new BindingDB logo
myBDB logout

BDBM10100 (3Z)-5-fluoro-4-[(3S)-4-hydroxy-3-(methylamino)but-1-yn-1-yl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one::4-alkynyl oxindole 7f::ROCHE screening, 73

SMILES: CN[C@H](CO)C#Cc1c2\C(=C\c3[nH]ccc3OC)C(=O)Nc2ccc1F

InChI Key: InChIKey=ZSPQUICTVOBVJJ-KWJWQAOWSA-N

Data: 2 IC50

PDB links: 1 PDB ID contains inhibitors having a similarity of 90% to 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 2 hits for monomerid = 10100   
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
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM10100
PNG
((3Z)-5-fluoro-4-[(3S)-4-hydroxy-3-(methylamino)but...)
Show SMILES CN[C@H](CO)C#Cc1c2\C(=C\c3[nH]ccc3OC)C(=O)Nc2ccc1F |r|
Show InChI InChI=1S/C19H18FN3O3/c1-21-11(10-24)3-4-12-14(20)5-6-15-18(12)13(19(25)23-15)9-16-17(26-2)7-8-22-16/h5-9,11,21-22,24H,10H2,1-2H3,(H,23,25)/b13-9-/t11-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 526n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
IC50 determinations for TBK1 were performed with the KinEASE-STK assay from Cisbio according to the manufacturer's instructions. A biotinylated s...


ACS Chem Biol 10: 289-98 (2015)


Article DOI: 10.1021/cb500908d
BindingDB Entry DOI: 10.7270/Q2WH2NRB
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM10100
PNG
((3Z)-5-fluoro-4-[(3S)-4-hydroxy-3-(methylamino)but...)
Show SMILES CN[C@H](CO)C#Cc1c2\C(=C\c3[nH]ccc3OC)C(=O)Nc2ccc1F |r|
Show InChI InChI=1S/C19H18FN3O3/c1-21-11(10-24)3-4-12-14(20)5-6-15-18(12)13(19(25)23-15)9-16-17(26-2)7-8-22-16/h5-9,11,21-22,24H,10H2,1-2H3,(H,23,25)/b13-9-/t11-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 4n/an/an/an/a7.522



Hoffmann-La Roche Inc.



Assay Description
Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...


Bioorg Med Chem Lett 14: 913-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.009
BindingDB Entry DOI: 10.7270/Q20V8B1V
More data for this
Ligand-Target Pair