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PDB code 2IHQ

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 6 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Androgen Receptor

  (258/259 > 99%)
(Homo sapiens (human))
BDBM18171
PNG
(4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(C#N)c3ccccc13)c2=O |r,wU:1.0,(-7.31,4.33,;-6.4,3.09,;-6.88,1.62,;-5.63,.72,;-4.39,1.62,;-4.86,3.09,;-3.62,3.99,;-3.62,5.53,;-2.37,3.09,;-.83,3.09,;.03,4.36,;1.57,4.25,;2.24,2.87,;3.78,2.76,;5.32,2.76,;1.38,1.59,;2.05,.21,;1.19,-1.07,;-.35,-.96,;-1.02,.43,;-.16,1.7,;-2.85,1.62,;-1.94,.38,)|
Show InChI InChI=1/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14,21-22H,7-8H2/t14-/s2
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PubMed
3.20 -48.0n/an/a 2.30n/an/a7.422



Bristol-Myers Squibb Company



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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor

  (258/259 > 99%)
(Homo sapiens (human))
BDBM18171
PNG
(4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(C#N)c3ccccc13)c2=O |r,wU:1.0,(-7.31,4.33,;-6.4,3.09,;-6.88,1.62,;-5.63,.72,;-4.39,1.62,;-4.86,3.09,;-3.62,3.99,;-3.62,5.53,;-2.37,3.09,;-.83,3.09,;.03,4.36,;1.57,4.25,;2.24,2.87,;3.78,2.76,;5.32,2.76,;1.38,1.59,;2.05,.21,;1.19,-1.07,;-.35,-.96,;-1.02,.43,;-.16,1.7,;-2.85,1.62,;-1.94,.38,)|
Show InChI InChI=1/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14,21-22H,7-8H2/t14-/s2
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3.20 -48.0n/an/a 2.30n/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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor

  (258/259 > 99%)
(Homo sapiens (human))
BDBM18171
PNG
(4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(C#N)c3ccccc13)c2=O |r,wU:1.0,(-7.31,4.33,;-6.4,3.09,;-6.88,1.62,;-5.63,.72,;-4.39,1.62,;-4.86,3.09,;-3.62,3.99,;-3.62,5.53,;-2.37,3.09,;-.83,3.09,;.03,4.36,;1.57,4.25,;2.24,2.87,;3.78,2.76,;5.32,2.76,;1.38,1.59,;2.05,.21,;1.19,-1.07,;-.35,-.96,;-1.02,.43,;-.16,1.7,;-2.85,1.62,;-1.94,.38,)|
Show InChI InChI=1/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14,21-22H,7-8H2/t14-/s2
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3.20n/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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor

  (258/259 > 99%)
(Homo sapiens (human))
BDBM18171
PNG
(4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(C#N)c3ccccc13)c2=O |r,wU:1.0,(-7.31,4.33,;-6.4,3.09,;-6.88,1.62,;-5.63,.72,;-4.39,1.62,;-4.86,3.09,;-3.62,3.99,;-3.62,5.53,;-2.37,3.09,;-.83,3.09,;.03,4.36,;1.57,4.25,;2.24,2.87,;3.78,2.76,;5.32,2.76,;1.38,1.59,;2.05,.21,;1.19,-1.07,;-.35,-.96,;-1.02,.43,;-.16,1.7,;-2.85,1.62,;-1.94,.38,)|
Show InChI InChI=1/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14,21-22H,7-8H2/t14-/s2
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3.20n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor

  (256/256 = 100%)
(Mus musculus)
BDBM18171
PNG
(4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(C#N)c3ccccc13)c2=O |r,wU:1.0,(-7.31,4.33,;-6.4,3.09,;-6.88,1.62,;-5.63,.72,;-4.39,1.62,;-4.86,3.09,;-3.62,3.99,;-3.62,5.53,;-2.37,3.09,;-.83,3.09,;.03,4.36,;1.57,4.25,;2.24,2.87,;3.78,2.76,;5.32,2.76,;1.38,1.59,;2.05,.21,;1.19,-1.07,;-.35,-.96,;-1.02,.43,;-.16,1.7,;-2.85,1.62,;-1.94,.38,)|
Show InChI InChI=1/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14,21-22H,7-8H2/t14-/s2
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n/an/an/an/a 2.30n/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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor

  (258/259 > 99%)
(Homo sapiens (human))
BDBM18171
PNG
(4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(C#N)c3ccccc13)c2=O |r,wU:1.0,(-7.31,4.33,;-6.4,3.09,;-6.88,1.62,;-5.63,.72,;-4.39,1.62,;-4.86,3.09,;-3.62,3.99,;-3.62,5.53,;-2.37,3.09,;-.83,3.09,;.03,4.36,;1.57,4.25,;2.24,2.87,;3.78,2.76,;5.32,2.76,;1.38,1.59,;2.05,.21,;1.19,-1.07,;-.35,-.96,;-1.02,.43,;-.16,1.7,;-2.85,1.62,;-1.94,.38,)|
Show InChI InChI=1/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14,21-22H,7-8H2/t14-/s2
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n/an/an/an/a 2.30n/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human AR


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

Similar Ligands in BindingDB*

Found 2 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Androgen Receptor

  (258/259 > 99%)
(Homo sapiens (human))
BDBM18172
PNG
(4-[(7S,7aR)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...)
Show SMILES O[C@H]1CCn2c1c(O)n(-c1ccc(C#N)c3ccccc13)c2=O |r,wD:1.0,(-7.31,4.33,;-6.4,3.09,;-6.88,1.62,;-5.63,.72,;-4.39,1.62,;-4.86,3.09,;-3.62,3.99,;-3.62,5.53,;-2.37,3.09,;-.83,3.09,;.03,4.36,;1.57,4.25,;2.24,2.87,;3.78,2.76,;5.32,2.76,;1.38,1.59,;2.05,.21,;1.19,-1.07,;-.35,-.96,;-1.02,.43,;-.16,1.7,;-2.85,1.62,;-1.94,.38,)|
Show InChI InChI=1/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14,21-22H,7-8H2/t14-/s2
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Article
PubMed
5.30 -46.8 60n/a 1.30E+3n/an/a7.422



Bristol-Myers Squibb Company



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...


Citation and Details
More data for this
Ligand-Target Pair
Androgen Receptor

  (258/259 > 99%)
(Homo sapiens (human))
BDBM18170
PNG
(4-{7-hydroxy-1,3-dioxo-hexahydro-1H-pyrrolo[1,2-a]...)
Show SMILES OC1CCn2c1c(O)n(-c1ccc(C#N)c3ccccc13)c2=O |(-7.31,4.33,;-6.4,3.09,;-6.88,1.62,;-5.63,.72,;-4.39,1.62,;-4.86,3.09,;-3.62,3.99,;-3.62,5.53,;-2.37,3.09,;-.83,3.09,;.03,4.36,;1.57,4.25,;2.24,2.87,;3.78,2.76,;5.32,2.76,;1.38,1.59,;2.05,.21,;1.19,-1.07,;-.35,-.96,;-1.02,.43,;-.16,1.7,;-2.85,1.62,;-1.94,.38,)|
Show InChI InChI=1/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14,21-22H,7-8H2
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Article
PubMed
5.5 -46.7n/an/a 6.30n/an/a7.422



Bristol-Myers Squibb Company



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...


Citation and Details
More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output