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BDBM50178612 (S)-4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)-N-(4-methyl-3-(4-(pyrimidin-5-yl)pyrimidin-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide::4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)-N-(4-methyl-3-(4-(pyrimidin-5-yl)pyrimidin-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide::CHEMBL206834::N-[3-(4,5'-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL]-4-{[(3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]METHYL}-3-(TRIFLUOROMETHYL)BENZAMIDE

SMILES: CN(C)[C@H]1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cncnc3)c2)C1

InChI Key: InChIKey=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N

Data: 3 IC50

PDB links: 1 PDB ID matches 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 3 hits for monomerid = 50178612   
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
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM50178612
PNG
((S)-4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)-N...)
Show SMILES CN(C)[C@H]1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cncnc3)c2)C1
Show InChI InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1
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Article
PubMed
n/an/a 26n/an/an/an/an/an/a



Nippon Shinyaku Co. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human Abl kinase expressed in Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50178612
PNG
((S)-4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)-N...)
Show SMILES CN(C)[C@H]1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cncnc3)c2)C1
Show InChI InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



The First People's Hospital of Hangzhou

Curated by ChEMBL


Assay Description
Inhibition of BCR-ABL kinase (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))
BDBM50178612
PNG
((S)-4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)-N...)
Show SMILES CN(C)[C@H]1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cncnc3)c2)C1
Show InChI InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1
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PC sid
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Article
PubMed
n/an/a 11n/an/an/an/an/an/a



Nippon Shinyaku Co. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human Lyn kinase expressed in Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair