BDBM197312 SAMPL5, OA-G4

SMILES:

InChI Key: InChIKey=DCGSZZQISZHRAV-BIOTWMQMSA-M

Data: 1 Kd  2 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 = 197312   

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
BDBM197309 (SAMPL5, OAMe | SAMPL5, TEMOA) Show SMILES Cc1c2O[C@H]3Oc4c(C)c5O[C@H]6Oc7c(C)c8O[C@H]9Oc%10c(C)c%11O[C@@H](Oc1c1cc2[C@H](CCC(O)=O)c4cc5[C@H](CCC(O)=O)c7cc8[C@H](CCC(O)=O)c%10cc%11[C@@H]1CCC(O)=O)c1cc2Oc4cc(Oc5cc(Oc7cc(Oc8cc(Oc%10cc(Oc%11cc(Oc%12cc(Oc(c2)c1)cc(c%12)C(O)=O)cc3c%11)cc(c%10)C(O)=O)cc6c8)cc(c7)C(O)=O)cc9c5)cc(c4)C(O)=O Show InChI InChI=1S/C100H72O32/c1-41-85-73-37-74-70(6-10-82(103)104)76-39-78-72(8-12-84(107)108)80-40-79-71(7-11-83(105)106)77-38-75(69(73)5-9-81(101)102)87-42(2)89(77)129-99-51-25-65-35-67(27-51)123-59-19-48(96(115)116)20-60(32-59)124-68-28-52-26-66(36-68)122-58-18-47(95(113)114)16-56(31-58)120-64-24-50(98(126-86(41)74)128-88(76)43(3)90(78)130-100(52)132-92(80)44(4)91(79)131-99)22-62(34-64)118-54-14-45(93(109)110)13-53(29-54)117-61-21-49(97(125-85)127-87)23-63(33-61)119-55-15-46(94(111)112)17-57(30-55)121-65/h13-40,69-72,97-100H,5-12H2,1-4H3,(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/t69-,70+,71-,72+,97-,98+,99-,100+	BDBM197312 (SAMPL5, OA-G4) Show SMILES Show InChI InChI=1S/C11H15BrO2/c12-9-7-1-6-2-8(9)5-11(3-6,4-7)10(13)14/h6-9H,1-5H2,(H,13,14)/p-1/t6?,7?,8?,9-,11?	PC cid PC sid UniChem	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.79E+7	n/a	n/a	n/a	11.5	4.85
					Assay Description The NMR experiments were carried out in 10 mM sodium phosphate buffer at a pH of 11.3, while the ITC experiments were performed in 50 mM sodium phosp...				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 2 hits for monomerid = 197312

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
BDBM197287	BDBM197312	PC cid PC sid	PC cid PC sid		-9.36	n/a	n/a	6.87	11.5	24.9
University of California San Diego					J Comput Aided Mol Des (2016)
BDBM197309	BDBM197312	PC cid PC sid	PC cid PC sid		-2.38	n/a	n/a	1.75	11.3	4.85
University of California San Diego					J Comput Aided Mol Des (2016)