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Compile Data Set for Download or QSAR

Found 91 hits with Last Name = 'barrett' and Initial = 'r'   
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
Adenosine receptor A1


(BOVINE)		BDBM50006730
PNG
((R)-2-Hydroxymethyl-5-[6-(1-methyl-2-phenyl-ethyla...)
Show SMILES CC(Cc1ccccc1)Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1O
Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)
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 18.2n/an/an/an/an/an/an/an/a



Whitby Research, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 265: 227-36 (1993)


BindingDB Entry DOI: 10.7270/Q23J3BGM
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50039998
PNG
(CHEMBL99129 | [(S)-1-((S)-1-Ethylcarbamoyl-butylca...)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
Show InChI InChI=1S/C21H33N3O4/c1-5-10-17(19(25)22-6-2)23-20(26)18(13-15(3)4)24-21(27)28-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t17-,18-/m0/s1
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 32n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-2 catalytic subunit


(Homo sapiens (Human))		BDBM50039995
PNG
(CHEMBL98777 | [(S)-1-(1-Ethylcarbamoyl-2-phenyl-et...)
Show SMILES CCNC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-4-26-23(29)22(16-19-11-7-5-8-12-19)27-24(30)21(15-18(2)3)28-25(31)32-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t21-,22?/m0/s1
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 35n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on human calpain 2 from placenta

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50040007
PNG
(CHEMBL316932 | [(S)-1-((S)-1-Ethylcarbamoyl-2-phen...)
Show SMILES CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-4-26-23(29)22(16-19-11-7-5-8-12-19)27-24(30)21(15-18(2)3)28-25(31)32-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t21-,22-/m0/s1
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 36n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-2 catalytic subunit


(Bos taurus)		BDBM50039995
PNG
(CHEMBL98777 | [(S)-1-(1-Ethylcarbamoyl-2-phenyl-et...)
Show SMILES CCNC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-4-26-23(29)22(16-19-11-7-5-8-12-19)27-24(30)21(15-18(2)3)28-25(31)32-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t21-,22?/m0/s1
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 40n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on bovine calpain 2 from heart

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-2 catalytic subunit


(Homo sapiens (Human))		BDBM50039994
PNG
(CHEMBL419898 | [(S)-1-(1-Ethylcarbamoyl-butylcarba...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
Show InChI InChI=1S/C21H33N3O4/c1-5-10-17(19(25)22-6-2)23-20(26)18(13-15(3)4)24-21(27)28-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t17?,18-/m0/s1
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 42n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on porcine calpain 2 from kidney

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-2 catalytic subunit


(Bos taurus)		BDBM50039994
PNG
(CHEMBL419898 | [(S)-1-(1-Ethylcarbamoyl-butylcarba...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
Show InChI InChI=1S/C21H33N3O4/c1-5-10-17(19(25)22-6-2)23-20(26)18(13-15(3)4)24-21(27)28-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t17?,18-/m0/s1
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 50n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on bovine calpain 2 from heart

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-2 catalytic subunit


(Homo sapiens (Human))		BDBM50039995
PNG
(CHEMBL98777 | [(S)-1-(1-Ethylcarbamoyl-2-phenyl-et...)
Show SMILES CCNC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-4-26-23(29)22(16-19-11-7-5-8-12-19)27-24(30)21(15-18(2)3)28-25(31)32-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t21-,22?/m0/s1
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 51n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on porcine calpain 2 from kidney

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50040009
PNG
(CHEMBL101791 | {(S)-1-[(S)-1-((S)-1-Ethylcarbamoyl...)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC
Show InChI InChI=1S/C27H44N4O5/c1-8-13-20(23(32)28-9-2)29-24(33)21(16-18(3)4)30-25(34)22(17-19-14-11-10-12-15-19)31-26(35)36-27(5,6)7/h10-12,14-15,18,20-22H,8-9,13,16-17H2,1-7H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35)/t20-,21-,22-/m0/s1
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 61n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50039994
PNG
(CHEMBL419898 | [(S)-1-(1-Ethylcarbamoyl-butylcarba...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
Show InChI InChI=1S/C21H33N3O4/c1-5-10-17(19(25)22-6-2)23-20(26)18(13-15(3)4)24-21(27)28-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t17?,18-/m0/s1
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 66n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on human calpain 1 from erythrocytes

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-2 catalytic subunit


(Homo sapiens (Human))		BDBM50039994
PNG
(CHEMBL419898 | [(S)-1-(1-Ethylcarbamoyl-butylcarba...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
Show InChI InChI=1S/C21H33N3O4/c1-5-10-17(19(25)22-6-2)23-20(26)18(13-15(3)4)24-21(27)28-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t17?,18-/m0/s1
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 73n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on human calpain 2 from placenta

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50039995
PNG
(CHEMBL98777 | [(S)-1-(1-Ethylcarbamoyl-2-phenyl-et...)
Show SMILES CCNC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-4-26-23(29)22(16-19-11-7-5-8-12-19)27-24(30)21(15-18(2)3)28-25(31)32-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t21-,22?/m0/s1
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 74n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on human calpain 1 from erythrocytes

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50039994
PNG
(CHEMBL419898 | [(S)-1-(1-Ethylcarbamoyl-butylcarba...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
Show InChI InChI=1S/C21H33N3O4/c1-5-10-17(19(25)22-6-2)23-20(26)18(13-15(3)4)24-21(27)28-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t17?,18-/m0/s1
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 78n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50039994
PNG
(CHEMBL419898 | [(S)-1-(1-Ethylcarbamoyl-butylcarba...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
Show InChI InChI=1S/C21H33N3O4/c1-5-10-17(19(25)22-6-2)23-20(26)18(13-15(3)4)24-21(27)28-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t17?,18-/m0/s1
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 78n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50039995
PNG
(CHEMBL98777 | [(S)-1-(1-Ethylcarbamoyl-2-phenyl-et...)
Show SMILES CCNC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-4-26-23(29)22(16-19-11-7-5-8-12-19)27-24(30)21(15-18(2)3)28-25(31)32-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t21-,22?/m0/s1
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 89n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50039995
PNG
(CHEMBL98777 | [(S)-1-(1-Ethylcarbamoyl-2-phenyl-et...)
Show SMILES CCNC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-4-26-23(29)22(16-19-11-7-5-8-12-19)27-24(30)21(15-18(2)3)28-25(31)32-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t21-,22?/m0/s1
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 89n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50039999
PNG
((S)-2-[(R)-3-((S)-2-Benzyloxycarbonylamino-4-methy...)
Show SMILES COC(=O)[C@H](C)NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C28H35N3O7/c1-18(2)15-23(31-28(36)38-17-21-13-9-6-10-14-21)25(33)30-22(16-20-11-7-5-8-12-20)24(32)26(34)29-19(3)27(35)37-4/h5-14,18-19,22-23H,15-17H2,1-4H3,(H,29,34)(H,30,33)(H,31,36)/t19-,22+,23-/m0/s1
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 92n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50040000
PNG
(CHEMBL327974 | {(R)-1-[(S)-1-((S)-1-Ethylcarbamoyl...)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC
Show InChI InChI=1S/C27H44N4O5/c1-8-13-20(23(32)28-9-2)29-24(33)21(16-18(3)4)30-25(34)22(17-19-14-11-10-12-15-19)31-26(35)36-27(5,6)7/h10-12,14-15,18,20-22H,8-9,13,16-17H2,1-7H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35)/t20-,21-,22+/m0/s1
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 93n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50039993
PNG
(CHEMBL330186 | [(S)-1-(3-Ethylcarbamoyl-propylcarb...)
Show SMILES CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C20H31N3O4/c1-4-21-18(24)11-8-12-22-19(25)17(13-15(2)3)23-20(26)27-14-16-9-6-5-7-10-16/h5-7,9-10,15,17H,4,8,11-14H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m0/s1
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 109n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50039993
PNG
(CHEMBL330186 | [(S)-1-(3-Ethylcarbamoyl-propylcarb...)
Show SMILES CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C20H31N3O4/c1-4-21-18(24)11-8-12-22-19(25)17(13-15(2)3)23-20(26)27-14-16-9-6-5-7-10-16/h5-7,9-10,15,17H,4,8,11-14H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m0/s1
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 109n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50040001
PNG
((S)-2-((S)-2-Amino-3-phenyl-propionylamino)-4-meth...)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC
Show InChI InChI=1S/C22H36N4O3/c1-5-10-18(21(28)24-6-2)25-22(29)19(13-15(3)4)26-20(27)17(23)14-16-11-8-7-9-12-16/h7-9,11-12,15,17-19H,5-6,10,13-14,23H2,1-4H3,(H,24,28)(H,25,29)(H,26,27)/t17-,18-,19-/m0/s1
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 116n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50039996
PNG
(CHEMBL98950 | Morpholine-4-carboxylic acid [(S)-1-...)
Show SMILES CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1
Show InChI InChI=1S/C17H32N4O4/c1-4-18-15(22)6-5-7-19-16(23)14(12-13(2)3)20-17(24)21-8-10-25-11-9-21/h13-14H,4-12H2,1-3H3,(H,18,22)(H,19,23)(H,20,24)/t14-/m0/s1
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 119n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-2 catalytic subunit


(Homo sapiens (Human))		BDBM50039993
PNG
(CHEMBL330186 | [(S)-1-(3-Ethylcarbamoyl-propylcarb...)
Show SMILES CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C20H31N3O4/c1-4-21-18(24)11-8-12-22-19(25)17(13-15(2)3)23-20(26)27-14-16-9-6-5-7-10-16/h5-7,9-10,15,17H,4,8,11-14H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m0/s1
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 122n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on bovine calpain 2 from heart

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50040004
PNG
(CHEMBL330417 | {(S)-1-[(R)-1-Benzyl-2-(2-ethanesul...)
Show SMILES CCS(=O)(=O)CCNC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C28H37N3O7S/c1-4-39(36,37)16-15-29-27(34)25(32)23(18-21-11-7-5-8-12-21)30-26(33)24(17-20(2)3)31-28(35)38-19-22-13-9-6-10-14-22/h5-14,20,23-24H,4,15-19H2,1-3H3,(H,29,34)(H,30,33)(H,31,35)/t23-,24+/m1/s1
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 129n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-2 catalytic subunit


(Bos taurus)		BDBM50039993
PNG
(CHEMBL330186 | [(S)-1-(3-Ethylcarbamoyl-propylcarb...)
Show SMILES CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C20H31N3O4/c1-4-21-18(24)11-8-12-22-19(25)17(13-15(2)3)23-20(26)27-14-16-9-6-5-7-10-16/h5-7,9-10,15,17H,4,8,11-14H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m0/s1
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 138n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on bovine calpain II from heart

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-2 catalytic subunit


(Homo sapiens (Human))		BDBM50039993
PNG
(CHEMBL330186 | [(S)-1-(3-Ethylcarbamoyl-propylcarb...)
Show SMILES CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C20H31N3O4/c1-4-21-18(24)11-8-12-22-19(25)17(13-15(2)3)23-20(26)27-14-16-9-6-5-7-10-16/h5-7,9-10,15,17H,4,8,11-14H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m0/s1
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 138n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on human calpain II from placenta

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50040008
PNG
(CHEMBL100395 | [(S)-1-(3-Ethylcarbamoyl-propylcarb...)
Show SMILES CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C17H33N3O4/c1-7-18-14(21)9-8-10-19-15(22)13(11-12(2)3)20-16(23)24-17(4,5)6/h12-13H,7-11H2,1-6H3,(H,18,21)(H,19,22)(H,20,23)/t13-/m0/s1
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 170n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50039993
PNG
(CHEMBL330186 | [(S)-1-(3-Ethylcarbamoyl-propylcarb...)
Show SMILES CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C20H31N3O4/c1-4-21-18(24)11-8-12-22-19(25)17(13-15(2)3)23-20(26)27-14-16-9-6-5-7-10-16/h5-7,9-10,15,17H,4,8,11-14H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m0/s1
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 210n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on human calpain 1 from erythrocytes

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50040002
PNG
((S)-2-((R)-2-Amino-3-phenyl-propionylamino)-4-meth...)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)NCC
Show InChI InChI=1S/C22H36N4O3/c1-5-10-18(21(28)24-6-2)25-22(29)19(13-15(3)4)26-20(27)17(23)14-16-11-8-7-9-12-16/h7-9,11-12,15,17-19H,5-6,10,13-14,23H2,1-4H3,(H,24,28)(H,25,29)(H,26,27)/t17-,18+,19+/m1/s1
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 244n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50039997
PNG
((S)-2-(3,3-Dimethyl-ureido)-4-methyl-pentanoic aci...)
Show SMILES CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)N(C)C
Show InChI InChI=1S/C15H30N4O3/c1-6-16-13(20)8-7-9-17-14(21)12(10-11(2)3)18-15(22)19(4)5/h11-12H,6-10H2,1-5H3,(H,16,20)(H,17,21)(H,18,22)/t12-/m0/s1
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 333n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50006730
PNG
((R)-2-Hydroxymethyl-5-[6-(1-methyl-2-phenyl-ethyla...)
Show SMILES CC(Cc1ccccc1)Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1O
Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)
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 380n/an/an/an/an/an/an/an/a



Whitby Research, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 265: 227-36 (1993)


BindingDB Entry DOI: 10.7270/Q23J3BGM
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50040005
PNG
((S)-2-[(R)-3-((S)-2-Benzyloxycarbonylamino-4-methy...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C27H33N3O7/c1-17(2)14-22(30-27(36)37-16-20-12-8-5-9-13-20)24(32)29-21(15-19-10-6-4-7-11-19)23(31)25(33)28-18(3)26(34)35/h4-13,17-18,21-22H,14-16H2,1-3H3,(H,28,33)(H,29,32)(H,30,36)(H,34,35)/t18-,21+,22-/m0/s1
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 718n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50040006
PNG
(CHEMBL101784 | [(S)-1-((R)-1-Ethylcarbamoyl-2-phen...)
Show SMILES CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-4-26-23(29)22(16-19-11-7-5-8-12-19)27-24(30)21(15-18(2)3)28-25(31)32-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t21-,22+/m0/s1
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>1.50E+3n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Adenosine receptor A1


(GUINEA PIG)		BDBM50006730
PNG
((R)-2-Hydroxymethyl-5-[6-(1-methyl-2-phenyl-ethyla...)
Show SMILES CC(Cc1ccccc1)Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1O
Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)
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 1.95E+3n/an/an/an/an/an/an/an/a



Whitby Research, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 265: 227-36 (1993)


BindingDB Entry DOI: 10.7270/Q23J3BGM
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(BOVINE)		BDBM50009525
PNG
(2-CI Adenosine | 2-Chloroadenosine | 2-Chloroado |...)
Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
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 6.92E+3n/an/an/an/an/an/an/an/a



Whitby Research, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 265: 227-36 (1993)


BindingDB Entry DOI: 10.7270/Q23J3BGM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)		BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Whitby Research, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 265: 227-36 (1993)


BindingDB Entry DOI: 10.7270/Q23J3BGM
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)		BDBM50008735
PNG
((+)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,...)
Show SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc([C@@H]2C1)c34
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Whitby Research, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 265: 227-36 (1993)


BindingDB Entry DOI: 10.7270/Q23J3BGM
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(RAT)		BDBM35234
PNG
(DL-[7-3H]norepinephrine | NOREPINEPHRINE | Noradre...)
Show SMILES NCC(O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2
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>1.00E+4n/an/an/an/an/an/an/an/a



Whitby Research, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 265: 227-36 (1993)


BindingDB Entry DOI: 10.7270/Q23J3BGM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Rattus norvegicus)		BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Whitby Research, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 265: 227-36 (1993)


BindingDB Entry DOI: 10.7270/Q23J3BGM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))		BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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>1.00E+4n/an/an/an/an/an/an/an/a



Whitby Research, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 265: 227-36 (1993)


BindingDB Entry DOI: 10.7270/Q23J3BGM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(GUINEA PIG)		BDBM50009525
PNG
(2-CI Adenosine | 2-Chloroadenosine | 2-Chloroado |...)
Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Whitby Research, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 265: 227-36 (1993)


BindingDB Entry DOI: 10.7270/Q23J3BGM
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(BOVINE)		BDBM82247
PNG
(8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-b...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Whitby Research, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 265: 227-36 (1993)


BindingDB Entry DOI: 10.7270/Q23J3BGM
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50040003
PNG
(CHEMBL421574 | [(S)-1-((R)-1-Benzyl-2-ethylcarbamo...)
Show SMILES CCNC(=O)C(O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H35N3O5/c1-4-27-25(32)23(30)21(16-19-11-7-5-8-12-19)28-24(31)22(15-18(2)3)29-26(33)34-17-20-13-9-6-10-14-20/h5-14,18,21-23,30H,4,15-17H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)/t21-,22+,23?/m1/s1
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>3.50E+5n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.

J Med Chem 37: 2918-29 (1994)


BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 23n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128441
BindingDB Entry DOI: 10.7270/Q2CZ3C62
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Serine/threonine-protein kinase D1


(Homo sapiens (Human))		BDBM32334
PNG
(7-hydroxy-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-c...)
Show SMILES Oc1ccc2oc3c(CCCNC3=O)c2c1
Show InChI InChI=1S/C12H11NO3/c14-7-3-4-10-9(6-7)8-2-1-5-13-12(15)11(8)16-10/h3-4,6,14H,1-2,5H2,(H,13,15)
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n/an/a 182n/an/an/an/a7.530



University of Pittsburgh



Assay Description
The radiometric kinase assay using PKD kinase.

J Biol Chem 283: 33516-26 (2008)


Article DOI: 10.1074/jbc.M805358200
BindingDB Entry DOI: 10.7270/Q20863WJ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50599546
PNG
(CHEMBL5170796)
Show SMILES CC1(C)N(C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F)C12CC(CC(=O)Nc3ccccc3N)(C1)C2
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n/an/a 190n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128441
BindingDB Entry DOI: 10.7270/Q2CZ3C62
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase D3


(Homo sapiens (Human))		BDBM32334
PNG
(7-hydroxy-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-c...)
Show SMILES Oc1ccc2oc3c(CCCNC3=O)c2c1
Show InChI InChI=1S/C12H11NO3/c14-7-3-4-10-9(6-7)8-2-1-5-13-12(15)11(8)16-10/h3-4,6,14H,1-2,5H2,(H,13,15)
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n/an/a 227n/an/an/an/a7.530



University of Pittsburgh



Assay Description
The radiometric kinase assay using PKD kinase.

J Biol Chem 283: 33516-26 (2008)


Article DOI: 10.1074/jbc.M805358200
BindingDB Entry DOI: 10.7270/Q20863WJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase D2


(Homo sapiens (Human))		BDBM32334
PNG
(7-hydroxy-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-c...)
Show SMILES Oc1ccc2oc3c(CCCNC3=O)c2c1
Show InChI InChI=1S/C12H11NO3/c14-7-3-4-10-9(6-7)8-2-1-5-13-12(15)11(8)16-10/h3-4,6,14H,1-2,5H2,(H,13,15)
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n/an/a 280n/an/an/an/a7.530



University of Pittsburgh



Assay Description
The radiometric kinase assay using PKD kinase.

J Biol Chem 283: 33516-26 (2008)


Article DOI: 10.1074/jbc.M805358200
BindingDB Entry DOI: 10.7270/Q20863WJ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50599545
PNG
(CHEMBL5176010)
Show SMILES CC1(C)N(Cc2ccc(cc2)C(=O)Nc2ccccc2N)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
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n/an/a 280n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128441
BindingDB Entry DOI: 10.7270/Q2CZ3C62
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM19410
PNG
(CHEMBL27759 | MS-275 | US11377423, MS-275 | US1167...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
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n/an/a 340n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128441
BindingDB Entry DOI: 10.7270/Q2CZ3C62
More data for this
Ligand-Target Pair
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