BDBM50096229 CHEMBL3594177

SMILES: CN(C[C@H]1CC[C@H](N)CC1)c1nccc(Nc2cc([nH]n2)[C@H]2CCN(C)C2=O)n1

InChI Key: InChIKey=JPJYOPNEGMWFJL-WRJKRQEZSA-N

Data: 3 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 4 hits for monomerid = 50096229   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
PAK 1/CDC42 (Homo sapiens (Human))	BDBM50096229 (CHEMBL3594177) Show SMILES CN(C[C@H]1CC[C@H](N)CC1)c1nccc(Nc2cc([nH]n2)[C@H]2CCN(C)C2=O)n1 |r,wU:3.2,21.22,wD:6.6,(-2.67,2.77,;-2.67,1.54,;-4,.77,;-5.34,1.53,;-6.67,.76,;-8.01,1.53,;-8.01,3.07,;-9.07,3.69,;-6.67,3.84,;-5.34,3.07,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;,-1.54,;0,-3.08,;1.34,-3.85,;1.49,-5.37,;2.99,-5.68,;3.76,-4.35,;2.72,-3.21,;3.62,-7.09,;5.14,-7.26,;5.43,-8.77,;4.08,-9.51,;3.92,-10.74,;2.96,-8.46,;1.74,-8.68,;-1.33,-.77,)| Show InChI InChI=1S/C38H54N6O5/c1-4-25(3)32-38(49)44-23-15-12-20-31(44)36(47)40-30(19-9-6-8-16-26(45)5-2)35(46)42-33(37(48)41-32)28-24-39-29-18-11-10-17-27(29)34(28)43-21-13-7-14-22-43/h10-11,17-18,24-25,30-33H,4-9,12-16,19-23H2,1-3H3,(H,40,47)(H,41,48)(H,42,46)/t25?,30-,31+,32-,33+/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	37	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50096229 (CHEMBL3594177) Show SMILES CN(C[C@H]1CC[C@H](N)CC1)c1nccc(Nc2cc([nH]n2)[C@H]2CCN(C)C2=O)n1 |r,wU:3.2,21.22,wD:6.6,(-2.67,2.77,;-2.67,1.54,;-4,.77,;-5.34,1.53,;-6.67,.76,;-8.01,1.53,;-8.01,3.07,;-9.07,3.69,;-6.67,3.84,;-5.34,3.07,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;,-1.54,;0,-3.08,;1.34,-3.85,;1.49,-5.37,;2.99,-5.68,;3.76,-4.35,;2.72,-3.21,;3.62,-7.09,;5.14,-7.26,;5.43,-8.77,;4.08,-9.51,;3.92,-10.74,;2.96,-8.46,;1.74,-8.68,;-1.33,-.77,)| Show InChI InChI=1S/C38H54N6O5/c1-4-25(3)32-38(49)44-23-15-12-20-31(44)36(47)40-30(19-9-6-8-16-26(45)5-2)35(46)42-33(37(48)41-32)28-24-39-29-18-11-10-17-27(29)34(28)43-21-13-7-14-22-43/h10-11,17-18,24-25,30-33H,4-9,12-16,19-23H2,1-3H3,(H,40,47)(H,41,48)(H,42,46)/t25?,30-,31+,32-,33+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	344	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Aurora kinase A (Homo sapiens (Human))	BDBM50096229 (CHEMBL3594177) Show SMILES CN(C[C@H]1CC[C@H](N)CC1)c1nccc(Nc2cc([nH]n2)[C@H]2CCN(C)C2=O)n1 |r,wU:3.2,21.22,wD:6.6,(-2.67,2.77,;-2.67,1.54,;-4,.77,;-5.34,1.53,;-6.67,.76,;-8.01,1.53,;-8.01,3.07,;-9.07,3.69,;-6.67,3.84,;-5.34,3.07,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;,-1.54,;0,-3.08,;1.34,-3.85,;1.49,-5.37,;2.99,-5.68,;3.76,-4.35,;2.72,-3.21,;3.62,-7.09,;5.14,-7.26,;5.43,-8.77,;4.08,-9.51,;3.92,-10.74,;2.96,-8.46,;1.74,-8.68,;-1.33,-.77,)| Show InChI InChI=1S/C38H54N6O5/c1-4-25(3)32-38(49)44-23-15-12-20-31(44)36(47)40-30(19-9-6-8-16-26(45)5-2)35(46)42-33(37(48)41-32)28-24-39-29-18-11-10-17-27(29)34(28)43-21-13-7-14-22-43/h10-11,17-18,24-25,30-33H,4-9,12-16,19-23H2,1-3H3,(H,40,47)(H,41,48)(H,42,46)/t25?,30-,31+,32-,33+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
PAK 1/CDC42 (Homo sapiens (Human))	BDBM50096229 (CHEMBL3594177) Show SMILES CN(C[C@H]1CC[C@H](N)CC1)c1nccc(Nc2cc([nH]n2)[C@H]2CCN(C)C2=O)n1 |r,wU:3.2,21.22,wD:6.6,(-2.67,2.77,;-2.67,1.54,;-4,.77,;-5.34,1.53,;-6.67,.76,;-8.01,1.53,;-8.01,3.07,;-9.07,3.69,;-6.67,3.84,;-5.34,3.07,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;,-1.54,;0,-3.08,;1.34,-3.85,;1.49,-5.37,;2.99,-5.68,;3.76,-4.35,;2.72,-3.21,;3.62,-7.09,;5.14,-7.26,;5.43,-8.77,;4.08,-9.51,;3.92,-10.74,;2.96,-8.46,;1.74,-8.68,;-1.33,-.77,)| Show InChI InChI=1S/C38H54N6O5/c1-4-25(3)32-38(49)44-23-15-12-20-31(44)36(47)40-30(19-9-6-8-16-26(45)5-2)35(46)42-33(37(48)41-32)28-24-39-29-18-11-10-17-27(29)34(28)43-21-13-7-14-22-43/h10-11,17-18,24-25,30-33H,4-9,12-16,19-23H2,1-3H3,(H,40,47)(H,41,48)(H,42,46)/t25?,30-,31+,32-,33+/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of PAK1 in human EBC1 cells assessed as inhibition of MEK phosphorylation at S298				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