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BDBM50096231 CHEMBL3580975

SMILES: CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc([nH]n2)C2CC2)n1

InChI Key: InChIKey=MUZSIPXZOGAVSZ-NZJXHWLZSA-N

Data: 5 KI  1 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 6 hits for monomerid = 50096231   
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
Aurora kinase A


(Homo sapiens (human))
BDBM50096231
PNG
(CHEMBL3580975)
Show SMILES CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc([nH]n2)C2CC2)n1
Show InChI InChI=1S/C30H50N4O6/c1-7-19(3)25-29(40)34-17-13-12-16-23(34)28(39)31-21(15-11-9-10-14-20(35)8-2)26(37)32-22(27(38)33-25)18-24(36)30(4,5)6/h19,21-23,25H,7-18H2,1-6H3,(H,31,39)(H,32,37)(H,33,38)/t19?,21-,22-,23+,25-/m0/s1
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3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of Aurora A (unknown origin)


ACS Med Chem Lett 6: 711-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00151
BindingDB Entry DOI: 10.7270/Q24J0GWT
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50096231
PNG
(CHEMBL3580975)
Show SMILES CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc([nH]n2)C2CC2)n1
Show InChI InChI=1S/C30H50N4O6/c1-7-19(3)25-29(40)34-17-13-12-16-23(34)28(39)31-21(15-11-9-10-14-20(35)8-2)26(37)32-22(27(38)33-25)18-24(36)30(4,5)6/h19,21-23,25H,7-18H2,1-6H3,(H,31,39)(H,32,37)(H,33,38)/t19?,21-,22-,23+,25-/m0/s1
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4n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation...


J Med Chem 58: 5121-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00572
BindingDB Entry DOI: 10.7270/Q2DV1MN9
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50096231
PNG
(CHEMBL3580975)
Show SMILES CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc([nH]n2)C2CC2)n1
Show InChI InChI=1S/C30H50N4O6/c1-7-19(3)25-29(40)34-17-13-12-16-23(34)28(39)31-21(15-11-9-10-14-20(35)8-2)26(37)32-22(27(38)33-25)18-24(36)30(4,5)6/h19,21-23,25H,7-18H2,1-6H3,(H,31,39)(H,32,37)(H,33,38)/t19?,21-,22-,23+,25-/m0/s1
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5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin)


ACS Med Chem Lett 6: 711-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00151
BindingDB Entry DOI: 10.7270/Q24J0GWT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50096231
PNG
(CHEMBL3580975)
Show SMILES CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc([nH]n2)C2CC2)n1
Show InChI InChI=1S/C30H50N4O6/c1-7-19(3)25-29(40)34-17-13-12-16-23(34)28(39)31-21(15-11-9-10-14-20(35)8-2)26(37)32-22(27(38)33-25)18-24(36)30(4,5)6/h19,21-23,25H,7-18H2,1-6H3,(H,31,39)(H,32,37)(H,33,38)/t19?,21-,22-,23+,25-/m0/s1
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272n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PAK4 (unknown origin)


ACS Med Chem Lett 6: 711-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00151
BindingDB Entry DOI: 10.7270/Q24J0GWT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50096231
PNG
(CHEMBL3580975)
Show SMILES CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc([nH]n2)C2CC2)n1
Show InChI InChI=1S/C30H50N4O6/c1-7-19(3)25-29(40)34-17-13-12-16-23(34)28(39)31-21(15-11-9-10-14-20(35)8-2)26(37)32-22(27(38)33-25)18-24(36)30(4,5)6/h19,21-23,25H,7-18H2,1-6H3,(H,31,39)(H,32,37)(H,33,38)/t19?,21-,22-,23+,25-/m0/s1
PDB
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UniChem

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Article
PubMed
272n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PAK4 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation...


J Med Chem 58: 5121-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00572
BindingDB Entry DOI: 10.7270/Q2DV1MN9
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50096231
PNG
(CHEMBL3580975)
Show SMILES CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc([nH]n2)C2CC2)n1
Show InChI InChI=1S/C30H50N4O6/c1-7-19(3)25-29(40)34-17-13-12-16-23(34)28(39)31-21(15-11-9-10-14-20(35)8-2)26(37)32-22(27(38)33-25)18-24(36)30(4,5)6/h19,21-23,25H,7-18H2,1-6H3,(H,31,39)(H,32,37)(H,33,38)/t19?,21-,22-,23+,25-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 110n/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of PAK1 in human EBC1 cells assessed as inhibition of MEK phosphorylation at S298 after 2 hrs by HTRF assay


J Med Chem 58: 5121-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00572
BindingDB Entry DOI: 10.7270/Q2DV1MN9
More data for this
Ligand-Target Pair