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BDBM50332294 CHEMBL1287853::N-tert-butyl-3-(5-methyl-2-(4-(2-(pyrrolidin-1-yl)ethoxy)phenylamino)pyrimidin-4-ylamino)benzenesulfonamide::US10112907, Example 00018

SMILES: Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C

InChI Key: InChIKey=JOOXLOJCABQBSG-UHFFFAOYSA-N

Data: 13 IC50  443 Kd

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 456 hits for monomerid = 50332294   
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
Bromodomain testis-specific protein


(Homo sapiens (Human))
BDBM50332294
PNG
(CHEMBL1287853 | N-tert-butyl-3-(5-methyl-2-(4-(2-(...)
Show SMILES Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C
Show InChI InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
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n/an/a 340n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human BRDT bromodomain 1 (21 to 137 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated histon...


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50332294
PNG
(CHEMBL1287853 | N-tert-butyl-3-(5-methyl-2-(4-(2-(...)
Show SMILES Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C
Show InChI InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
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n/an/an/a 164n/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human His6-TEV protease-tagged BRD4 bromodomain 1 expressed in bacteria by isothermal titration calorimetric method


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50332294
PNG
(CHEMBL1287853 | N-tert-butyl-3-(5-methyl-2-(4-(2-(...)
Show SMILES Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C
Show InChI InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
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n/an/a 48n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of RET (unknown origin)


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50332294
PNG
(CHEMBL1287853 | N-tert-butyl-3-(5-methyl-2-(4-(2-(...)
Show SMILES Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C
Show InChI InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
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n/an/a 3n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50332294
PNG
(CHEMBL1287853 | N-tert-butyl-3-(5-methyl-2-(4-(2-(...)
Show SMILES Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C
Show InChI InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
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n/an/a 290n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human BRD4 bromodomain 1 (44 to 168 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated histon...


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50332294
PNG
(CHEMBL1287853 | N-tert-butyl-3-(5-methyl-2-(4-(2-(...)
Show SMILES Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C
Show InChI InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
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n/an/a 15n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of FLT3 (unknown origin)


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
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