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BDBM50201655 CHEMBL3924245

SMILES: CCS(=O)(=O)c1cc(Nc2ncc(F)c(n2)N(C)c2cc(CO)ccc2C)ccc1N1CCN(C)CC1

InChI Key: InChIKey=VPSBNPIVVHGVAY-UHFFFAOYSA-N

Data: 3 IC50

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 = 50201655   
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
PAK1


(Homo sapiens (Human))
BDBM50201655
PNG
(CHEMBL3924245)
Show SMILES CCS(=O)(=O)c1cc(Nc2ncc(F)c(n2)N(C)c2cc(CO)ccc2C)ccc1N1CCN(C)CC1
Show InChI InChI=1S/C26H33FN6O3S/c1-5-37(35,36)24-15-20(8-9-22(24)33-12-10-31(3)11-13-33)29-26-28-16-21(27)25(30-26)32(4)23-14-19(17-34)7-6-18(23)2/h6-9,14-16,34H,5,10-13,17H2,1-4H3,(H,28,29,30)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 490n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PAK1 phosphorylation in human MCF10A cells


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50201655
PNG
(CHEMBL3924245)
Show SMILES CCS(=O)(=O)c1cc(Nc2ncc(F)c(n2)N(C)c2cc(CO)ccc2C)ccc1N1CCN(C)CC1
Show InChI InChI=1S/C26H33FN6O3S/c1-5-37(35,36)24-15-20(8-9-22(24)33-12-10-31(3)11-13-33)29-26-28-16-21(27)25(30-26)32(4)23-14-19(17-34)7-6-18(23)2/h6-9,14-16,34H,5,10-13,17H2,1-4H3,(H,28,29,30)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.10n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin) by ATP-kinaseGlo assay


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50201655
PNG
(CHEMBL3924245)
Show SMILES CCS(=O)(=O)c1cc(Nc2ncc(F)c(n2)N(C)c2cc(CO)ccc2C)ccc1N1CCN(C)CC1
Show InChI InChI=1S/C26H33FN6O3S/c1-5-37(35,36)24-15-20(8-9-22(24)33-12-10-31(3)11-13-33)29-26-28-16-21(27)25(30-26)32(4)23-14-19(17-34)7-6-18(23)2/h6-9,14-16,34H,5,10-13,17H2,1-4H3,(H,28,29,30)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 540n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PAK1 phosphorylation in human OVCAR3 cells


ACS Med Chem Lett 7: 1118-1123 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00322
BindingDB Entry DOI: 10.7270/Q2PV6NCH
More data for this
Ligand-Target Pair