BDBM50518734 CHEMBL4467081

SMILES: OC(=O)[C@H](CCC(=O)N1CCOCC1)NC(=O)\C=C\c1ccc2ccccc2c1

InChI Key: InChIKey=YPETVRDSRIAFAE-AIADIJKESA-N

Data: 1 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 2 hits for monomerid = 50518734   

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
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Homo sapiens (Human))	BDBM50518734 (CHEMBL4467081) Show SMILES OC(=O)[C@H](CCC(=O)N1CCOCC1)NC(=O)\C=C\c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C22H24N2O5/c25-20(9-6-16-5-7-17-3-1-2-4-18(17)15-16)23-19(22(27)28)8-10-21(26)24-11-13-29-14-12-24/h1-7,9,15,19H,8,10-14H2,(H,23,25)(H,27,28)/b9-6+/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.37E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nagoya Citi University Curated by ChEMBL					Assay Description Irreversible inhibition of Pin1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition a...				Bioorg Med Chem Lett 29: 353-356 (2019) Article DOI: 10.1016/j.bmcl.2018.12.044
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Homo sapiens (Human))	BDBM50518734 (CHEMBL4467081) Show SMILES OC(=O)[C@H](CCC(=O)N1CCOCC1)NC(=O)\C=C\c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C22H24N2O5/c25-20(9-6-16-5-7-17-3-1-2-4-18(17)15-16)23-19(22(27)28)8-10-21(26)24-11-13-29-14-12-24/h1-7,9,15,19H,8,10-14H2,(H,23,25)(H,27,28)/b9-6+/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Nagoya Citi University Curated by ChEMBL					Assay Description Inhibition of Pin1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition and measured f...				Bioorg Med Chem Lett 29: 353-356 (2019) Article DOI: 10.1016/j.bmcl.2018.12.044
					More data for this Ligand-Target Pair