OpenMolDB

glycocholate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
464.61	6	4	1.62				SF_C976	None		Not checked

SMILES: C[C@H](CCC(=O)NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[mono[6-(9-anthrylformamido)ethyleneamino-6-deoxy]-b-cyclodextrin](1).[glycocholate]	3.59	2.34	7.2	25.0	Microcalorimetric titrations	Yu Liu 2004
[mono[6-(9-anthrylformamido)diethylenediamino-6-deoxy]-b-cyclodextrin](1).[glycocholate]	3.69	2.49	7.2	25.0	Microcalorimetric titrations	Yu Liu 2004
[mono[6-(9-anthrylformamido)triethylenetriamino-6-deoxy]-b-cyclodextrin](1).[glycocholate]	3.63	2.31	7.2	25.0	Microcalorimetric titrations	Yu Liu 2004

glycyrrhetinic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
470.68	4	2	6.41				NT_c0244	None		Not checked

SMILES: CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O

Supramolecules

Name	log K	SD	pH	Method	Ref
[βCD-co-epichlorhydrin polymer](1).[glycyrrhetinic acid]	2.87	2.04	7.0	Higuchi and Connors method	Noelle Martine Gosselet 2002
[βCD-co-epichlorhydrin polymer](2).[glycyrrhetinic acid]	0.60	-0.22	7.0	Higuchi and Connors method	Noelle Martine Gosselet 2002
[βCD-co-epichlorhydrin polymer partially modified with trimethylammonium groups (pβCD/EPN+).](1).[glycyrrhetinic acid]	2.83	2.01	5.6	Higuchi and Connors method	Noelle Martine Gosselet 2002
[g-Cyclodextrin](1).[glycyrrhetinic acid]	1.20	0.38	7.0	Higuchi and Connors method	Noelle Martine Gosselet 2002
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[glycyrrhetinic acid]	2.06	1.15	7.0	Higuchi and Connors method	Noelle Martine Gosselet 2002
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](2).[glycyrrhetinic acid]	0.53	-0.30	7.0	Higuchi and Connors method	Noelle Martine Gosselet 2002

gossypol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
518.55	8	6	6.38				SF_C970	None		Not checked

SMILES: CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](2).[gossypol]	3.65		7.0	25.0	UV-vis spectroscopy	Xue-yi Ma 2005

guanidinium-containing modified BCD

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0167	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[guanidinium-containing modified BCD](1).[m-cresol purple]	3.20		7.0	25.0	fluorescence spectroscopy	Paul J. Smith 1998

guest compound 10

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VR_C83	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2,2'-Bipyridine-4,4'-dicarboxy-bridged bis(6-O-b-cyclodextrin)](1).[guest compound 10]	5.54	4.00	7.0	25.0	Fluorescence spectroscopy	David S. Lawrence 1994

guest compound 11

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VR_C84	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2,2'-Bipyridine-4,4'-dicarboxy-bridged bis(6-O-b-cyclodextrin)](1).[guest compound 11]	6.79	5.78	7.0	25.0	Fluorescence spectroscopy	David S. Lawrence 1994

guest compound 12

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VR_C85	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2,2'-Bipyridine-4,4'-dicarboxy-bridged bis(6-O-b-cyclodextrin)](1).[guest compound 12]	7.20	6.30	7.0	25.0	Fluorescence spectroscopy	David S. Lawrence 1994

guest compound 8

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VR_C81	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2,2'-Bipyridine-4,4'-dicarboxy-bridged bis(6-O-b-cyclodextrin)](1).[guest compound 8]	4.20	3.00	7.0	25.0	Fluorescence spectroscopy	David S. Lawrence 1994

guest compound 9

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VR_C82	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2,2'-Bipyridine-4,4'-dicarboxy-bridged bis(6-O-b-cyclodextrin)](1).[guest compound 9]	4.30	3.00	7.0	25.0	Fluorescence spectroscopy	David S. Lawrence 1994

gymnemic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					NT_a0070	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[g-Cyclodextrin](1).[gymnemic acid]	5.52	4.60	4.5	25.0	isothermal titration calorimetry	Oda, Masayuki 2005
[g-Cyclodextrin](1).[gymnemic acid]	5.65	4.70	5.5	25.0	isothermal titration calorimetry	Oda, Masayuki 2005
[g-Cyclodextrin](1).[gymnemic acid]	5.74	4.70	7.4	25.0	isothermal titration calorimetry	Oda, Masayuki 2005
[g-Cyclodextrin](1).[gymnemic acid]	5.72	4.70	9.5	25.0	isothermal titration calorimetry	Oda, Masayuki 2005
[g-Cyclodextrin](1).[gymnemic acid]	5.76	4.78	7.4	20.2	isothermal titration calorimetry	Oda, Masayuki 2005
[g-Cyclodextrin](1).[gymnemic acid]	5.74	4.70	7.4	25.1	isothermal titration calorimetry	Oda, Masayuki 2005
[g-Cyclodextrin](1).[gymnemic acid]	5.71	4.70	7.4	30.1	isothermal titration calorimetry	Oda, Masayuki 2005
[g-Cyclodextrin](1).[gymnemic acid]	5.71	4.60	7.4	35.1	isothermal titration calorimetry	Oda, Masayuki 2005

haloperidol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
375.86	3	1	4.36				JN_60	None		Not checked

SMILES: OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[haloperidol]	3.32	7.0	27.0	UV-vis spectroscopy, NMR, differential scanning calorimetry	Gregory Gregoriadis 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[haloperidol]	3.05	7.0	37.0	UV-vis spectroscopy, NMR, differential scanning calorimetry	Gregory Gregoriadis 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[haloperidol]	2.91	7.0	47.0	UV-vis spectroscopy, NMR, differential scanning calorimetry	Gregory Gregoriadis 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[haloperidol]	2.72	7.0	57.0	UV-vis spectroscopy, NMR, differential scanning calorimetry	Gregory Gregoriadis 1997
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[haloperidol]	3.37	7.0	27.0	UV-vis spectroscopy, NMR, differential scanning calorimetry	Gregory Gregoriadis 1997
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[haloperidol]	3.13	7.0	37.0	UV-vis spectroscopy, NMR, differential scanning calorimetry	Gregory Gregoriadis 1997
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[haloperidol]	3.01	7.0	47.0	UV-vis spectroscopy, NMR, differential scanning calorimetry	Gregory Gregoriadis 1997
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[haloperidol]	2.81	7.0	57.0	UV-vis spectroscopy, NMR, differential scanning calorimetry	Gregory Gregoriadis 1997

harmane

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
184.24	1	1	1.97				SF_C828	None		Not checked

SMILES: CC1=NCCc2c1[nH]c3ccccc23

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[harmane]	2.62	1.48	7.8	22.0	Fluorescence spectroscopy	B. del Castillo 2003
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin isomeric purity >80 %](1).[harmane]	2.06	1.62	7.8	22.0	Fluorescence spectroscopy	B. del Castillo 2003
[Heptakis(2,3,6-tri-O-Methyl)-b-Cyclodextrin](1).[harmane]	1.36	1.15	7.8	22.0	Fluorescence spectroscopy	B. del Castillo 2003

harmine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
212.25	2	1	3.03				SF_C829	None		Not checked

SMILES: COc1ccc2c([nH]c3c(C)nccc23)c1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[harmine]	2.46	0.85	7.8	22.0	Fluorescence spectroscopy	B. del Castillo 2003
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin isomeric purity >80 %](1).[harmine]	2.05	1.34	7.8	22.0	Fluorescence spectroscopy	B. del Castillo 2003
[Heptakis(2,3,6-tri-O-Methyl)-b-Cyclodextrin](1).[harmine]	2.32	1.53	7.8	22.0	Fluorescence spectroscopy	B. del Castillo 2003

heptakis(2,3,6-tri-O-2-(2-(2-methoxyethoxy)ethoxy)ethyl)-β-cyclodextrin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0060	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[heptakis(2,3,6-tri-O-2-(2-(2-methoxyethoxy)ethoxy)ethyl)-β-cyclodextrin ](1).[meso-tetra(4-carboxyphenyl)porphyrin]	8.00				NMR spectroscopy	John T. Groves 2004
[heptakis(2,3,6-tri-O-2-(2-(2-methoxyethoxy)ethoxy)ethyl)-β-cyclodextrin ](1).[manganese(III) tetrakis(4-carboxyphenyl) porphyrin]	6.08		7.4		NMR spectroscopy	John T. Groves 2004

heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0059	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[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
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[D-Ala-D-Phe]	2.28				Capillary electrophoresis	Bezhan Chankvetadze 2004
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[D-Ala-D-Phe]	2.28	1.15	2.5	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[D-Ala-D-Phe]	1.76	1.00	5.3	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[L-Phe-L-Phe]	2.54				Capillary electrophoresis	Bezhan Chankvetadze 2004
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[L-Phe-L-Phe]	2.54	1.68	2.5	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[L-Phe-L-Phe]	1.80	0.70	5.3	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[D-Phe-D-Phe]	2.51				Capillary electrophoresis	Bezhan Chankvetadze 2004
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[D-Phe-D-Phe]	2.51	1.74	2.5	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[D-Phe-D-Phe]	1.83	0.70	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
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[D-Asp-D-PheOMe]	2.26				Capillary electrophoresis	Bezhan Chankvetadze 2004
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[D-Asp-D-PheOMe]	2.26	1.36	2.5	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[D-Asp-D-PheOMe]	1.85	1.11	5.3	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[L-Phe-L-Ala]	2.12				Capillary electrophoresis	Bezhan Chankvetadze 2004
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[L-Phe-L-Ala]	2.12	1.08	2.5	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[L-Phe-L-Ala]	1.76	0.85	5.3	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[D-Phe-D-Ala]	2.10				Capillary electrophoresis	Bezhan Chankvetadze 2004
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[D-Phe-D-Ala]	2.10	1.30	2.5	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[D-Phe-D-Ala]	1.73	0.90	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-Tyr]	1.69	1.08	5.3	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis(2,3-di-O-acetyl-6-sulfo)-b-CD](1).[D-Ala-D-Tyr]	1.73	1.08	5.3	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003