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PubMed code 11133078

Compile data set for download or QSAR
Found 20 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095105
PNG
(4-{2-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenyl]-[1,...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C1(OCCO1)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O8S2/c1-2-19-40(32,33)31-15-11-24(12-16-31)30-13-9-23(10-14-30)29(38-17-18-39-29)22-3-5-25(6-4-22)41(34,35)26-7-8-27-28(20-26)37-21-36-27/h3-8,20,23-24H,2,9-19,21H2,1H3
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 0.0100n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095111
PNG
(4-{(4R,5R)-2-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phe...)
Show SMILES CCOC(=O)N1CCC(CC1)N1CCC(CC1)C1(O[C@H](C)[C@@H](C)O1)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H40N2O8S/c1-4-37-30(34)33-17-13-25(14-18-33)32-15-11-24(12-16-32)31(40-21(2)22(3)41-31)23-5-7-26(8-6-23)42(35,36)27-9-10-28-29(19-27)39-20-38-28/h5-10,19,21-22,24-25H,4,11-18,20H2,1-3H3/t21-,22-/m1/s1
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 0.0300n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095097
PNG
(4-{2-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenyl]-[1,...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C1(SCCS1)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O6S4/c1-2-19-40(32,33)31-15-11-24(12-16-31)30-13-9-23(10-14-30)29(38-17-18-39-29)22-3-5-25(6-4-22)41(34,35)26-7-8-27-28(20-26)37-21-36-27/h3-8,20,23-24H,2,9-19,21H2,1H3
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 0.0310n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50092959
PNG
(4-{1-[4-(4-Methoxy-benzenesulfonyl)-phenyl]-vinyl}...)
Show SMILES CCOC(=O)N1CCC(CC1)N1CCC(CC1)C(=C)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C28H36N2O5S/c1-4-35-28(31)30-19-15-24(16-20-30)29-17-13-23(14-18-29)21(2)22-5-9-26(10-6-22)36(32,33)27-11-7-25(34-3)8-12-27/h5-12,23-24H,2,4,13-20H2,1,3H3
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 0.0700n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095112
PNG
(4-{2-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenyl]-[1,...)
Show SMILES CCOC(=O)N1CCC(CC1)N1CCC(CC1)C1(OCCO1)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H36N2O8S/c1-2-35-28(32)31-15-11-23(12-16-31)30-13-9-22(10-14-30)29(38-17-18-39-29)21-3-5-24(6-4-21)40(33,34)25-7-8-26-27(19-25)37-20-36-26/h3-8,19,22-23H,2,9-18,20H2,1H3
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 0.0730n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095106
PNG
(4-{2-[4-(4-Methoxy-benzenesulfonyl)-phenyl]-[1,3]d...)
Show SMILES CCOC(=O)N1CCC(CC1)N1CCC(CC1)C1(SCCS1)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C29H38N2O5S3/c1-3-36-28(32)31-18-14-24(15-19-31)30-16-12-23(13-17-30)29(37-20-21-38-29)22-4-8-26(9-5-22)39(33,34)27-10-6-25(35-2)7-11-27/h4-11,23-24H,3,12-21H2,1-2H3
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 0.110n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095114
PNG
(4-[4-(Benzo[1,3]dioxole-5-sulfonyl)-benzoyl]-[1,4'...)
Show SMILES CCOC(=O)N1CCC(CC1)N1CCC(CC1)C(=O)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H32N2O7S/c1-2-34-27(31)29-15-11-21(12-16-29)28-13-9-20(10-14-28)26(30)19-3-5-22(6-4-19)37(32,33)23-7-8-24-25(17-23)36-18-35-24/h3-8,17,20-21H,2,9-16,18H2,1H3
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 0.130n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095109
PNG
(4-{2-[4-(4-Methoxy-benzenesulfonyl)-phenyl]-[1,3]d...)
Show SMILES CCOC(=O)N1CCC(CC1)N1CCC(CC1)C1(OCCO1)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C29H38N2O7S/c1-3-36-28(32)31-18-14-24(15-19-31)30-16-12-23(13-17-30)29(37-20-21-38-29)22-4-8-26(9-5-22)39(33,34)27-10-6-25(35-2)7-11-27/h4-11,23-24H,3,12-21H2,1-2H3
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 0.160n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095098
PNG
(4-{2-[4-(4-Methoxy-benzenesulfonyl)-phenyl]-[1,3]d...)
Show SMILES CCOC(=O)N1CCC(CC1)N1CCC(CC1)C1(OCCCO1)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C30H40N2O7S/c1-3-37-29(33)32-19-15-25(16-20-32)31-17-13-24(14-18-31)30(38-21-4-22-39-30)23-5-9-27(10-6-23)40(34,35)28-11-7-26(36-2)8-12-28/h5-12,24-25H,3-4,13-22H2,1-2H3
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 0.720n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095101
PNG
(4-{2-[4-(Benzo[1,3]dioxole-5-sulfinyl)-phenyl]-[1,...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C1(SCCS1)c1ccc(cc1)S(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O5S4/c1-2-19-40(33,34)31-15-11-24(12-16-31)30-13-9-23(10-14-30)29(37-17-18-38-29)22-3-5-25(6-4-22)39(32)26-7-8-27-28(20-26)36-21-35-27/h3-8,20,23-24H,2,9-19,21H2,1H3
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 0.820n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095102
PNG
(4-{2-[4-(Benzo[1,3]dioxole-5-sulfinyl)-phenyl]-[1,...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C1(OCCO1)c1ccc(cc1)S(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O7S2/c1-2-19-40(33,34)31-15-11-24(12-16-31)30-13-9-23(10-14-30)29(37-17-18-38-29)22-3-5-25(6-4-22)39(32)26-7-8-27-28(20-26)36-21-35-27/h3-8,20,23-24H,2,9-19,21H2,1H3
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 0.823n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095108
PNG
(CHEMBL91232 | [4-(Benzo[1,3]dioxole-5-sulfonyl)-ph...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C(=O)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H34N2O7S2/c1-2-17-37(31,32)29-15-11-22(12-16-29)28-13-9-21(10-14-28)27(30)20-3-5-23(6-4-20)38(33,34)24-7-8-25-26(18-24)36-19-35-25/h3-8,18,21-22H,2,9-17,19H2,1H3
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 1n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095107
PNG
(4-{(4R,5R)-2-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phe...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C1(O[C@H](C)[C@@H](C)O1)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H42N2O8S2/c1-4-19-42(34,35)33-17-13-26(14-18-33)32-15-11-25(12-16-32)31(40-22(2)23(3)41-31)24-5-7-27(8-6-24)43(36,37)28-9-10-29-30(20-28)39-21-38-29/h5-10,20,22-23,25-26H,4,11-19,21H2,1-3H3/t22-,23-/m1/s1
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 1.20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095104
PNG
(4-{(4S,5S)-2-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phe...)
Show SMILES CCOC(=O)N1CCC(CC1)N1CCC(CC1)C1(O[C@@H](C)[C@H](C)O1)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H40N2O8S/c1-4-37-30(34)33-17-13-25(14-18-33)32-15-11-24(12-16-32)31(40-21(2)22(3)41-31)23-5-7-26(8-6-23)42(35,36)27-9-10-28-29(19-27)39-20-38-28/h5-10,19,21-22,24-25H,4,11-18,20H2,1-3H3/t21-,22-/m0/s1
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 1.80n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095113
PNG
(4-[4-(4-Methoxy-benzenesulfonyl)-benzoyl]-[1,4']bi...)
Show SMILES CCOC(=O)N1CCC(CC1)N1CCC(CC1)C(=O)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C27H34N2O6S/c1-3-35-27(31)29-18-14-22(15-19-29)28-16-12-21(13-17-28)26(30)20-4-8-24(9-5-20)36(32,33)25-10-6-23(34-2)7-11-25/h4-11,21-22H,3,12-19H2,1-2H3
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 2.90n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095103
PNG
(4-{2-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenyl]-tet...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C1(CCCO1)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C30H40N2O7S2/c1-2-20-40(33,34)32-17-12-25(13-18-32)31-15-10-24(11-16-31)30(14-3-19-39-30)23-4-6-26(7-5-23)41(35,36)27-8-9-28-29(21-27)38-22-37-28/h4-9,21,24-25H,2-3,10-20,22H2,1H3
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 5.10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095110
PNG
(4-{(4R,5R)-2-[4-(Benzo[1,3]dioxole-5-sulfinyl)-phe...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C1(O[C@H](C)[C@@H](C)O1)c1ccc(cc1)S(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H42N2O7S2/c1-4-19-42(35,36)33-17-13-26(14-18-33)32-15-11-25(12-16-32)31(39-22(2)23(3)40-31)24-5-7-27(8-6-24)41(34)28-9-10-29-30(20-28)38-21-37-29/h5-10,20,22-23,25-26H,4,11-19,21H2,1-3H3/t22-,23-,41?/m1/s1
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 9.10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095099
PNG
(4-{2-[4-(Benzo[1,3]dioxole-5-sulfinyl)-phenyl]-tet...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C1(CCCO1)c1ccc(cc1)S(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C30H40N2O6S2/c1-2-20-40(34,35)32-17-12-25(13-18-32)31-15-10-24(11-16-31)30(14-3-19-38-30)23-4-6-26(7-5-23)39(33)27-8-9-28-29(21-27)37-22-36-28/h4-9,21,24-25H,2-3,10-20,22H2,1H3
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 12n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095096
PNG
(4-{2-[4-(4-Methoxy-benzenesulfonyl)-phenyl]-[1,3]d...)
Show SMILES CCOC(=O)N1CCC(CC1)N1CCC(CC1)C1(SCCCS1)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C30H40N2O5S3/c1-3-37-29(33)32-19-15-25(16-20-32)31-17-13-24(14-18-31)30(38-21-4-22-39-30)23-5-9-27(10-6-23)40(34,35)28-11-7-26(36-2)8-12-28/h5-12,24-25H,3-4,13-22H2,1-2H3
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 14n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095100
PNG
(CHEMBL328659 | [4-(Benzo[1,3]dioxole-5-sulfinyl)-p...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C(=O)c1ccc(cc1)S(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H34N2O6S2/c1-2-17-37(32,33)29-15-11-22(12-16-29)28-13-9-21(10-14-28)27(30)20-3-5-23(6-4-20)36(31)24-7-8-25-26(18-24)35-19-34-25/h3-8,18,21-22H,2,9-17,19H2,1H3
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 35n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%