BDBM197313 SAMPL5, OA-G5

SMILES: C[N+](C)(C)CCc1ccccc1

InChI Key: InChIKey=XYUGFPLAOGMREF-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 197313   

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+	BDBM197313 (SAMPL5, OA-G5) Show SMILES C[N+](C)(C)CCc1ccccc1 Show InChI InChI=1S/C11H18N/c1-12(2,3)10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1	PC cid PC sid UniChem	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.37E+6	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
BDBM197287 (SAMPL4, OA) Show SMILES OC(=O)CC[C@H]1c2cc3[C@@H](CCC(O)=O)c4cc5[C@@H](CCC(O)=O)c6cc7[C@@H](CCC(O)=O)c8cc1c1O[C@@H]9Oc2cc3O[C@@H]2Oc4cc5O[C@@H]3Oc6cc7O[C@H](Oc8c1)c1cc4Oc5cc(Oc6cc(Oc7cc(Oc8cc(Oc%10cc(Oc%11cc(Oc%12cc(Oc(c4)c1)cc(c%12)C(O)=O)cc3c%11)cc(c%10)C(O)=O)cc2c8)cc(c7)C(O)=O)cc9c6)cc(c5)C(O)=O Show InChI InChI=1S/C96H64O32/c97-85(98)5-1-65-69-33-71-66(2-6-86(99)100)73-35-75-68(4-8-88(103)104)76-36-74-67(3-7-87(101)102)72-34-70(65)78-38-80(72)124-95-47-20-60-31-62(22-47)118-54-14-44(92(111)112)16-56(28-54)120-64-24-48-23-63(32-64)119-55-15-43(91(109)110)13-53(27-55)117-61-21-46-19-59(30-61)115-51-11-41(89(105)106)9-49(25-51)113-57-17-45(18-58(29-57)114-50-10-42(90(107)108)12-52(26-50)116-60)93(122-78)121-77(69)37-79(71)123-94(46)125-81(73)39-83(75)127-96(48)128-84(76)40-82(74)126-95/h9-40,65-68,93-96H,1-8H2,(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/t65-,66+,67-,68+,93-,94+,95-,96+	BDBM197313 (SAMPL5, OA-G5) Show SMILES C[N+](C)(C)CCc1ccccc1 Show InChI InChI=1S/C11H18N/c1-12(2,3)10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1	PC cid PC sid UniChem	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	5.01E+5	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 = 197313

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	BDBM197313	PC cid PC sid	PC cid PC sid		-4.49	n/a	n/a	3.30	11.3	24.9
University of California San Diego					J Comput Aided Mol Des (2016)
BDBM197309	BDBM197313	PC cid PC sid	PC cid PC sid		-3.89	n/a	n/a	2.86	11.3	24.9
University of California San Diego					J Comput Aided Mol Des (2016)