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Compile Data Set for Download or QSAR

Found 9 hits of kd data for polymerid = 50006449   
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
Transcription activator BRG1


(Homo sapiens)
BDBM50182280
PNG
(CHEMBL3819245)
Show SMILES Oc1ccccc1C(=O)\C=C\N1CCc2c(C1)ncnc2NC1CC1
Show InChI InChI=1S/C19H20N4O2/c24-17-4-2-1-3-15(17)18(25)8-10-23-9-7-14-16(11-23)20-12-21-19(14)22-13-5-6-13/h1-4,8,10,12-13,24H,5-7,9,11H2,(H,20,21,22)/b10-8+
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n/an/an/a 49n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human SMARCA4 expressed in BL21 (DE3)-R3-BirA cells by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
Transcription activator BRG1


(Homo sapiens)
BDBM50158688
PNG
(CHEMBL3752911)
Show SMILES Oc1ccccc1C(=O)\C=C\N1C[C@H]2C[C@@H]1CN2c1ccccn1
Show InChI InChI=1S/C19H19N3O2/c23-17-6-2-1-5-16(17)18(24)8-10-21-12-15-11-14(21)13-22(15)19-7-3-4-9-20-19/h1-10,14-15,23H,11-13H2/b10-8+/t14-,15-/m1/s1
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n/an/an/a 89n/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to SMARCA4 (unknown origin) by isothermal titration calorimetric analysis


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transcription activator BRG1


(Homo sapiens)
BDBM50158688
PNG
(CHEMBL3752911)
Show SMILES Oc1ccccc1C(=O)\C=C\N1C[C@H]2C[C@@H]1CN2c1ccccn1
Show InChI InChI=1S/C19H19N3O2/c23-17-6-2-1-5-16(17)18(24)8-10-21-12-15-11-14(21)13-22(15)19-7-3-4-9-20-19/h1-10,14-15,23H,11-13H2/b10-8+/t14-,15-/m1/s1
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n/an/an/a 89n/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged human recombinant SMARCA4 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by VP-ITC microcalorime...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transcription activator BRG1


(Homo sapiens)
BDBM50158688
PNG
(CHEMBL3752911)
Show SMILES Oc1ccccc1C(=O)\C=C\N1C[C@H]2C[C@@H]1CN2c1ccccn1
Show InChI InChI=1S/C19H19N3O2/c23-17-6-2-1-5-16(17)18(24)8-10-21-12-15-11-14(21)13-22(15)19-7-3-4-9-20-19/h1-10,14-15,23H,11-13H2/b10-8+/t14-,15-/m1/s1
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n/an/an/a<100n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human SMARCA4 expressed in BL21 (DE3)-R3-BirA cells by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transcription activator BRG1


(Homo sapiens)
BDBM50184979
PNG
(CHEMBL3822689)
Show SMILES CN1CCN(CC1)\C=C1/CCn2c1nc(=O)c1c(Cl)cccc21
Show InChI InChI=1S/C17H19ClN4O/c1-20-7-9-21(10-8-20)11-12-5-6-22-14-4-2-3-13(18)15(14)17(23)19-16(12)22/h2-4,11H,5-10H2,1H3/b12-11+
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n/an/an/a 417n/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged human recombinant SMARCA4 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by VP-ITC microcalorime...


Citation and Details
More data for this
Ligand-Target Pair
Transcription activator BRG1


(Homo sapiens)
BDBM50184981
PNG
(CHEMBL3823055)
Show SMILES CCC(CC)\C=C1/CCn2c1nc(=O)c1c(Cl)cccc21
Show InChI InChI=1S/C17H19ClN2O/c1-3-11(4-2)10-12-8-9-20-14-7-5-6-13(18)15(14)17(21)19-16(12)20/h5-7,10-11H,3-4,8-9H2,1-2H3/b12-10+
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n/an/an/a 2.03E+3n/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged human recombinant SMARCA4 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by VP-ITC microcalorime...


Citation and Details
More data for this
Ligand-Target Pair
Transcription activator BRG1


(Homo sapiens)
BDBM50092310
PNG
(CHEMBL3581661 | US9675697, Cpd. No. 23)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)[nH]nc3C3CC3)c21
Show InChI InChI=1S/C24H23N5O2/c1-11-21(23(28-27-11)14-5-6-14)24-22-15-10-19(30-4)16(20-12(2)29-31-13(20)3)9-18(15)26-17(22)7-8-25-24/h7-10,14,26H,5-6H2,1-4H3,(H,27,28)
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n/an/an/a>1.00E+4n/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated BRG1 (59 to 180 amino acid residues) (unknown origin) expressed in Rosetta2 cells by bio-layer interferometry method


J Med Chem 58: 4927-39 (2015)

More data for this
Ligand-Target Pair
Transcription activator BRG1


(Homo sapiens)
BDBM50148271
PNG
(CHEMBL3769590)
Show SMILES CCCOc1ccn2c(cc(-c3cccc(OC)c3)c2c1)C(C)=O
Show InChI InChI=1S/C20H21NO3/c1-4-10-24-17-8-9-21-19(14(2)22)13-18(20(21)12-17)15-6-5-7-16(11-15)23-3/h5-9,11-13H,4,10H2,1-3H3
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n/an/an/a 1.58E+4n/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to SMARCA4 in human HUT78 cell extract by chemoproteomic competition binding assay


Citation and Details
More data for this
Ligand-Target Pair
Transcription activator BRG1


(Homo sapiens)
BDBM50098311
PNG
(CHEMBL3590408)
Show SMILES CN1CC[C@@H](Nc2ncc(-c3cncc(C)c3)c3cc(C)c(=O)[nH]c23)[C@@H](C1)OCC1CCS(=O)(=O)CC1
Show InChI InChI=1S/C27H35N5O4S/c1-17-10-20(13-28-12-17)22-14-29-26(25-21(22)11-18(2)27(33)31-25)30-23-4-7-32(3)15-24(23)36-16-19-5-8-37(34,35)9-6-19/h10-14,19,23-24H,4-9,15-16H2,1-3H3,(H,29,30)(H,31,33)/t23-,24-/m1/s1
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n/an/an/a 2.00E+4n/an/an/an/an/a



¿Cellzome GmbH, Molecular Discovery Research, GlaxoSmithKline, Meyerhofstrasse 1, 69117 Heidelberg, Germany.

Curated by ChEMBL


Assay Description
Binding affinity to SMARCA4 in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay


J Med Chem 58: 6151-78 (2015)

More data for this
Ligand-Target Pair