OpenMolDB

Azapropazone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
300.36	6	0	1.50				nt0047	None		Not checked

SMILES: CCCC1C(=O)N2N(C1=O)C(=Nc3ccc(C)cc23)N(C)C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[Azapropazone]	1.56			25.0		Kenneth A. Connors 1995

Azapropazone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
300.36	6	0	1.50				nt0957	None		Not checked

SMILES: CCCC1C(=O)N2N(C1=O)C(=Nc3ccc(C)cc23)N(C)C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Azapropazone]	1.56			25.0		Kenneth A. Connors 1995

Azure A

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
291.80	3	1	0.96				SF_C1811	None		Not checked

SMILES: [Cl-].CN(C)c1ccc2nc3ccc(N)cc3[s+]c2c1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Azure A]	2.04	1.60	10.5	20.0	Fluorescence spectroscopy	Jean-Jacques Aaron 1995

BCD derivate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					CY-2001.9	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[BCD derivate](1).[cholate]	3.22		7.0	25.0	Fluorescence spectroscopy	Yu Liu 2004
[BCD derivate](1).[deoxycholate]	3.42		7.0	25.0	Fluorescence spectroscopy	Yu Liu 2004
[BCD derivate](1).[2-naphthalenesulfonate]	3.13	0.10	7.2	25.0	calorimetric titration	Yoshihisa Inoue 1993

BCD dimer derivative 1

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0302	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[BCD dimer derivative 1](1).[6-(4-tert-butylanilino)-2-naphthalenesulfonate]	6.60		7.0	25.0	Fluorescence spectroscopy	Ronald Breslow 1990
[BCD dimer derivative 1](1).[BNS derivative 4]	8.60	7.30	7.0	25.0	Fluorescence spectroscopy	Ronald Breslow 1990
[BCD dimer derivative 1](1).[derivative 5]	10.00	9.00	7.0	25.0	Fluorescence spectroscopy	Ronald Breslow 1990

BCD dimer derivative 1a

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0299	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[BCD dimer derivative 1a](1).[porphyrin]	5.90		7.0	25.0	Fluorescence spectroscopy	Roeland J. M. Nolte 1996

BCD dimer derivative 1b

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0300	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[BCD dimer derivative 1b](1).[porphyrin]	5.60		7.0	25.0	Fluorescence spectroscopy	Roeland J. M. Nolte 1996

BCD dimer derivative 1c

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0301	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[BCD dimer derivative 1c](1).[porphyrin]	7.70		7.0	25.0	Fluorescence spectroscopy	Roeland J. M. Nolte 1996

BCD dimer derivative 2

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0297	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[BCD dimer derivative 2](1).[6-(4-tert-butylanilino)-2-naphthalenesulfonate]	6.70		7.0	25.0	Circular dichroism spectroscopy	Ronald Breslow 1989
[BCD dimer derivative 2](1).[6-(4-tert-butylanilino)-2-naphthalenesulfonate]	5.30		7.0	25.0	Fluorescence spectroscopy	Ronald Breslow 1990
[BCD dimer derivative 2](1).[di-p-tert-butylphenyl phosphate]	5.00		7.0	25.0	Fluorescence spectroscopy	Ronald Breslow 1990
[BCD dimer derivative 2](1).[4,4'-di-tert-butylphenyl benzoate]	4.70		7.0	25.0	Fluorescence spectroscopy	Ronald Breslow 1990
[BCD dimer derivative 2](1).[acetylene derivative ]	3.95	3.30			Circular dichroism spectroscopy	Ronald Breslow 1989
[BCD dimer derivative 2](1).[trans-stilbene derivative ]	4.30	4.00			Circular dichroism spectroscopy	Ronald Breslow 1989
[BCD dimer derivative 2](1).[ester derivative]	4.11	2.00			Circular dichroism spectroscopy	Ronald Breslow 1989
[BCD dimer derivative 2](1).[ester derivative]	8.00	7.90	7.0	25.0	Circular dichroism spectroscopy	Ronald Breslow 1989
[BCD dimer derivative 2](1).[dihydrostilbene derivative]	4.00				Circular dichroism spectroscopy	Ronald Breslow 1989
[BCD dimer derivative 2](1).[N-methylamide derivative]	3.95	3.48			Circular dichroism spectroscopy	Ronald Breslow 1989
[BCD dimer derivative 2](1).[cis-stilbene derivative]	3.48		7.0	25.0	Circular dichroism spectroscopy	Ronald Breslow 1989
[BCD dimer derivative 2](1).[amide derivative]	4.38	3.60	7.0	25.0	Circular dichroism spectroscopy	Ronald Breslow 1989
[BCD dimer derivative 2](1).[disulfide derivative]	6.00	5.48	7.0	25.0	Circular dichroism spectroscopy	Ronald Breslow 1989
[BCD dimer derivative 2](1).[fumarate derivative]	3.48		7.0	25.0	Circular dichroism spectroscopy	Ronald Breslow 1989
[BCD dimer derivative 2](1).[cyclopropene derivative]	8.54		7.0	25.0	Circular dichroism spectroscopy	Ronald Breslow 1989
[BCD dimer derivative 2](1).[cyclopropane derivative]	8.00		7.0	25.0	Circular dichroism spectroscopy	Ronald Breslow 1989
[BCD dimer derivative 2](1).[p-tert-butylphenol derivative]	4.20	3.60	7.0	25.0	Circular dichroism spectroscopy	Ronald Breslow 1989

BCD dimer derivative 4

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0298	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[BCD dimer derivative 4](1).[cyclopropene derivative]	5.11			25.0	Circular dichroism spectroscopy	Ronald Breslow 1989
[BCD dimer derivative 4](1).[cyclopropene derivative]	8.85		7.0	25.0	Circular dichroism spectroscopy	Ronald Breslow 1989

BCD polymer

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					CY-2001.8	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[BCD polymer](1).[6-(p-toluidino)-2-naphtalene-6-sulfonate]	4.97				fluorescence spectroscopy	Nobuhiko Yui 2006
[BCD polymer](2).[6-(p-toluidino)-2-naphtalene-6-sulfonate]	5.41				fluorescence spectroscopy	Nobuhiko Yui 2006
[BCD polymer](1).[ursodeoxycholic acid]	3.85		7.4	24.0	HPLC-method	G. Puglisi 1997
[BCD polymer](1).[ursodeoxycholic acid]	3.70		7.4	37.0	HPLC-method	G. Puglisi 1997
[BCD polymer](1).[ursodeoxycholic acid]	3.41		7.4	45.0	HPLC-method	G. Puglisi 1997
[BCD polymer](1).[chenodeoxycholic acid]	2.83		7.4	25.0	HPLC-method	G. Puglisi 1997
[BCD polymer](1).[dibenzofuran]	4.23	3.30		25.0	Fluorescence anisotropy titrations	Gustavo González-Gaitano 2005
[BCD polymer](1).[2-hydroxydibenzofuran]	3.92	2.48		25.0	Fluorescence anisotropy titrations	Gustavo González-Gaitano 2005
[BCD polymer](1).[dibenzofuran 2-carboxylate]	3.59	2.60	8.0	25.0	Fluorescence anisotropy titrations	Gustavo González-Gaitano 2005
[BCD polymer](1).[lidocaine]	0.84	-0.22	5.7	25.0	HPLC-method	Mitsuru Hashida 2005
[BCD polymer](1).[ketoprofen]	2.72	1.95	5.7	25.0	HPLC-method	Mitsuru Hashida 2005

BCD polymer H

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					CY-2001.81	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[BCD polymer H](1).[dibenzofuran]	3.95	3.30		25.0	Fluorescence anisotropy titrations	Gustavo González-Gaitano 2005
[BCD polymer H](1).[2-hydroxydibenzofuran]	4.11	2.90		25.0	Fluorescence anisotropy titrations	Gustavo González-Gaitano 2005
[BCD polymer H](1).[dibenzofuran 2-carboxylate]	3.14	1.90	8.0	25.0	Fluorescence anisotropy titrations	Gustavo González-Gaitano 2005

BCD tetramer

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0303	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[BCD tetramer](1).[Porphyrins]	8.46	7.30	7.0	25.0	Fluorescence spectroscopy	David S. Lawrence 1995
[BCD tetramer](1).[Porphyrins]	7.00	6.00	3.0	25.0	Fluorescence spectroscopy	David S. Lawrence 1995

BMS-191435(R)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VR_C13	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[BMS-191435(R)]	1.78		2.58	25.0	Chiral capillary electrophoresis	Jinping Liu 1997
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[BMS-191435(R)]	1.83		2.58	25.0	Chiral capillary electrophoresis	Jinping Liu 1997

BMS-191435(S)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VR_C14	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[BMS-191435(S)]	1.98		2.58	25.0	Chiral capillary electrophoresis	Jinping Liu 1997
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[BMS-191435(S)]	1.93		2.58	25.0	Chiral capillary electrophoresis	Jinping Liu 1997