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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase ABL1' and Ligand = 'BDBM50538442'   
Target/Host
(Institution)
LigandTarget/Host
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
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50538442
PNG
(CHEMBL4638981)
Show SMILES Cc1ccc(cc1C#Cc1cnc2cccnn12)C(=O)Nc1ccc(CN2Cc3cn[nH]c3C2)c(Cl)c1
Show InChI InChI=1S/C28H22ClN7O/c1-18-4-5-20(11-19(18)7-9-24-14-30-27-3-2-10-32-36(24)27)28(37)33-23-8-6-21(25(29)12-23)15-35-16-22-13-31-34-26(22)17-35/h2-6,8,10-14H,15-17H2,1H3,(H,31,34)(H,33,37)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.30n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of ABL1 (unknown origin) assessed as residual activity incubated for 5 mins in presence of [gamma-33ATP] by scintillation counting based r...


ACS Med Chem Lett 11: 491-496 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00612
BindingDB Entry DOI: 10.7270/Q2377D68
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50538442
PNG
(CHEMBL4638981)
Show SMILES Cc1ccc(cc1C#Cc1cnc2cccnn12)C(=O)Nc1ccc(CN2Cc3cn[nH]c3C2)c(Cl)c1
Show InChI InChI=1S/C28H22ClN7O/c1-18-4-5-20(11-19(18)7-9-24-14-30-27-3-2-10-32-36(24)27)28(37)33-23-8-6-21(25(29)12-23)15-35-16-22-13-31-34-26(22)17-35/h2-6,8,10-14H,15-17H2,1H3,(H,31,34)(H,33,37)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.30n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human ABL1 assessed as residual activity using EAIYAAPFAKKK as substrate by [gamma-33P]-ATP assay


ACS Med Chem Lett 11: 491-496 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00612
BindingDB Entry DOI: 10.7270/Q2377D68
More data for this
Ligand-Target Pair