BDBM153319 BPH-1419

SMILES: NCCc1cc(Br)cc(c1)C#Cc1ccc(cc1)C#Cc1cc(Br)cc(CCN)c1

InChI Key: InChIKey=KBEUXQAMMSJKRE-UHFFFAOYSA-N

Data: 2 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 = 153319   

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
Short-chain Z-isoprenyl diphosphate synthase (Mycobacterium tuberculosis H37Rv)	BDBM153319 (BPH-1419) Show SMILES NCCc1cc(Br)cc(c1)C#Cc1ccc(cc1)C#Cc1cc(Br)cc(CCN)c1 Show InChI InChI=1S/C26H22Br2N2/c27-25-15-21(13-23(17-25)9-11-29)7-5-19-1-2-20(4-3-19)6-8-22-14-24(10-12-30)18-26(28)16-22/h1-4,13-18H,9-12,29-30H2	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Diego					Assay Description The IC50 values for the most active hits were verified by radiometric assay as follows. A mixture of 15 µM cis-FPP, 100 nM DPPS, and inhibitors in th...				Chem Biol Drug Des 85: 756-69 (2015) Article DOI: 10.1111/cbdd.12463 BindingDB Entry DOI: 10.7270/Q2ZG6QZN
					More data for this Ligand-Target Pair
Decaprenyl diphosphate synthase (Mycobacterium tuberculosis H37Rv)	BDBM153319 (BPH-1419) Show SMILES NCCc1cc(Br)cc(c1)C#Cc1ccc(cc1)C#Cc1cc(Br)cc(CCN)c1 Show InChI InChI=1S/C26H22Br2N2/c27-25-15-21(13-23(17-25)9-11-29)7-5-19-1-2-20(4-3-19)6-8-22-14-24(10-12-30)18-26(28)16-22/h1-4,13-18H,9-12,29-30H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	570	n/a	n/a	n/a	n/a	7.5	n/a
University of California San Diego					Assay Description We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...				Chem Biol Drug Des 85: 756-69 (2015) Article DOI: 10.1111/cbdd.12463 BindingDB Entry DOI: 10.7270/Q2ZG6QZN
					More data for this Ligand-Target Pair