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Compile Data Set for Download or QSAR

Found 99 hits with Last Name = 'french' and Initial = 'j'   
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
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50044868
PNG
(7-(1-Carboxy-3-phenyl-propylamino)-6-oxo-1,2,3,4,6...)
Show SMILES OC(=O)[C@H](CCc1ccccc1)N[C@@H]1Cc2ccccc2C2CCC[C@@H](N2C1=O)C(O)=O
Show InChI InChI=1S/C25H28N2O5/c28-23-20(26-19(24(29)30)14-13-16-7-2-1-3-8-16)15-17-9-4-5-10-18(17)21-11-6-12-22(25(31)32)27(21)23/h1-5,7-10,19-22,26H,6,11-15H2,(H,29,30)(H,31,32)/t19-,20+,21?,22+/m0/s1
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 0.00400n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rabbit lung angiotensin I-converting enzyme (ACE) was determined

J Med Chem 36: 2420-3 (1993)


BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))		BDBM50044866
PNG
(7-(2-Mercapto-3-phenyl-propionylamino)-6-oxo-1,2,3...)
Show SMILES OC(=O)[C@H]1CCCC2N1C(=O)C(Cc1ccccc21)NC(=O)C(S)Cc1ccccc1
Show InChI InChI=1S/C24H26N2O4S/c27-22(21(31)13-15-7-2-1-3-8-15)25-18-14-16-9-4-5-10-17(16)19-11-6-12-20(24(29)30)26(19)23(18)28/h1-5,7-10,18-21,31H,6,11-14H2,(H,25,27)(H,29,30)/t18?,19?,20-,21?/m1/s1
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 0.0800n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rat kidney neutral endopeptidase (NEP) was determined

J Med Chem 36: 2420-3 (1993)


BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))		BDBM50044866
PNG
(7-(2-Mercapto-3-phenyl-propionylamino)-6-oxo-1,2,3...)
Show SMILES OC(=O)[C@H]1CCCC2N1C(=O)C(Cc1ccccc21)NC(=O)C(S)Cc1ccccc1
Show InChI InChI=1S/C24H26N2O4S/c27-22(21(31)13-15-7-2-1-3-8-15)25-18-14-16-9-4-5-10-17(16)19-11-6-12-20(24(29)30)26(19)23(18)28/h1-5,7-10,18-21,31H,6,11-14H2,(H,25,27)(H,29,30)/t18?,19?,20-,21?/m1/s1
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 0.0800n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rat kidney neutral endopeptidase (NEP) was determined

J Med Chem 36: 2420-3 (1993)


BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50044866
PNG
(7-(2-Mercapto-3-phenyl-propionylamino)-6-oxo-1,2,3...)
Show SMILES OC(=O)[C@H]1CCCC2N1C(=O)C(Cc1ccccc21)NC(=O)C(S)Cc1ccccc1
Show InChI InChI=1S/C24H26N2O4S/c27-22(21(31)13-15-7-2-1-3-8-15)25-18-14-16-9-4-5-10-17(16)19-11-6-12-20(24(29)30)26(19)23(18)28/h1-5,7-10,18-21,31H,6,11-14H2,(H,25,27)(H,29,30)/t18?,19?,20-,21?/m1/s1
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 0.110n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rabbit lung angiotensin I-converting enzyme (ACE) was determined

J Med Chem 36: 2420-3 (1993)


BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50044866
PNG
(7-(2-Mercapto-3-phenyl-propionylamino)-6-oxo-1,2,3...)
Show SMILES OC(=O)[C@H]1CCCC2N1C(=O)C(Cc1ccccc21)NC(=O)C(S)Cc1ccccc1
Show InChI InChI=1S/C24H26N2O4S/c27-22(21(31)13-15-7-2-1-3-8-15)25-18-14-16-9-4-5-10-17(16)19-11-6-12-20(24(29)30)26(19)23(18)28/h1-5,7-10,18-21,31H,6,11-14H2,(H,25,27)(H,29,30)/t18?,19?,20-,21?/m1/s1
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 0.110n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rabbit lung angiotensin I-converting enzyme (ACE) was determined

J Med Chem 36: 2420-3 (1993)


BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))		BDBM50024096
PNG
(((R)-2-Mercaptomethyl-3-phenyl-propionylamino)-ace...)
Show SMILES OC(=O)CNC(=O)[C@H](CS)Cc1ccccc1
Show InChI InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/t10-/m0/s1
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 2n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rat kidney neutral endopeptidase (NEP) was determined

J Med Chem 36: 2420-3 (1993)


BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50044867
PNG
(7-Mercaptomethyl-6-oxo-1,2,3,4,6,7,8,12b-octahydro...)
Show SMILES OC(=O)[C@H]1CCCC2N1C(=O)[C@H](CS)Cc1ccccc21
Show InChI InChI=1S/C16H19NO3S/c18-15-11(9-21)8-10-4-1-2-5-12(10)13-6-3-7-14(16(19)20)17(13)15/h1-2,4-5,11,13-14,21H,3,6-9H2,(H,19,20)/t11-,13?,14+/m0/s1
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 2n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rat kidney neutral endopeptidase (NEP) was determined

J Med Chem 36: 2420-3 (1993)


BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50044869
PNG
(7-(2-Mercapto-acetylamino)-6-oxo-1,2,3,4,6,7,8,12b...)
Show SMILES OC(=O)[C@H]1CCCC2N1C(=O)[C@@H](Cc1ccccc21)NC(=O)CS
Show InChI InChI=1S/C17H20N2O4S/c20-15(9-24)18-12-8-10-4-1-2-5-11(10)13-6-3-7-14(17(22)23)19(13)16(12)21/h1-2,4-5,12-14,24H,3,6-9H2,(H,18,20)(H,22,23)/t12-,13?,14-/m1/s1
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 2n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rabbit lung angiotensin I-converting enzyme (ACE) was determined

J Med Chem 36: 2420-3 (1993)


BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50403490
PNG
(CHEMBL312157)
Show SMILES COC(CC(C)C)[C@@H]1CC[C@@H](C)[C@@](O)(C1)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C28H41NO6/c1-19(2)16-24(34-4)22-14-13-20(3)28(33,17-22)25(30)26(31)29-15-9-8-12-23(29)27(32)35-18-21-10-6-5-7-11-21/h5-7,10-11,19-20,22-24,33H,8-9,12-18H2,1-4H3/t20-,22-,23+,24?,28+/m1/s1
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 2.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against FK506 binding protein 12 was determined

Bioorg Med Chem Lett 5: 2489-2494 (1995)


Article DOI: 10.1016/0960-894X(95)00429-W
BindingDB Entry DOI: 10.7270/Q24Q7W66
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))		BDBM50044869
PNG
(7-(2-Mercapto-acetylamino)-6-oxo-1,2,3,4,6,7,8,12b...)
Show SMILES OC(=O)[C@H]1CCCC2N1C(=O)[C@@H](Cc1ccccc21)NC(=O)CS
Show InChI InChI=1S/C17H20N2O4S/c20-15(9-24)18-12-8-10-4-1-2-5-11(10)13-6-3-7-14(17(22)23)19(13)16(12)21/h1-2,4-5,12-14,24H,3,6-9H2,(H,18,20)(H,22,23)/t12-,13?,14-/m1/s1
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 5n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rat kidney neutral endopeptidase (NEP) was determined

J Med Chem 36: 2420-3 (1993)


BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50044867
PNG
(7-Mercaptomethyl-6-oxo-1,2,3,4,6,7,8,12b-octahydro...)
Show SMILES OC(=O)[C@H]1CCCC2N1C(=O)[C@H](CS)Cc1ccccc21
Show InChI InChI=1S/C16H19NO3S/c18-15-11(9-21)8-10-4-1-2-5-12(10)13-6-3-7-14(16(19)20)17(13)15/h1-2,4-5,11,13-14,21H,3,6-9H2,(H,19,20)/t11-,13?,14+/m0/s1
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>7n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rabbit lung angiotensin I-converting enzyme (ACE) was determined

J Med Chem 36: 2420-3 (1993)


BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Isochorismatase family protein


(Streptococcus pneumoniae)		BDBM50026863
PNG
(CHEMBL268493 | Nicotinamidase Inhibitor, 16 | PncA...)
Show SMILES O=Cc1cccnc1
Show InChI InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
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 11n/an/an/an/an/an/an/an/a



Cornell University



Assay Description
Nicotinamidase activity was monitored by coupling the production of ammonia with the consumption of NAD(P)H by the enzyme bovine glutamate dehydrogen...

Biochemistry 49: 10421-39 (2010)


Article DOI: 10.1021/bi1012518
BindingDB Entry DOI: 10.7270/Q2G44NWC
More data for this
Ligand-Target Pair
Isochorismatase domain-containing protein


(Caenorhabditis elegans)		BDBM50026863
PNG
(CHEMBL268493 | Nicotinamidase Inhibitor, 16 | PncA...)
Show SMILES O=Cc1cccnc1
Show InChI InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
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 22n/an/an/an/an/an/an/an/a



Cornell University



Assay Description
Nicotinamidase activity was monitored by coupling the production of ammonia with the consumption of NAD(P)H by the enzyme bovine glutamate dehydrogen...

Biochemistry 49: 10421-39 (2010)


Article DOI: 10.1021/bi1012518
BindingDB Entry DOI: 10.7270/Q2G44NWC
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))		BDBM50044867
PNG
(7-Mercaptomethyl-6-oxo-1,2,3,4,6,7,8,12b-octahydro...)
Show SMILES OC(=O)[C@H]1CCCC2N1C(=O)[C@H](CS)Cc1ccccc21
Show InChI InChI=1S/C16H19NO3S/c18-15-11(9-21)8-10-4-1-2-5-12(10)13-6-3-7-14(16(19)20)17(13)15/h1-2,4-5,11,13-14,21H,3,6-9H2,(H,19,20)/t11-,13?,14+/m0/s1
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 45n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rat kidney neutral endopeptidase (NEP) was determined

J Med Chem 36: 2420-3 (1993)


BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Isochorismatase family protein


(Streptococcus pneumoniae)		BDBM92852
PNG
(Nicotinamidase Inhibitor, 19)
Show SMILES Cc1cncc(C=O)c1
Show InChI InChI=1S/C7H7NO/c1-6-2-7(5-9)4-8-3-6/h2-5H,1H3
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 56n/an/an/an/an/an/an/an/a



Cornell University



Assay Description
Nicotinamidase activity was monitored by coupling the production of ammonia with the consumption of NAD(P)H by the enzyme bovine glutamate dehydrogen...

Biochemistry 49: 10421-39 (2010)


Article DOI: 10.1021/bi1012518
BindingDB Entry DOI: 10.7270/Q2G44NWC
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50403488
PNG
(CHEMBL81439)
Show SMILES [#6]-[#8]-[#6](\[#6]=[#6](/[#6])-[#6])-[#6@@H]-1-[#6]-[#6]-[#6@@H](-[#6])[C@@]([#8])([#6]-1)[#6](=O)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#8]-[#6]-c1ccccc1
Show InChI InChI=1S/C28H39NO6/c1-19(2)16-24(34-4)22-14-13-20(3)28(33,17-22)25(30)26(31)29-15-9-8-12-23(29)27(32)35-18-21-10-6-5-7-11-21/h5-7,10-11,16,20,22-24,33H,8-9,12-15,17-18H2,1-4H3/t20-,22-,23+,24?,28+/m1/s1
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 68n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against FK506 binding protein 12 was determined

Bioorg Med Chem Lett 5: 2489-2494 (1995)


Article DOI: 10.1016/0960-894X(95)00429-W
BindingDB Entry DOI: 10.7270/Q24Q7W66
More data for this
Ligand-Target Pair
Isochorismatase family protein


(Streptococcus pneumoniae)		BDBM92850
PNG
(Nicotinamidase Inhibitor, 17)
Show SMILES Brc1cncc(C=O)c1
Show InChI InChI=1S/C6H4BrNO/c7-6-1-5(4-9)2-8-3-6/h1-4H
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 71n/an/an/an/an/an/an/an/a



Cornell University



Assay Description
Nicotinamidase activity was monitored by coupling the production of ammonia with the consumption of NAD(P)H by the enzyme bovine glutamate dehydrogen...

Biochemistry 49: 10421-39 (2010)


Article DOI: 10.1021/bi1012518
BindingDB Entry DOI: 10.7270/Q2G44NWC
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50403487
PNG
(CHEMBL82511)
Show SMILES COC(C)[C@@H]1CC[C@@H](C)[C@@](O)(C1)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C25H35NO6/c1-17-12-13-20(18(2)31-3)15-25(17,30)22(27)23(28)26-14-8-7-11-21(26)24(29)32-16-19-9-5-4-6-10-19/h4-6,9-10,17-18,20-21,30H,7-8,11-16H2,1-3H3/t17-,18?,20-,21+,25+/m1/s1
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 81n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against FK506 binding protein 12 was determined

Bioorg Med Chem Lett 5: 2489-2494 (1995)


Article DOI: 10.1016/0960-894X(95)00429-W
BindingDB Entry DOI: 10.7270/Q24Q7W66
More data for this
Ligand-Target Pair
Isochorismatase domain-containing protein


(Caenorhabditis elegans)		BDBM92850
PNG
(Nicotinamidase Inhibitor, 17)
Show SMILES Brc1cncc(C=O)c1
Show InChI InChI=1S/C6H4BrNO/c7-6-1-5(4-9)2-8-3-6/h1-4H
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 88n/an/an/an/an/an/an/an/a



Cornell University



Assay Description
Nicotinamidase activity was monitored by coupling the production of ammonia with the consumption of NAD(P)H by the enzyme bovine glutamate dehydrogen...

Biochemistry 49: 10421-39 (2010)


Article DOI: 10.1021/bi1012518
BindingDB Entry DOI: 10.7270/Q2G44NWC
More data for this
Ligand-Target Pair
Pyrazinamidase/nicotinamidase, PncA protein


(Borrelia burgdorferi)		BDBM50026863
PNG
(CHEMBL268493 | Nicotinamidase Inhibitor, 16 | PncA...)
Show SMILES O=Cc1cccnc1
Show InChI InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
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 110n/an/an/an/an/an/an/an/a



Cornell University



Assay Description
Nicotinamidase activity was monitored by coupling the production of ammonia with the consumption of NAD(P)H by the enzyme bovine glutamate dehydrogen...

Biochemistry 49: 10421-39 (2010)


Article DOI: 10.1021/bi1012518
BindingDB Entry DOI: 10.7270/Q2G44NWC
More data for this
Ligand-Target Pair
Isochorismatase domain-containing protein


(Caenorhabditis elegans)		BDBM50026863
PNG
(CHEMBL268493 | Nicotinamidase Inhibitor, 16 | PncA...)
Show SMILES O=Cc1cccnc1
Show InChI InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
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 110n/an/an/an/an/an/an/an/a



Cornell University



Assay Description
Nicotinamidase activity was monitored by coupling the production of ammonia with the consumption of NAD(P)H by the enzyme bovine glutamate dehydrogen...

Biochemistry 49: 10421-39 (2010)


Article DOI: 10.1021/bi1012518
BindingDB Entry DOI: 10.7270/Q2G44NWC
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50403489
PNG
(CHEMBL79747)
Show SMILES COC(\C=C/C)[C@@H]1CC[C@@H](C)[C@@](O)(C1)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C27H37NO6/c1-4-10-23(33-3)21-15-14-19(2)27(32,17-21)24(29)25(30)28-16-9-8-13-22(28)26(31)34-18-20-11-6-5-7-12-20/h4-7,10-12,19,21-23,32H,8-9,13-18H2,1-3H3/b10-4-/t19-,21-,22+,23?,27+/m1/s1
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 112n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against FK506 binding protein 12 was determined

Bioorg Med Chem Lett 5: 2489-2494 (1995)


Article DOI: 10.1016/0960-894X(95)00429-W
BindingDB Entry DOI: 10.7270/Q24Q7W66
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50408099
PNG
(CHEMBL57087)
Show SMILES CC1(CNC(=O)N2CCCC[C@H]2C(=O)OCCCCc2ccccc2)CCCCC1
Show InChI InChI=1S/C25H38N2O3/c1-25(16-8-3-9-17-25)20-26-24(29)27-18-10-6-15-22(27)23(28)30-19-11-7-14-21-12-4-2-5-13-21/h2,4-5,12-13,22H,3,6-11,14-20H2,1H3,(H,26,29)/t22-/m0/s1
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 120n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12

J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50024096
PNG
(((R)-2-Mercaptomethyl-3-phenyl-propionylamino)-ace...)
Show SMILES OC(=O)CNC(=O)[C@H](CS)Cc1ccccc1
Show InChI InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/t10-/m0/s1
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 130n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rabbit lung angiotensin I-converting enzyme (ACE) was determined

J Med Chem 36: 2420-3 (1993)


BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Isochorismatase domain-containing protein


(Caenorhabditis elegans)		BDBM92851
PNG
(Nicotinamidase Inhibitor, 18)
Show SMILES COc1cncc(C=O)c1
Show InChI InChI=1S/C7H7NO2/c1-10-7-2-6(5-9)3-8-4-7/h2-5H,1H3
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 140n/an/an/an/an/an/an/an/a



Cornell University



Assay Description
Nicotinamidase activity was monitored by coupling the production of ammonia with the consumption of NAD(P)H by the enzyme bovine glutamate dehydrogen...

Biochemistry 49: 10421-39 (2010)


Article DOI: 10.1021/bi1012518
BindingDB Entry DOI: 10.7270/Q2G44NWC
More data for this
Ligand-Target Pair
Isochorismatase domain-containing protein


(Caenorhabditis elegans)		BDBM92850
PNG
(Nicotinamidase Inhibitor, 17)
Show SMILES Brc1cncc(C=O)c1
Show InChI InChI=1S/C6H4BrNO/c7-6-1-5(4-9)2-8-3-6/h1-4H
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 140n/an/an/an/an/an/an/an/a



Cornell University



Assay Description
Nicotinamidase activity was monitored by coupling the production of ammonia with the consumption of NAD(P)H by the enzyme bovine glutamate dehydrogen...

Biochemistry 49: 10421-39 (2010)


Article DOI: 10.1021/bi1012518
BindingDB Entry DOI: 10.7270/Q2G44NWC
More data for this
Ligand-Target Pair
Isochorismatase family protein


(Streptococcus pneumoniae)		BDBM92851
PNG
(Nicotinamidase Inhibitor, 18)
Show SMILES COc1cncc(C=O)c1
Show InChI InChI=1S/C7H7NO2/c1-10-7-2-6(5-9)3-8-4-7/h2-5H,1H3
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 140n/an/an/an/an/an/an/an/a



Cornell University



Assay Description
Nicotinamidase activity was monitored by coupling the production of ammonia with the consumption of NAD(P)H by the enzyme bovine glutamate dehydrogen...

Biochemistry 49: 10421-39 (2010)


Article DOI: 10.1021/bi1012518
BindingDB Entry DOI: 10.7270/Q2G44NWC
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50408102
PNG
(CHEMBL55646)
Show SMILES CC(C)(C)CNC(=O)N1CCCC[C@H]1C(=O)OCCCCc1ccccc1
Show InChI InChI=1S/C22H34N2O3/c1-22(2,3)17-23-21(26)24-15-9-7-14-19(24)20(25)27-16-10-8-13-18-11-5-4-6-12-18/h4-6,11-12,19H,7-10,13-17H2,1-3H3,(H,23,26)/t19-/m0/s1
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 150n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12

J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Pyrazinamidase/nicotinamidase, PncA protein


(Borrelia burgdorferi)		BDBM92852
PNG
(Nicotinamidase Inhibitor, 19)
Show SMILES Cc1cncc(C=O)c1
Show InChI InChI=1S/C7H7NO/c1-6-2-7(5-9)4-8-3-6/h2-5H,1H3
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 190n/an/an/an/an/an/an/an/a



Cornell University



Assay Description
Nicotinamidase activity was monitored by coupling the production of ammonia with the consumption of NAD(P)H by the enzyme bovine glutamate dehydrogen...

Biochemistry 49: 10421-39 (2010)


Article DOI: 10.1021/bi1012518
BindingDB Entry DOI: 10.7270/Q2G44NWC
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50408104
PNG
(CHEMBL292238)
Show SMILES CC1(CNC(=O)N2CCCC[C@H]2C(=O)OCc2cccc(Oc3ccccc3)c2)CCCCC1
Show InChI InChI=1S/C28H36N2O4/c1-28(16-7-3-8-17-28)21-29-27(32)30-18-9-6-15-25(30)26(31)33-20-22-11-10-14-24(19-22)34-23-12-4-2-5-13-23/h2,4-5,10-14,19,25H,3,6-9,15-18,20-21H2,1H3,(H,29,32)/t25-/m0/s1
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 200n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12

J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50288769
PNG
((S)-1-[2-((1S,2R,5R)-1-Hydroxy-5-isopropyl-2-methy...)
Show SMILES CC(C)[C@@H]1CC[C@@H](C)[C@@](O)(C1)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C25H35NO5/c1-17(2)20-13-12-18(3)25(30,15-20)22(27)23(28)26-14-8-7-11-21(26)24(29)31-16-19-9-5-4-6-10-19/h4-6,9-10,17-18,20-21,30H,7-8,11-16H2,1-3H3/t18-,20-,21+,25+/m1/s1
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 210n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against FK506 binding protein 12 was determined

Bioorg Med Chem Lett 5: 2489-2494 (1995)


Article DOI: 10.1016/0960-894X(95)00429-W
BindingDB Entry DOI: 10.7270/Q24Q7W66
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50408110
PNG
(CHEMBL293284)
Show SMILES CC(C)(C)CNC(=O)N1CCCC[C@H]1C(=O)OCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C25H32N2O4/c1-25(2,3)18-26-24(29)27-15-8-7-14-22(27)23(28)30-17-19-10-9-13-21(16-19)31-20-11-5-4-6-12-20/h4-6,9-13,16,22H,7-8,14-15,17-18H2,1-3H3,(H,26,29)/t22-/m0/s1
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 220n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12

J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50403486
PNG
(CHEMBL82427)
Show SMILES COC[C@@H]1CC[C@@H](C)[C@@](O)(C1)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C24H33NO6/c1-17-11-12-19(15-30-2)14-24(17,29)21(26)22(27)25-13-7-6-10-20(25)23(28)31-16-18-8-4-3-5-9-18/h3-5,8-9,17,19-20,29H,6-7,10-16H2,1-2H3/t17-,19-,20+,24+/m1/s1
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 258n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against FK506 binding protein 12 was determined

Bioorg Med Chem Lett 5: 2489-2494 (1995)


Article DOI: 10.1016/0960-894X(95)00429-W
BindingDB Entry DOI: 10.7270/Q24Q7W66
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50288762
PNG
((1S,10R)-14-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-ace...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1[C@@H]2CCC[C@H]1C(=O)OCCCCOC2=O
Show InChI InChI=1S/C22H27NO9/c1-28-16-11-13(12-17(29-2)19(16)30-3)18(24)20(25)23-14-7-6-8-15(23)22(27)32-10-5-4-9-31-21(14)26/h11-12,14-15H,4-10H2,1-3H3/t14-,15+
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 280n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against human FKBP-12 rotamase

Bioorg Med Chem Lett 6: 385-390 (1996)


Article DOI: 10.1016/0960-894X(96)00032-7
BindingDB Entry DOI: 10.7270/Q2862GFJ
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))		BDBM50044867
PNG
(7-Mercaptomethyl-6-oxo-1,2,3,4,6,7,8,12b-octahydro...)
Show SMILES OC(=O)[C@H]1CCCC2N1C(=O)[C@H](CS)Cc1ccccc21
Show InChI InChI=1S/C16H19NO3S/c18-15-11(9-21)8-10-4-1-2-5-12(10)13-6-3-7-14(16(19)20)17(13)15/h1-2,4-5,11,13-14,21H,3,6-9H2,(H,19,20)/t11-,13?,14+/m0/s1
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>300n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound against rat kidney neutral endopeptidase (NEP) was determined

J Med Chem 36: 2420-3 (1993)


BindingDB Entry DOI: 10.7270/Q22N51C1
More data for this
Ligand-Target Pair
Isochorismatase domain-containing protein


(Caenorhabditis elegans)		BDBM92851
PNG
(Nicotinamidase Inhibitor, 18)
Show SMILES COc1cncc(C=O)c1
Show InChI InChI=1S/C7H7NO2/c1-10-7-2-6(5-9)3-8-4-7/h2-5H,1H3
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 310n/an/an/an/an/an/an/an/a



Cornell University



Assay Description
Nicotinamidase activity was monitored by coupling the production of ammonia with the consumption of NAD(P)H by the enzyme bovine glutamate dehydrogen...

Biochemistry 49: 10421-39 (2010)


Article DOI: 10.1021/bi1012518
BindingDB Entry DOI: 10.7270/Q2G44NWC
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50408096
PNG
(CHEMBL301025)
Show SMILES CC(C)(C)CNC(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H36N2O3/c1-27(2,3)20-28-26(31)29-19-11-10-16-23(29)25(30)32-24(22-14-8-5-9-15-22)18-17-21-12-6-4-7-13-21/h4-9,12-15,23-24H,10-11,16-20H2,1-3H3,(H,28,31)/t23-,24+/m0/s1
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 350n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12

J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50408101
PNG
(CHEMBL293519)
Show SMILES COc1cccc(CCCOC(=O)[C@@H]2CCCCN2C(=O)NCC(C)(C)C)c1
Show InChI InChI=1S/C22H34N2O4/c1-22(2,3)16-23-21(26)24-13-6-5-12-19(24)20(25)28-14-8-10-17-9-7-11-18(15-17)27-4/h7,9,11,15,19H,5-6,8,10,12-14,16H2,1-4H3,(H,23,26)/t19-/m0/s1
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 370n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12

J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50408094
PNG
(CHEMBL59256)
Show SMILES COc1cc(CCCOC(=O)[C@@H]2CCCCN2C(=O)NCC(C)(C)C)cc(OC)c1OC
Show InChI InChI=1S/C24H38N2O6/c1-24(2,3)16-25-23(28)26-12-8-7-11-18(26)22(27)32-13-9-10-17-14-19(29-4)21(31-6)20(15-17)30-5/h14-15,18H,7-13,16H2,1-6H3,(H,25,28)/t18-/m0/s1
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 390n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12

J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Isochorismatase domain-containing protein


(Caenorhabditis elegans)		BDBM92855
PNG
(Nicotinamidase Inhibitor, 22)
Show SMILES COc1ccncc1C=O
Show InChI InChI=1S/C7H7NO2/c1-10-7-2-3-8-4-6(7)5-9/h2-5H,1H3
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 440n/an/an/an/an/an/an/an/a



Cornell University



Assay Description
Nicotinamidase activity was monitored by coupling the production of ammonia with the consumption of NAD(P)H by the enzyme bovine glutamate dehydrogen...

Biochemistry 49: 10421-39 (2010)


Article DOI: 10.1021/bi1012518
BindingDB Entry DOI: 10.7270/Q2G44NWC
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50408105
PNG
(CHEMBL294146)
Show SMILES CC1(CNC(=O)N2CCCC[C@H]2C(=O)OCc2ccccc2)CCCCC1
Show InChI InChI=1S/C22H32N2O3/c1-22(13-7-3-8-14-22)17-23-21(26)24-15-9-6-12-19(24)20(25)27-16-18-10-4-2-5-11-18/h2,4-5,10-11,19H,3,6-9,12-17H2,1H3,(H,23,26)/t19-/m0/s1
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 550n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12

J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50408100
PNG
(CHEMBL57674)
Show SMILES CC1(CNC(=O)N2CCCC[C@H]2C(=O)OCc2ccccc2)CCCC1
Show InChI InChI=1S/C21H30N2O3/c1-21(12-6-7-13-21)16-22-20(25)23-14-8-5-11-18(23)19(24)26-15-17-9-3-2-4-10-17/h2-4,9-10,18H,5-8,11-16H2,1H3,(H,22,25)/t18-/m0/s1
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 570n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12

J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Nicotinamidase


(Saccharomyces cerevisiae)		BDBM92852
PNG
(Nicotinamidase Inhibitor, 19)
Show SMILES Cc1cncc(C=O)c1
Show InChI InChI=1S/C7H7NO/c1-6-2-7(5-9)4-8-3-6/h2-5H,1H3
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 650n/an/an/an/an/an/an/an/a



Cornell University



Assay Description
Nicotinamidase activity was monitored by coupling the production of ammonia with the consumption of NAD(P)H by the enzyme bovine glutamate dehydrogen...

Biochemistry 49: 10421-39 (2010)


Article DOI: 10.1021/bi1012518
BindingDB Entry DOI: 10.7270/Q2G44NWC
More data for this
Ligand-Target Pair
Isochorismatase family protein


(Streptococcus pneumoniae)		BDBM92854
PNG
(Nicotinamidase Inhibitor, 21)
Show SMILES Fc1ccc(C=O)cn1
Show InChI InChI=1S/C6H4FNO/c7-6-2-1-5(4-9)3-8-6/h1-4H
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 730n/an/an/an/an/an/an/an/a



Cornell University



Assay Description
Nicotinamidase activity was monitored by coupling the production of ammonia with the consumption of NAD(P)H by the enzyme bovine glutamate dehydrogen...

Biochemistry 49: 10421-39 (2010)


Article DOI: 10.1021/bi1012518
BindingDB Entry DOI: 10.7270/Q2G44NWC
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50408103
PNG
(CHEMBL293294)
Show SMILES CC(C)(C)CNC(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C19H28N2O3/c1-19(2,3)14-20-18(23)21-12-8-7-11-16(21)17(22)24-13-15-9-5-4-6-10-15/h4-6,9-10,16H,7-8,11-14H2,1-3H3,(H,20,23)/t16-/m0/s1
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 790n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12

J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Pyrazinamidase/nicotinamidase, PncA protein


(Borrelia burgdorferi)		BDBM92851
PNG
(Nicotinamidase Inhibitor, 18)
Show SMILES COc1cncc(C=O)c1
Show InChI InChI=1S/C7H7NO2/c1-10-7-2-6(5-9)3-8-4-7/h2-5H,1H3
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 850n/an/an/an/an/an/an/an/a



Cornell University



Assay Description
Nicotinamidase activity was monitored by coupling the production of ammonia with the consumption of NAD(P)H by the enzyme bovine glutamate dehydrogen...

Biochemistry 49: 10421-39 (2010)


Article DOI: 10.1021/bi1012518
BindingDB Entry DOI: 10.7270/Q2G44NWC
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50288763
PNG
((1S,9R)-5-Benzyloxymethyl-13-[2-oxo-2-(3,4,5-trime...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1[C@@H]2CCC[C@H]1C(=O)OCC(COCc1ccccc1)COC2=O
Show InChI InChI=1S/C29H33NO10/c1-35-23-12-20(13-24(36-2)26(23)37-3)25(31)27(32)30-21-10-7-11-22(30)29(34)40-17-19(16-39-28(21)33)15-38-14-18-8-5-4-6-9-18/h4-6,8-9,12-13,19,21-22H,7,10-11,14-17H2,1-3H3/t19?,21-,22+
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 1.20E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against human FKBP-12 rotamase

Bioorg Med Chem Lett 6: 385-390 (1996)


Article DOI: 10.1016/0960-894X(96)00032-7
BindingDB Entry DOI: 10.7270/Q2862GFJ
More data for this
Ligand-Target Pair
Pyrazinamidase/nicotinamidase, PncA protein


(Borrelia burgdorferi)		BDBM92850
PNG
(Nicotinamidase Inhibitor, 17)
Show SMILES Brc1cncc(C=O)c1
Show InChI InChI=1S/C6H4BrNO/c7-6-1-5(4-9)2-8-3-6/h1-4H
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 1.30E+3n/an/an/an/an/an/an/an/a



Cornell University



Assay Description
Nicotinamidase activity was monitored by coupling the production of ammonia with the consumption of NAD(P)H by the enzyme bovine glutamate dehydrogen...

Biochemistry 49: 10421-39 (2010)


Article DOI: 10.1021/bi1012518
BindingDB Entry DOI: 10.7270/Q2G44NWC
More data for this
Ligand-Target Pair
Nicotinamidase


(Saccharomyces cerevisiae)		BDBM50026863
PNG
(CHEMBL268493 | Nicotinamidase Inhibitor, 16 | PncA...)
Show SMILES O=Cc1cccnc1
Show InChI InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
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 1.40E+3n/an/an/an/an/an/an/an/a



Cornell University



Assay Description
Nicotinamidase activity was monitored by coupling the production of ammonia with the consumption of NAD(P)H by the enzyme bovine glutamate dehydrogen...

Biochemistry 49: 10421-39 (2010)


Article DOI: 10.1021/bi1012518
BindingDB Entry DOI: 10.7270/Q2G44NWC
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50288765
PNG
((1S,9R)-5-(tert-Butyl-dimethyl-silanyloxymethyl)-1...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1[C@@H]2CCC[C@H]1C(=O)OCC(CO[Si](C)(C)C(C)(C)C)COC2=O
Show InChI InChI=1S/C28H41NO10Si/c1-28(2,3)40(7,8)39-16-17-14-37-26(32)19-10-9-11-20(27(33)38-15-17)29(19)25(31)23(30)18-12-21(34-4)24(36-6)22(13-18)35-5/h12-13,17,19-20H,9-11,14-16H2,1-8H3/t17?,19-,20+
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 1.50E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against human FKBP-12 rotamase

Bioorg Med Chem Lett 6: 385-390 (1996)


Article DOI: 10.1016/0960-894X(96)00032-7
BindingDB Entry DOI: 10.7270/Q2862GFJ
More data for this
Ligand-Target Pair
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