c(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N |r,wU:12.13,(.01,.36,;.81,1.67,;2.35,1.63,;3.09,.28,;3.16,2.94,;2.42,4.3,;.88,4.34,;.08,3.02,;-1.46,3.02,;-1.94,4.49,;-1.03,5.73,;-3.48,4.49,;-4.72,5.39,;-4.72,6.93,;-5.97,4.49,;-5.5,3.02,;-3.95,3.02,;-2.71,2.12,;-2.71,.58,;4.7,2.9,;6.24,2.9,)|
Show InChI InChI=1/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/t10-/s2
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2.10n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18173
PNG
(4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...)
Show SMILES Cc1c(Cl)c(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N |r,wU:12.13,(.01,.36,;.81,1.67,;2.35,1.63,;3.09,.28,;3.16,2.94,;2.42,4.3,;.88,4.34,;.08,3.02,;-1.46,3.02,;-1.94,4.49,;-1.03,5.73,;-3.48,4.49,;-4.72,5.39,;-4.72,6.93,;-5.97,4.49,;-5.5,3.02,;-3.95,3.02,;-2.71,2.12,;-2.71,.58,;4.7,2.9,;6.24,2.9,)|
Show InChI InChI=1/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/t10-/s2
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2.10n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18173
PNG
(4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...)
Show SMILES Cc1c(Cl)c(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N |r,wU:12.13,(.01,.36,;.81,1.67,;2.35,1.63,;3.09,.28,;3.16,2.94,;2.42,4.3,;.88,4.34,;.08,3.02,;-1.46,3.02,;-1.94,4.49,;-1.03,5.73,;-3.48,4.49,;-4.72,5.39,;-4.72,6.93,;-5.97,4.49,;-5.5,3.02,;-3.95,3.02,;-2.71,2.12,;-2.71,.58,;4.7,2.9,;6.24,2.9,)|
Show InChI InChI=1/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/t10-/s2
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Article
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2.11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human androgen receptor in MDA453 cells


Bioorg Med Chem Lett 17: 4487-90 (2007)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18173
PNG
(4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...)
Show SMILES Cc1c(Cl)c(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N |r,wU:12.13,(.01,.36,;.81,1.67,;2.35,1.63,;3.09,.28,;3.16,2.94,;2.42,4.3,;.88,4.34,;.08,3.02,;-1.46,3.02,;-1.94,4.49,;-1.03,5.73,;-3.48,4.49,;-4.72,5.39,;-4.72,6.93,;-5.97,4.49,;-5.5,3.02,;-3.95,3.02,;-2.71,2.12,;-2.71,.58,;4.7,2.9,;6.24,2.9,)|
Show InChI InChI=1/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/t10-/s2
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Article
PubMed
14 -10.6n/an/a 7.80n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)

More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18173
PNG
(4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...)
Show SMILES Cc1c(Cl)c(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N |r,wU:12.13,(.01,.36,;.81,1.67,;2.35,1.63,;3.09,.28,;3.16,2.94,;2.42,4.3,;.88,4.34,;.08,3.02,;-1.46,3.02,;-1.94,4.49,;-1.03,5.73,;-3.48,4.49,;-4.72,5.39,;-4.72,6.93,;-5.97,4.49,;-5.5,3.02,;-3.95,3.02,;-2.71,2.12,;-2.71,.58,;4.7,2.9,;6.24,2.9,)|
Show InChI InChI=1/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/t10-/s2
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Article
PubMed
n/an/an/an/a 0.700n/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)

More data for this
Ligand-Target Pair
Androgen Receptor


(Mus musculus)
BDBM18173
PNG
(4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...)
Show SMILES Cc1c(Cl)c(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N |r,wU:12.13,(.01,.36,;.81,1.67,;2.35,1.63,;3.09,.28,;3.16,2.94,;2.42,4.3,;.88,4.34,;.08,3.02,;-1.46,3.02,;-1.94,4.49,;-1.03,5.73,;-3.48,4.49,;-4.72,5.39,;-4.72,6.93,;-5.97,4.49,;-5.5,3.02,;-3.95,3.02,;-2.71,2.12,;-2.71,.58,;4.7,2.9,;6.24,2.9,)|
Show InChI InChI=1/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/t10-/s2
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PubMed
n/an/an/an/a 0.440n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor in mouse C2C12 cells by receptor transactivation assay


Bioorg Med Chem Lett 17: 4487-90 (2007)

More data for this
Ligand-Target Pair