BDBM123780 2-{[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4- phenylisoquinolin-6-yl]oxy}acetamide (19)::CHEMBL1808475

SMILES: CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O

InChI Key: InChIKey=GODOFGUHKFCHSR-UHFFFAOYSA-N

Data: 6 IC50

PDB links: 1 PDB ID matches 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 6 hits for monomerid = 123780   

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
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM123780 (2-{[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4- ph...) Show SMILES CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O Show InChI InChI=1S/C22H25N3O3/c1-14(2)12-25-19(11-23)21(15-6-4-3-5-7-15)18-10-16(28-13-20(24)26)8-9-17(18)22(25)27/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University					Assay Description The HypoGen module in DS2.5 was employed to produce pharmaphores with the training set compounds.				Chem Biol Drug Des 84: 364-77 (2014) Article DOI: 10.1111/cbdd.12327 BindingDB Entry DOI: 10.7270/Q2D21W96
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM123780 (2-{[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4- ph...) Show SMILES CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O Show InChI InChI=1S/C22H25N3O3/c1-14(2)12-25-19(11-23)21(15-6-4-3-5-7-15)18-10-16(28-13-20(24)26)8-9-17(18)22(25)27/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of human Dipeptidyl peptidase-4 expressed in Caco-2 cells using Gly-Pro-pNA.Tos as substrate after 60 mins by microplate reader analysis				Bioorg Med Chem 19: 4482-98 (2011) Article DOI: 10.1016/j.bmc.2011.06.032 BindingDB Entry DOI: 10.7270/Q2P26ZGN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dipeptidyl peptidase 1 (Bos taurus)	BDBM123780 (2-{[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4- ph...) Show SMILES CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O Show InChI InChI=1S/C22H25N3O3/c1-14(2)12-25-19(11-23)21(15-6-4-3-5-7-15)18-10-16(28-13-20(24)26)8-9-17(18)22(25)27/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of bovine spleen capthepsin C				Bioorg Med Chem 19: 4953-70 (2011) Article DOI: 10.1016/j.bmc.2011.06.059 BindingDB Entry DOI: 10.7270/Q2C53MVJ
					More data for this Ligand-Target Pair
Dipeptidyl peptidase IV (Rattus norvegicus (rat))	BDBM123780 (2-{[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4- ph...) Show SMILES CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O Show InChI InChI=1S/C22H25N3O3/c1-14(2)12-25-19(11-23)21(15-6-4-3-5-7-15)18-10-16(28-13-20(24)26)8-9-17(18)22(25)27/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of DPP4 in rat plasma incubated for 60 mins using H-lys-Ala-pNA.2HCl substrate				Bioorg Med Chem 19: 4953-70 (2011) Article DOI: 10.1016/j.bmc.2011.06.059 BindingDB Entry DOI: 10.7270/Q2C53MVJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dipeptidyl peptidase IV (Rattus norvegicus (rat))	BDBM123780 (2-{[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4- ph...) Show SMILES CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O Show InChI InChI=1S/C22H25N3O3/c1-14(2)12-25-19(11-23)21(15-6-4-3-5-7-15)18-10-16(28-13-20(24)26)8-9-17(18)22(25)27/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	6.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of DPP4 in rat spleen incubated for 60 mins using H-lys-Ala-pNA.2HCl substrate				Bioorg Med Chem 19: 4953-70 (2011) Article DOI: 10.1016/j.bmc.2011.06.059 BindingDB Entry DOI: 10.7270/Q2C53MVJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM123780 (2-{[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4- ph...) Show SMILES CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O Show InChI InChI=1S/C22H25N3O3/c1-14(2)12-25-19(11-23)21(15-6-4-3-5-7-15)18-10-16(28-13-20(24)26)8-9-17(18)22(25)27/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of human DPP4 isolated from from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate				Bioorg Med Chem 19: 4953-70 (2011) Article DOI: 10.1016/j.bmc.2011.06.059 BindingDB Entry DOI: 10.7270/Q2C53MVJ
					More data for this Ligand-Target Pair				3D Structure (crystal)