OpenMolDB

phenylbenzimidazole sulphonic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
274.30	4	2	3.56				SF_C618	None		Not checked

SMILES: O[S](=O)(=O)c1[nH]c2c(cccc2c3ccccc3)n1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[phenylbenzimidazole sulphonic acid]	1.96	0.32	4.0	25.0	HPLC-method	Santo Scalia 2004
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[phenylbenzimidazole sulphonic acid]	1.90	0.40	4.0	25.0	HPLC-method	Santo Scalia 2004

phenylbutazone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
308.37	4	0	3.92				SF_C1178	None		Not checked

SMILES: CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](2).[phenylbutazone]	3.20	2.00	7.5	15.0	UV-vis spectroscopy	David Diaz 1998
[a-Cyclodextrin](2).[phenylbutazone]	3.32	2.70	7.5	20.0	UV-vis spectroscopy	David Diaz 1998
[a-Cyclodextrin](2).[phenylbutazone]	3.60	2.78	7.5	25.0	UV-vis spectroscopy	David Diaz 1998
[a-Cyclodextrin](2).[phenylbutazone]	3.78	3.00	7.5	30.0	UV-vis spectroscopy	David Diaz 1998
[a-Cyclodextrin](2).[phenylbutazone]	3.90	3.00	7.5	37.0	UV-vis spectroscopy	David Diaz 1998
[a-Cyclodextrin](1).[phenylbutazone]	3.85	3.30		15.0	UV-vis spectroscopy	David Diaz 1998
[a-Cyclodextrin](1).[phenylbutazone]	3.65	2.90		20.0	UV-vis spectroscopy	David Diaz 1998
[a-Cyclodextrin](1).[phenylbutazone]	3.79	2.95		25.0	UV-vis spectroscopy	David Diaz 1998
[a-Cyclodextrin](1).[phenylbutazone]	3.72	2.95		30.0	UV-vis spectroscopy	David Diaz 1998
[a-Cyclodextrin](1).[phenylbutazone]	3.67	2.90		37.0	UV-vis spectroscopy	David Diaz 1998
[b-Cyclodextrin](1).[phenylbutazone]	3.49	2.85	7.5	15.0	UV-vis spectroscopy	David Diaz 1998
[b-Cyclodextrin](1).[phenylbutazone]	3.90	3.70	7.5	20.0	UV-vis spectroscopy	David Diaz 1998
[b-Cyclodextrin](1).[phenylbutazone]	3.85	3.30	7.5	25.0	UV-vis spectroscopy	David Diaz 1998
[b-Cyclodextrin](1).[phenylbutazone]	3.78	3.00	7.5	30.0	UV-vis spectroscopy	David Diaz 1998
[b-Cyclodextrin](1).[phenylbutazone]	3.69	2.90	7.5	37.0	UV-vis spectroscopy	David Diaz 1998
[b-Cyclodextrin](1).[phenylbutazone]	3.69	2.78		25.0	UV-vis spectroscopy	David Diaz 1998
[b-Cyclodextrin](1).[phenylbutazone]	3.60	3.18		30.0	UV-vis spectroscopy	David Diaz 1998
[b-Cyclodextrin](1).[phenylbutazone]	3.51	2.70		37.0	UV-vis spectroscopy	David Diaz 1998
[b-Cyclodextrin](1).[phenylbutazone]	4.61	2.30		15.0	UV-vis spectroscopy	David Diaz 1998
[b-Cyclodextrin](1).[phenylbutazone]	3.08	2.30		20.0	UV-vis spectroscopy	David Diaz 1998
[g-Cyclodextrin](1).[phenylbutazone]	3.28	2.60	7.5	25.0	UV-vis spectroscopy	David Diaz 1998
[g-Cyclodextrin](1).[phenylbutazone]	3.15	2.48	7.5	30.0	UV-vis spectroscopy	David Diaz 1998
[g-Cyclodextrin](1).[phenylbutazone]	3.04	2.48	7.5	37.0	UV-vis spectroscopy	David Diaz 1998
[g-Cyclodextrin](1).[phenylbutazone]	3.85	2.95		15.0	UV-vis spectroscopy	David Diaz 1998
[g-Cyclodextrin](1).[phenylbutazone]	3.57	2.78		20.0	UV-vis spectroscopy	David Diaz 1998
[g-Cyclodextrin](1).[phenylbutazone]	3.56	2.70		25.0	UV-vis spectroscopy	David Diaz 1998
[g-Cyclodextrin](1).[phenylbutazone]	3.60	3.00		30.0	UV-vis spectroscopy	David Diaz 1998
[g-Cyclodextrin](1).[phenylbutazone]	3.39	1.00		37.0	UV-vis spectroscopy	David Diaz 1998
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[phenylbutazone]	3.34	2.30		15.0	UV-vis spectroscopy	David Diaz 1998
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[phenylbutazone]	3.28	2.30		20.0	UV-vis spectroscopy	David Diaz 1998
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[phenylbutazone]	3.26	2.30		25.0	UV-vis spectroscopy	David Diaz 1998
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[phenylbutazone]	3.21	0.78		30.0	UV-vis spectroscopy	David Diaz 1998
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[phenylbutazone]	3.15	2.30		37.0	UV-vis spectroscopy	David Diaz 1998

phenytoin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
252.27	4	2	2.43				SF_C947	None		Not checked

SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[phenytoin]	2.88		7.4	37.0	High-performance affinity chromatography	David S. Hage 2004

phosphotyrosine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
261.17	7	4	0.81				JN_79	None		Not checked

SMILES: N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[ammonium-containing modified BCD](1).[phosphotyrosine]	1.48	1.00	7.0	25.0	fluorescence spectroscopy	Paul J. Smith 1998
[modified BCD der. 8](1).[phosphotyrosine]	2.54	0.90	7.0	25.0	fluorescence spectroscopy	Paul J. Smith 1998
[modified BCD der. 9](1).[phosphotyrosine]	2.49	0.90	7.0	25.0	fluorescence spectroscopy	Paul J. Smith 1998

pindolol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
248.32	3	3	2.30				JN_470	None		Not checked

SMILES: CC(C)NCC(O)COc1cccc2[nH]ccc12

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[pindolol]	2.07	12.1	17.0	spectrofluorimetry	Miguel Sanchez 2003
[b-Cyclodextrin](1).[pindolol]	2.04	12.1	20.0	spectrofluorimetry	Miguel Sanchez 2003
[b-Cyclodextrin](1).[pindolol]	1.99	12.1	25.0	spectrofluorimetry	Miguel Sanchez 2003
[b-Cyclodextrin](1).[pindolol]	1.92	12.1	30.0	spectrofluorimetry	Miguel Sanchez 2003
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[pindolol]	2.29	12.1	17.0	spectrofluorimetry	Miguel Sanchez 2003
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[pindolol]	2.27	12.1	20.0	spectrofluorimetry	Miguel Sanchez 2003
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[pindolol]	2.26	12.1	25.0	spectrofluorimetry	Miguel Sanchez 2003
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[pindolol]	2.24	12.1	30.0	spectrofluorimetry	Miguel Sanchez 2003

piperidine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
85.15	1	1	1.09				JN_249	None		Not checked

SMILES: C1CCNCC1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[piperidine]	1.70		11.6	25.0	indicator displacement method	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[piperidine]	1.71	0.57	11.6	25.0	displacement of a fluorescent probe	Oswald S.Tee 1996

pirimiphos-methyl

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
305.33	7	0	3.18				JN_197	None		Not checked

SMILES: CCN(CC)c1nc(C)cc(O[P](=S)(OC)OC)n1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[pirimiphos-methyl]	2.23	1.53	10.0	20.0	fluorescence spectroscopy	Jean-Jacques Aaron 1998
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[pirimiphos-methyl]	2.87	1.77	10.0	20.0	fluorescence spectroscopy	Jean-Jacques Aaron 1998

piroxicam

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
331.35	7	2	2.83				SF_C739	None		Not checked

SMILES: CN1C(=C(/O)Nc2ccccn2)/C(=O)c3ccccc3[S]1(=O)=O

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[piroxicam]	1.94	4.5	25.0	UV-vis spectroscopy	A.G. Oliveira 1999
[b-Cyclodextrin](1).[piroxicam]	1.79	5.0	25.0	UV-vis spectroscopy	A.G. Oliveira 1999
[b-Cyclodextrin](1).[piroxicam]	1.48	5.5	25.0	UV-vis spectroscopy	A.G. Oliveira 1999
[b-Cyclodextrin](1).[piroxicam]	1.46	6.0	25.0	UV-vis spectroscopy	A.G. Oliveira 1999

poly(N-isopropylacrylamide)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
113.16	2	1	1.09				JN_W_1	None		Not checked

SMILES: CC(C)NC(=O)C=C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Soluble b-Cyclodextrin polymer].[poly(N-isopropylacrylamide)]	4.00			23.0	Surface plasmon resonance	Véronique Wintgens 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin].[poly(N-isopropylacrylamide)]	3.00			23.0	Surface plasmon resonance	Véronique Wintgens 2005

poly(N-isopropylacrylamide)-Ada/1.4

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_W_8	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[poly(N-isopropylacrylamide)-Ada/1.4]	3.06				fluorimetry	Véronique Wintgens 2005

poly(N-isopropylacrylamide)-Ada/4.6

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_W_2	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Soluble b-Cyclodextrin polymer].[poly(N-isopropylacrylamide)-Ada/4.6]	4.86	0.48		23.0	Surface plasmon resonance	Véronique Wintgens 2005

poly(N-isopropylacrylamide)-C12/4.5

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_W_3	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Soluble b-Cyclodextrin polymer].[poly(N-isopropylacrylamide)-C12/4.5]	4.48	0.08		23.0	Surface plasmon resonance	Véronique Wintgens 2005

poly(N-methacryloyltryptophan)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C195	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[poly(N-methacryloyltryptophan)]	1.73	0.48	7.0	25.0	Fluorescence spectroscopy	Akira Harada 2006
[b-Cyclodextrin](1).[poly(N-methacryloyltryptophan)]	1.92	0.48	7.0	30.0	NMR spectroscopy	Akira Harada 2006
[g-Cyclodextrin](1).[poly(N-methacryloyltryptophan)]	1.30	0.30	7.0	25.0	Fluorescence spectroscopy	Akira Harada 2006
[g-Cyclodextrin](1).[poly(N-methacryloyltryptophan)]	1.04	0.30	7.0	30.0	NMR spectroscopy	Akira Harada 2006
[a-Cyclodextrin](1).[poly(N-methacryloyltryptophan)]	1.48	0.30	7.0	30.0	NMR spectroscopy	Akira Harada 2006

poly(allylamine) hydrochloride and sulfonated a-cyclodextrin on a solid surface

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0103	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[poly(allylamine) hydrochloride and sulfonated a-cyclodextrin on a solid surface](1).[methyl orange]	1.85		7.5	20.0	UV-vis spectroscopy	Jun-ichi Anzai 2004

poly(ethylene oxide)-modified ACD

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0334	None

SMILES:

Supramolecules

Name	log K	SD	T(°C)	Method	Ref
[poly(ethylene oxide)-modified ACD](1).[calcium acetylhomotaurinate]	0.32	-1.00	40.0	NMR spectroscopy	Irina N. Topchieva 1998
[poly(ethylene oxide)-modified ACD](1).[calcium acetylhomotaurinate]	2.51	1.30	30.0	NMR spectroscopy	Irina N. Topchieva 1998
[poly(ethylene oxide)-modified ACD](1).[calcium acetylhomotaurinate]	2.23	1.00	50.0	NMR spectroscopy	Irina N. Topchieva 1998
[poly(ethylene oxide)-modified ACD](1).[calcium acetylhomotaurinate]	1.80	0.30	70.0	NMR spectroscopy	Irina N. Topchieva 1998