OpenMolDB

Ketoprofen anion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					nt1418	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Ketoprofen anion]	3.43			25.0		Kenneth A. Connors 1995

Khellin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
260.24	3	0	2.86				nt1938	None		Not checked

SMILES: COc1c2occc2c(OC)c3C(=O)C=C(C)Oc13

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[g-Cyclodextrin](1).[Khellin]	1.41			25.0		Kenneth A. Connors 1995

L-Ala-L-Phe

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
236.27	5	3	1.24				SF_C571	None		Not checked

SMILES: C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[L-Ala-L-Phe]	1.98				Capillary electrophoresis	Bezhan Chankvetadze 2004
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[L-Ala-L-Phe]	2.23				Capillary electrophoresis	Bezhan Chankvetadze 2004
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[L-Ala-L-Phe]	2.23	1.04	2.5	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[L-Ala-L-Phe]	1.13	0.59	5.3	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[L-Ala-L-Phe]	2.27				Capillary electrophoresis	Bezhan Chankvetadze 2004
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[L-Ala-L-Phe]	2.27	1.26	2.5	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[L-Ala-L-Phe]	1.71	1.00	5.3	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003

L-Ala-L-Phe

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
236.27	5	3	1.24				SF_C686	None		Not checked

SMILES: C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

L-Ala-L-Phe

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
236.27	5	3	1.24				SF_C688	None		Not checked

SMILES: C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Sulfated-b-Cyclodextrin](1).[L-Ala-L-Phe]	1.58	0.85	5.3	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003

L-Ala-L-Tyr

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
252.27	6	4	0.94				SF_C575	None		Not checked

SMILES: C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[L-Ala-L-Tyr]	2.10				Capillary electrophoresis	Bezhan Chankvetadze 2004
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[L-Ala-L-Tyr]	1.95				Capillary electrophoresis	Bezhan Chankvetadze 2004
[Heptakis(2,3,6-tri-O-Methyl)-b-Cyclodextrin](1).[L-Ala-L-Tyr]	1.43				Capillary electrophoresis	Bezhan Chankvetadze 2004
[Sulfated-b-Cyclodextrin](1).[L-Ala-L-Tyr]	2.65				Capillary electrophoresis	Bezhan Chankvetadze 2004
[Sulfated-b-Cyclodextrin](1).[L-Ala-L-Tyr]	2.65	1.74	2.5	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[Sulfated-b-Cyclodextrin](1).[L-Ala-L-Tyr]	1.60	0.85	5.3	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[L-Ala-L-Tyr]	2.49				Capillary electrophoresis	Bezhan Chankvetadze 2004
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[L-Ala-L-Tyr]	2.49	1.59	2.5	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[L-Ala-L-Tyr]	1.36	0.48	5.3	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003

L-Ala-L-Tyr

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
252.27	6	4	0.94				SF_C680	None		Not checked

SMILES: C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

L-Ala-L-Tyr

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
252.27	6	4	0.94				SF_C692	None		Not checked

SMILES: C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[L-Ala-L-Tyr]	1.69	1.08	5.3	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003

L-Alanine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
89.09	3	2	0.12				SF_C905	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[mono-[6-(mtoluidinyl)-6-deoxy]-b-cyclodextrin](1).[L-Alanine]	2.83		7.2	22.0	Fluorescence spectroscopy	Yu Liu 1997
[mono-[6-[(9-fluorenyl)alkylamino]-6-deoxy]-b-cyclodextrin](1).[L-Alanine]	2.85		7.2	22.0	Fluorescence spectroscopy	Yu Liu 1997

L-Arabinose

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
150.13	5	4	-2.74				nt0954	None		Not checked

SMILES: OC[C@H](O)[C@H](O)[C@@H](O)C=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[L-Arabinose]	-0.15			25.0		Kenneth A. Connors 1995

L-Asp-L-PheOMe

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C577	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[L-Asp-L-PheOMe]	1.58				Capillary electrophoresis	Bezhan Chankvetadze 2004
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[L-Asp-L-PheOMe]	1.86				Capillary electrophoresis	Bezhan Chankvetadze 2004
[Sulfated-b-Cyclodextrin](1).[L-Asp-L-PheOMe]	2.71				Capillary electrophoresis	Bezhan Chankvetadze 2004
[Sulfated-b-Cyclodextrin](1).[L-Asp-L-PheOMe]	2.71	1.69	2.5	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[Sulfated-b-Cyclodextrin](1).[L-Asp-L-PheOMe]	1.48	0.85	5.3	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[L-Asp-L-PheOMe]	2.42				Capillary electrophoresis	Bezhan Chankvetadze 2004
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[L-Asp-L-PheOMe]	2.42	1.40	2.5	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[L-Asp-L-PheOMe]	1.30	0.48	5.3	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[L-Asp-L-PheOMe]	2.26				Capillary electrophoresis	Bezhan Chankvetadze 2004
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[L-Asp-L-PheOMe]	2.26	1.23	2.5	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[L-Asp-L-PheOMe]	1.83	1.11	5.3	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003

L-Asp-L-PheOMe

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C684	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

L-Asp-L-PheOMe

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C696	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

L-HisO-

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VR_C78	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[copper(II) complex of 6-deoxy-6-N-histamine-b-CD](1).[L-HisO-]	16.78			25.0	Potentiometric titration	Rosangela Marchelli, Enrico Rizzarelli 1994

L-Ile-b-CD

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0064	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[L-Ile-b-CD](1).[ammonium 8-anilino-1-naphthalenesulfonate]	2.27		7.2	25.0	Fluorescence spectroscopy	Yu Liu 2000
[L-Ile-b-CD](1).[Rhodamine B]	3.11		7.2	25.0	Fluorescence spectroscopy	Yu Liu 2000