OpenMolDB

3a,7a,12a-trihydroxy-5b-cholanoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
408.57	5	4	3.45				VR_C34	None		Not checked

SMILES: C[C@H](CCC(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
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[3a,7a,12a-trihydroxy-5b-cholanoic acid]	3.43	1.40		25.0	Isothermal Titration Calorimetry	Fredrik Ollila 2001

3’-Deoxyadenosine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
251.24	7	3	-0.37				SF_C1766	None		Not checked

SMILES: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)C[C@H]3O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3’-Deoxyadenosine ]	1.40	0.81	7.0	25.0	Circular dichroism spectroscopy	Bradley D. Anderson 1990

4,4'-Dibromobiphenyl

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
312.00	0	0	4.88				nt0262	None		Not checked

SMILES: Brc1ccc(cc1)c2ccc(Br)cc2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4,4'-Dibromobiphenyl]	3.64			25.0		Kenneth A. Connors 1995

4,4'-Dichlorobiphenyl

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
223.10	0	0	4.66				nt0266	None		Not checked

SMILES: Clc1ccc(cc1)c2ccc(Cl)cc2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4,4'-Dichlorobiphenyl]	3.01			25.0		Kenneth A. Connors 1995

4,4'-Dicyanobiphenyl

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
204.23	2	0	3.10				nt0271	None		Not checked

SMILES: N#Cc1ccc(cc1)c2ccc(cc2)C#N

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4,4'-Dicyanobiphenyl]	2.48			25.0		Kenneth A. Connors 1995

4,4'-Dihydroxybiphenyl

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
186.21	2	2	2.76				nt0281	None		Not checked

SMILES: Oc1ccc(cc1)c2ccc(O)cc2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4,4'-Dihydroxybiphenyl]	1.61			25.0		Kenneth A. Connors 1995

4,4'-Dihydroxybiphenyl

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
186.21	2	2	2.76				nt0282	None		Not checked

SMILES: Oc1ccc(cc1)c2ccc(O)cc2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

4,4'-Dimethylbiphenyl

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
182.26	0	0	3.97				nt0309	None		Not checked

SMILES: Cc1ccc(cc1)c2ccc(C)cc2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4,4'-Dimethylbiphenyl]	3.00			25.0		Kenneth A. Connors 1995

4,4'-Dinitrobiphenyl

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
244.20	2	0	4.22				nt0344	None		Not checked

SMILES: [O-][N+](=O)c1ccc(cc1)c2ccc(cc2)[N+]([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4,4'-Dinitrobiphenyl]	2.93			25.0		Kenneth A. Connors 1995

4,4'-azodibenzoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
270.24	6	2	3.50				SF_C713	None		Not checked

SMILES: OC(=O)c1ccc(cc1)N=Nc2ccc(cc2)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4,4'-azodibenzoic acid]	4.00		7.0		UV-vis spectroscopy	Akira Harada 2005

4,4'-azopyridine ligand

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1188	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4,4'-azopyridine ligand]	2.47	1.56	7.0	25.0	UV-vis spectroscopy	Donal H. Macartney 2000
[a-Cyclodextrin](1).[4,4'-azopyridine ligand]	2.44	0.70	7.0	25.0	NMR spectroscopy	Donal H. Macartney 2000
[b-Cyclodextrin](1).[4,4'-azopyridine ligand]	2.64	2.04	7.0	25.0	UV-vis spectroscopy	Donal H. Macartney 2000
[b-Cyclodextrin](1).[4,4'-azopyridine ligand]	2.49	1.48	7.0	25.0	NMR spectroscopy	Donal H. Macartney 2000

4,4'-bianilino-bridged bis(6-amino-6-deoxy-β-cyclodextrin)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0129	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[4,4'-bianilino-bridged bis(6-amino-6-deoxy-β-cyclodextrin)](1).[neutral red]	3.14	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[4,4'-bianilino-bridged bis(6-amino-6-deoxy-β-cyclodextrin)](1).[acridine red]	3.91	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[4,4'-bianilino-bridged bis(6-amino-6-deoxy-β-cyclodextrin)](1).[ammonium 8-anilino-1-naphthalenesulfonate]	2.81	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[4,4'-bianilino-bridged bis(6-amino-6-deoxy-β-cyclodextrin)](1).[sodium-6-toluidino-2-naphthalenesulfonate]	3.74	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[4,4'-bianilino-bridged bis(6-amino-6-deoxy-β-cyclodextrin)](1).[rhodamine B]	3.83	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003

4,4'-di-tert-butylphenyl benzoate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
310.43	2	0	5.50				SF_C1336	None		Not checked

SMILES: O=C(OC1=CC=C(C(C)(C)C)C=C1)C2=CC=C(C(C)(C)C)C=C2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[BCD dimer derivative 2](1).[4,4'-di-tert-butylphenyl benzoate]	4.70		7.0	25.0	Fluorescence spectroscopy	Ronald Breslow 1990

4,4’-bipyridine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
156.18	2	0	2.14				JN_C_1	None		Not checked

SMILES: c1cc(ccn1)c2ccncc2

Supramolecules

Name	log K	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4,4’-bipyridine]	1.39	25.0	stopped-ﬂow spectrophotometry	R.Prado-Gotor 2006
[b-Cyclodextrin](1).[4,4’-bipyridine]	2.01	25.0	stopped-ﬂow spectrophotometry	R.Prado-Gotor 2006
[g-Cyclodextrin](1).[4,4’-bipyridine]	1.65	25.0	stopped-ﬂow spectrophotometry	R.Prado-Gotor 2006

4-(1-imidazolyl)phenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
160.17	2	1	1.58				SF_C933	None		Not checked

SMILES: Oc1ccc(cc1)n2ccnc2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-(1-imidazolyl)phenol]	3.16	1.88		25.0	Electrospray Mass Spectrometry	Yannis L. Loukas 2003