OpenMolDB

concanavalin A

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
552.60	10	3	2.53				JN_68	None		Not checked

SMILES: CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O.CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-]

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[high-mannose type oligosaccharide-branched CD](1).[concanavalin A]	7.20	6.56	5.3	25.0	surface plasmon resonance	Kenjiro Hattori 1997

concanavalin A

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
552.60	10	3	2.53				JN_472	None		Not checked

SMILES: CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O.CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-]

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[maltose-ACD conjugate](1).[concanavalin A]	3.48		7.4	25.0	fluorescence spectroscopy	Nobuhiko Yui 2005
[maltose-polyrotaxane conjugate](1).[concanavalin A]	4.76		7.4	25.0	fluorescence spectroscopy	Nobuhiko Yui 2005

copper(II) complex of 6-deoxy-6-N-histamine-b-CD

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0261	None

SMILES:

Supramolecules

Name	log K	T(°C)	Method	Ref
[copper(II) complex of 6-deoxy-6-N-histamine-b-CD](1).[L-LeuO-]	14.89	25.0	Potentiometric titration	Rosangela Marchelli, Enrico Rizzarelli 1994
[copper(II) complex of 6-deoxy-6-N-histamine-b-CD](1).[D-LeuO-]	14.96	25.0	Potentiometric titration	Rosangela Marchelli, Enrico Rizzarelli 1994
[copper(II) complex of 6-deoxy-6-N-histamine-b-CD](1).[L-NValO-]	14.80	25.0	Potentiometric titration	Rosangela Marchelli, Enrico Rizzarelli 1994
[copper(II) complex of 6-deoxy-6-N-histamine-b-CD](1).[D-NValO-]	14.87	25.0	Potentiometric titration	Rosangela Marchelli, Enrico Rizzarelli 1994
[copper(II) complex of 6-deoxy-6-N-histamine-b-CD](1).[L-PheO-]	15.68	25.0	Potentiometric titration	Rosangela Marchelli, Enrico Rizzarelli 1994
[copper(II) complex of 6-deoxy-6-N-histamine-b-CD](1).[D-PheO-]	15.85	25.0	Potentiometric titration	Rosangela Marchelli, Enrico Rizzarelli 1994
[copper(II) complex of 6-deoxy-6-N-histamine-b-CD](1).[L-TyrO-]	14.82	25.0	Potentiometric titration	Rosangela Marchelli, Enrico Rizzarelli 1994
[copper(II) complex of 6-deoxy-6-N-histamine-b-CD](1).[D-TyrO-]	15.22	25.0	Potentiometric titration	Rosangela Marchelli, Enrico Rizzarelli 1994
[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
[copper(II) complex of 6-deoxy-6-N-histamine-b-CD](1).[D-HisO-]	16.70	25.0	Potentiometric titration	Rosangela Marchelli, Enrico Rizzarelli 1994

corticosterone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
346.46	4	2	2.67				JN_435	None		Not checked

SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[pyrene-appended GCD (g-P1)](1).[corticosterone]	2.74			25.0	absorption and fluorescence spectroscopy	Akihiko Ueno 1990

cortisone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
360.44	5	2	1.99				SF_C1682	None		Not checked

SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[cortisone]	3.42		7.0	30.0	UV-vis spectroscopy	Ashim K. Mitra 1990
[b-Cyclodextrin](2).[cortisone]	3.76		7.0	30.0	UV-vis spectroscopy	Ashim K. Mitra 1990

cortisone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
360.44	5	2	1.99				JN_436	None		Not checked

SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[pyrene-appended GCD (g-P1)](1).[cortisone]	2.93			25.0	absorption and fluorescence spectroscopy	Akihiko Ueno 1990

coumarin 156

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C620	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[coumarin 156]	2.34	1.34	7.0	20.0	UV-Vis spectroscopy and fluorescence spectroscopy	Kankan Bhattacharyya 2005
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](2).[coumarin 156]	3.53	2.53	7.0	20.0	UV-Vis spectroscopy and fluorescence spectroscopy	Kankan Bhattacharyya 2005
[Heptakis(2,3,6-tri-O-Methyl)-b-Cyclodextrin](1).[coumarin 156]	3.09	2.09	7.0	20.0	UV-Vis spectroscopy and fluorescence spectroscopy	Kankan Bhattacharyya 2005
[Heptakis(2,3,6-tri-O-Methyl)-b-Cyclodextrin](2).[coumarin 156]	4.59	3.59	7.0	20.0	UV-Vis spectroscopy and fluorescence spectroscopy	Kankan Bhattacharyya 2005

coumatetralyl

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
292.33	2	1	3.97				JN_196	None		Not checked

SMILES: OC1=C(C2CCCc3ccccc23)C(=O)c4ccccc4O1

Supramolecules

Name	log K	SD	T(°C)	Method	Ref
[b-Cyclodextrin](1).[coumatetralyl]	2.75	1.62	20.0	fluorescence spectroscopy	Jean-Jacques Aaron 1998
[b-Cyclodextrin](1).[coumatetralyl]	2.83			synchronous fluorescence measurements	Jean-Jacques Aaron 1998
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[coumatetralyl]	2.79	1.59	20.0	fluorescence spectroscopy	Jean-Jacques Aaron 1998

crystal violet (planar)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C204	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[crystal violet (planar)]	3.49		7.0	25.0	UV-vis spectroscopy	L. Garcia-Rio 2005

crystal violet (pyramidal)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C205	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[crystal violet (pyramidal)]	2.96		7.0	25.0	UV-vis spectroscopy	L. Garcia-Rio 2005

curcumin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
368.38	6	2	3.37				SF_C1547	None		Not checked

SMILES: COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[b-Cyclodextrin](2).[curcumin]	5.74	2.4	20.0	UV-vis spectroscopy	Bo Tang 2002
[b-Cyclodextrin](2).[curcumin]	5.51	2.4	35.0	UV-vis spectroscopy	Bo Tang 2002
[b-Cyclodextrin](2).[curcumin]	5.40	2.4	45.0	UV-vis spectroscopy	Bo Tang 2002
[b-Cyclodextrin](2).[curcumin]	5.22	2.4	55.0	UV-vis spectroscopy	Bo Tang 2002
[b-Cyclodextrin](2).[curcumin]	5.07	2.4	65.0	UV-vis spectroscopy	Bo Tang 2002

cyanobenzene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
103.12	1	0	1.56				JN_95	None		Not checked

SMILES: N#Cc1ccccc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[cyanobenzene]	1.89	1.11		25.0	Uv-vis and fluorescence spectroscopy	Qing-Xiang Guo 1998
[b-Cyclodextrin](1).[cyanobenzene]	2.23	0.90		25.0	Uv-vis and fluorescence spectroscopy	Qing-Xiang Guo 1998

cyclen

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1397	None

SMILES: [Ru]|1|2|3(|n4cccc5ccc6cccn|1c6c45)(|n7cccc8ccc9cccn|2c9c78)|n%10cccc%11cc(CN%12CCNCCNCCNCC%12)c%13cccn|3c%13c%10%11

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[g-Cyclodextrin](1).[cyclen]	1.28		7.6	25.0	NMR diffusion measurements	Yoram Cohen 1997

cyclobutanone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
70.09	1	0	0.74				JN_273	None		Not checked

SMILES: O=C1CCC1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[cyclobutanone]	0.86	-0.80	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[b-Cyclodextrin](1).[cyclobutanone]	0.97	-0.57	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[cyclobutanone]	1.10	-0.08	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996

cyclodecanone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
154.25	1	0	3.08				SF_C532	None		Not checked

SMILES: O=C1CCCCCCCCC1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[unique helical macromolecule consisting of a chromophoric polyacetylene backbone and a g-cyclodextrin as the side group](1).[cyclodecanone]	2.40			25.0	Absorpton and circular dichroism spectroscopies	Eiji Yashima 2006