BDBM50146595 CHEMBL3765382

SMILES: NCCCCCNC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)NCCCCCN)cc1

InChI Key: InChIKey=IYWFQSSPAARIAT-UHFFFAOYSA-N

Data: 1 IC50  1 Kd

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 = 50146595   

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
Protein S100-B (Rattus norvegicus)	BDBM50146595 (CHEMBL3765382) Show SMILES NCCCCCNC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)NCCCCCN)cc1 Show InChI InChI=1S/C29H46N6O2/c30-18-4-1-6-20-34-28(32)24-10-14-26(15-11-24)36-22-8-3-9-23-37-27-16-12-25(13-17-27)29(33)35-21-7-2-5-19-31/h10-17H,1-9,18-23,30-31H2,(H2,32,34)(H2,33,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	4.60E+3	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikolovska-Cleska analysis				J Med Chem 59: 592-608 (2016) BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair
Protein S100-B (Rattus norvegicus)	BDBM50146595 (CHEMBL3765382) Show SMILES NCCCCCNC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)NCCCCCN)cc1 Show InChI InChI=1S/C29H46N6O2/c30-18-4-1-6-20-34-28(32)24-10-14-26(15-11-24)36-22-8-3-9-23-37-27-16-12-25(13-17-27)29(33)35-21-7-2-5-19-31/h10-17H,1-9,18-23,30-31H2,(H2,32,34)(H2,33,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.11E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by fluorescence polarization competition assay				J Med Chem 59: 592-608 (2016) BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair