BDBM197321 SAMPL5, CBC-G8

SMILES: [#6]-[#6]-[#7](-[#6]-[#6])-c1ccc(cc1)-[#6](=[#6]-1/[#6]=[#6]\[#6](\[#6]=[#6]-1)=[#7+](/[#6]-[#6])-[#6]-[#6])\c1ccccc1

InChI Key: InChIKey=HXCILVUBKWANLN-UHFFFAOYSA-N

Data: 1 Kd  1 ITC

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 1 hit for monomerid = 197321   

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
BDBM197310 (SAMPL5, CBClip) Show SMILES C[C@@]12N3Cc4cc5c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c5cc4CN1C(=O)N1CN4C(=O)N5Cc6cc7c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c7cc6CN6C(=O)N(CN(C3=O)[C@]21C)[C@@]4(C)[C@]56C |r,wU:1.0,80.91,78.87,76.84,(-1.43,3.3,;.04,3.22,;-.31,1.74,;-1.79,1.34,;-3.3,2.51,;-4.64,1.74,;-5.97,2.51,;-7.3,1.74,;-7.28,.2,;-8.61,-.57,;-8.61,-2.11,;-9.94,-2.88,;-9.94,-4.42,;-9.94,-5.96,;-8.4,-4.42,;-11.48,-4.42,;-8.64,2.51,;-8.64,4.05,;-7.3,4.82,;-7.22,6.08,;-8.56,6.85,;-8.56,8.39,;-9.89,9.16,;-9.89,10.7,;-9.89,12.24,;-11.43,10.7,;-8.35,10.7,;-5.97,4.05,;-4.64,4.82,;-3.3,4.05,;-1.79,4.94,;-.31,4.54,;1.03,5.31,;1.03,6.85,;2.36,4.54,;4.02,5.06,;5.52,4.54,;6.86,5.31,;6.86,6.85,;8.19,4.54,;9.68,4.94,;11.19,4.05,;12.52,4.82,;13.86,4.05,;15.19,4.82,;15.22,6.25,;16.55,7.02,;16.55,8.56,;17.89,9.33,;17.89,10.87,;17.89,12.41,;19.43,10.87,;16.35,10.87,;16.52,4.05,;16.52,2.51,;15.19,1.74,;15.22,.14,;16.55,-.63,;16.55,-2.17,;17.89,-2.94,;17.89,-4.48,;17.89,-6.02,;19.43,-4.48,;16.35,-4.48,;13.86,2.51,;12.52,1.74,;11.19,2.51,;9.68,1.34,;8.19,1.74,;6.86,.97,;6.86,-.57,;5.52,1.74,;3.94,.97,;2.36,1.74,;1.03,.97,;1.03,-.57,;1.85,3.22,;3.34,2.83,;6.03,3.22,;4.55,3.62,;7.85,3.22,;9.35,3.19,)| Show InChI InChI=1S/C50H60N8O20S4/c1-47-49(3)55-29-57-45(61)53-27-33-23-37-38(42(78-16-8-20-82(72,73)74)12-11-41(37)77-15-7-19-81(69,70)71)24-34(33)28-54-46(62)58(50(57,4)48(53,54)2)30-56(49)44(60)52(47)26-32-22-36-35(21-31(32)25-51(47)43(55)59)39(75-13-5-17-79(63,64)65)9-10-40(36)76-14-6-18-80(66,67)68/h9-12,21-24H,5-8,13-20,25-30H2,1-4H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/p-4/t47-,48+,49+,50-	BDBM197321 (SAMPL5, CBC-G8) Show SMILES [#6]-[#6]-[#7](-[#6]-[#6])-c1ccc(cc1)-[#6](=[#6]-1/[#6]=[#6]\[#6](\[#6]=[#6]-1)=[#7+](/[#6]-[#6])-[#6]-[#6])\c1ccccc1 |c:14,17| Show InChI InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1	KEGG PC cid PC sid UniChem	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	3.03E+4	n/a	n/a	n/a	7.4	24.85
					Assay Description The experimental studies were carried out in 20 mM sodium phosphate buffer at pH7.4, at a temperature of 298 K.				J Comput Aided Mol Des (2016)
University of California San Diego					More data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 197321

Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kcal/mole	-TΔS° kcal/mole	ΔH° kcal/mole	log K	pH	Temp °C
BDBM197310	BDBM197321	KEGG PC cid PC sid	PC cid PC sid		-6.16	n/a	n/a	4.52	7.40	24.9
University of California San Diego					J Comput Aided Mol Des (2016)