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Compile Data Set for Download or QSAR

Found 5716 hits with Last Name = 'johnson' 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
Neutrophil elastase


(Homo sapiens (Human))
BDBM50118030
PNG
(4-(5-Cyclopropylaminomethyl-pyrazine-2-carbonyl)-3...)
Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2cnc(CNC3CC3)cn2)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H27N5O4S/c1-11(2)16-17-15(24(19(16)26)29(3,27)28)6-7-23(17)18(25)14-10-21-13(9-22-14)8-20-12-4-5-12/h9-12,15-17,20H,4-8H2,1-3H3/t15-,16+,17-/m1/s1
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0.0140n/an/an/an/an/an/an/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE)


J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50060602
PNG
(2-[3-((2R,8aS)-1,4-Dioxo-hexahydro-pyrrolo[1,2-a]p...)
Show SMILES NC(=O)CN1CCC(N2CC(=O)N3CCC[C@H]3C2=O)C1=O
Show InChI InChI=1S/C13H18N4O4/c14-10(18)6-15-5-3-9(12(15)20)17-7-11(19)16-4-1-2-8(16)13(17)21/h8-9H,1-7H2,(H2,14,18)/t8-,9?/m0/s1
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0.0200n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory constant of compound in presence of Gpp(NH)p (Pre treated with 1 nM) calculated for the high affinity components of the [3H]spiroperidol b...


J Med Chem 40: 3594-600 (1997)


Article DOI: 10.1021/jm970328b
BindingDB Entry DOI: 10.7270/Q2HX1DBD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50074092
PNG
(6'-oxo-1-[(2S)-tetrahydro-1H-2-pyrrolylcarbonyl]-(...)
Show SMILES NC(=O)C1CCS[C@@H]2C[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12
Show InChI InChI=1S/C16H24N4O3S/c17-13(21)11-4-8-24-12-9-16(15(23)20(11)12)5-2-7-19(16)14(22)10-3-1-6-18-10/h10-12,18H,1-9H2,(H2,17,21)/t10-,11?,12+,16+/m0/s1
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0.0310n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitor constant of compound for high affinity component of [3H]-spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in absence of ...


J Med Chem 42: 628-37 (1999)


Article DOI: 10.1021/jm980525q
BindingDB Entry DOI: 10.7270/Q27080MW
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17428
PNG
(1,2,4-Triazole Compound, 86 | N-[5-(benzylsulfanyl...)
Show SMILES C(Sc1nnc(Nc2cccnc2)[nH]1)c1ccccc1
Show InChI InChI=1S/C14H13N5S/c1-2-5-11(6-3-1)10-20-14-17-13(18-19-14)16-12-7-4-8-15-9-12/h1-9H,10H2,(H2,16,17,18,19)
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0.0400n/an/an/an/an/an/an/an/a



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 50: 3777-85 (2007)


Article DOI: 10.1021/jm061182w
BindingDB Entry DOI: 10.7270/Q2B856D7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50060601
PNG
((E)-6-(3-oxo-3-phenylprop-1-enyl)pyrimidine-2,4(1H...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O
Show InChI InChI=1S/C13H24N4O3/c1-8(2)6-10(12(19)16-7-11(14)18)17-13(20)9-4-3-5-15-9/h8-10,15H,3-7H2,1-2H3,(H2,14,18)(H,16,19)(H,17,20)/t9-,10-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitor constant of compound for high affinity component of [3H]-spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in absence of ...


J Med Chem 42: 628-37 (1999)


Article DOI: 10.1021/jm980525q
BindingDB Entry DOI: 10.7270/Q27080MW
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50060601
PNG
((E)-6-(3-oxo-3-phenylprop-1-enyl)pyrimidine-2,4(1H...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O
Show InChI InChI=1S/C13H24N4O3/c1-8(2)6-10(12(19)16-7-11(14)18)17-13(20)9-4-3-5-15-9/h8-10,15H,3-7H2,1-2H3,(H2,14,18)(H,16,19)(H,17,20)/t9-,10-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory constant of compound in presence of Gpp(NH)p (Pre treated with 1 uM) calculated for the high affinity components of the [3H]spiroperidol b...


J Med Chem 40: 3594-600 (1997)


Article DOI: 10.1021/jm970328b
BindingDB Entry DOI: 10.7270/Q2HX1DBD
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17355
PNG
(1,2,4-Triazole Compound, 13 | 5-(benzylsulfanyl)-N...)
Show SMILES Cc1ccccc1Nc1nnc(SCc2ccccc2)[nH]1
Show InChI InChI=1S/C16H16N4S/c1-12-7-5-6-10-14(12)17-15-18-16(20-19-15)21-11-13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H2,17,18,19,20)
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0.0400 -58.8n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 50: 3777-85 (2007)


Article DOI: 10.1021/jm061182w
BindingDB Entry DOI: 10.7270/Q2B856D7
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17388
PNG
(1,2,4-Triazole Compound, 46 | 5-(benzylsulfanyl)-N...)
Show SMILES COc1ccc(Nc2nnc(SCc3ccccc3)[nH]2)cc1
Show InChI InChI=1S/C16H16N4OS/c1-21-14-9-7-13(8-10-14)17-15-18-16(20-19-15)22-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,17,18,19,20)
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0.0500n/an/an/an/an/an/an/an/a



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 50: 3777-85 (2007)


Article DOI: 10.1021/jm061182w
BindingDB Entry DOI: 10.7270/Q2B856D7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50074093
PNG
((2R,3'S,8a'R)-5'-oxo-1-((S)-pyrrolidine-2-carbonyl...)
Show SMILES NC(=O)[C@H]1CS[C@@H]2CC[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12 |r|
Show InChI InChI=1S/C16H24N4O3S/c17-13(21)11-9-24-12-4-6-16(15(23)20(11)12)5-2-8-19(16)14(22)10-3-1-7-18-10/h10-12,18H,1-9H2,(H2,17,21)/t10-,11+,12+,16+/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitor constant of compound for high affinity component of [3H]-spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in absence of ...


J Med Chem 42: 628-37 (1999)


Article DOI: 10.1021/jm980525q
BindingDB Entry DOI: 10.7270/Q27080MW
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50060601
PNG
((E)-6-(3-oxo-3-phenylprop-1-enyl)pyrimidine-2,4(1H...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O
Show InChI InChI=1S/C13H24N4O3/c1-8(2)6-10(12(19)16-7-11(14)18)17-13(20)9-4-3-5-15-9/h8-10,15H,3-7H2,1-2H3,(H2,14,18)(H,16,19)(H,17,20)/t9-,10-/m0/s1
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0.0600n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitor constant of compound for high affinity component of [3H]-spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in presence of...


J Med Chem 42: 628-37 (1999)


Article DOI: 10.1021/jm980525q
BindingDB Entry DOI: 10.7270/Q27080MW
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50074092
PNG
(6'-oxo-1-[(2S)-tetrahydro-1H-2-pyrrolylcarbonyl]-(...)
Show SMILES NC(=O)C1CCS[C@@H]2C[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12
Show InChI InChI=1S/C16H24N4O3S/c17-13(21)11-4-8-24-12-9-16(15(23)20(11)12)5-2-7-19(16)14(22)10-3-1-6-18-10/h10-12,18H,1-9H2,(H2,17,21)/t10-,11?,12+,16+/m0/s1
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0.0640n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitor constant of compound for high affinity component of [3H]-spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in presence of...


J Med Chem 42: 628-37 (1999)


Article DOI: 10.1021/jm980525q
BindingDB Entry DOI: 10.7270/Q27080MW
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50060603
PNG
((3S,7aR)-6-((2R,8aS)-1,4-Dioxo-hexahydro-pyrrolo[1...)
Show SMILES NC(=O)[C@H]1CS[C@@H]2CC(N3CC(=O)N4CCC[C@H]4C3=O)C(=O)N12
Show InChI InChI=1S/C14H18N4O4S/c15-12(20)9-6-23-11-4-8(14(22)18(9)11)17-5-10(19)16-3-1-2-7(16)13(17)21/h7-9,11H,1-6H2,(H2,15,20)/t7-,8?,9+,11+/m0/s1
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0.0660n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Percentage of receptor in the low affinity form for the compound to Dopamine receptor D2 in absence of Gpp(NH)p (pre treated with 100 nM)


J Med Chem 40: 3594-600 (1997)


Article DOI: 10.1021/jm970328b
BindingDB Entry DOI: 10.7270/Q2HX1DBD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50060603
PNG
((3S,7aR)-6-((2R,8aS)-1,4-Dioxo-hexahydro-pyrrolo[1...)
Show SMILES NC(=O)[C@H]1CS[C@@H]2CC(N3CC(=O)N4CCC[C@H]4C3=O)C(=O)N12
Show InChI InChI=1S/C14H18N4O4S/c15-12(20)9-6-23-11-4-8(14(22)18(9)11)17-5-10(19)16-3-1-2-7(16)13(17)21/h7-9,11H,1-6H2,(H2,15,20)/t7-,8?,9+,11+/m0/s1
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0.0670n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory constant of compound in presence of Gpp(NH)p (Pre treated with 100 nM) calculated for the high affinity components of the [3H]spiroperidol...


J Med Chem 40: 3594-600 (1997)


Article DOI: 10.1021/jm970328b
BindingDB Entry DOI: 10.7270/Q2HX1DBD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50074093
PNG
((2R,3'S,8a'R)-5'-oxo-1-((S)-pyrrolidine-2-carbonyl...)
Show SMILES NC(=O)[C@H]1CS[C@@H]2CC[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12 |r|
Show InChI InChI=1S/C16H24N4O3S/c17-13(21)11-9-24-12-4-6-16(15(23)20(11)12)5-2-8-19(16)14(22)10-3-1-7-18-10/h10-12,18H,1-9H2,(H2,17,21)/t10-,11+,12+,16+/m0/s1
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0.0670n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitor constant of compound for high affinity component of [3H]-spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in absence of ...


J Med Chem 42: 628-37 (1999)


Article DOI: 10.1021/jm980525q
BindingDB Entry DOI: 10.7270/Q27080MW
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50060600
PNG
((S)-2-((S)-1,4-Dioxo-hexahydro-pyrrolo[1,2-a]pyraz...)
Show SMILES CC(C)C[C@H](N1CC(=O)N2CCC[C@H]2C1=O)C(=O)NCC(N)=O
Show InChI InChI=1S/C15H24N4O4/c1-9(2)6-11(14(22)17-7-12(16)20)19-8-13(21)18-5-3-4-10(18)15(19)23/h9-11H,3-8H2,1-2H3,(H2,16,20)(H,17,22)/t10-,11-/m0/s1
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0.0680n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Percentage of receptor in the high affinity form for the compound to Dopamine receptor D2 in presence of Gpp(NH)p (pretreated with 100 nM)


J Med Chem 40: 3594-600 (1997)


Article DOI: 10.1021/jm970328b
BindingDB Entry DOI: 10.7270/Q2HX1DBD
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17365
PNG
(1,2,4-Triazole Compound, 23 | 5-(benzylsulfanyl)-N...)
Show SMILES Cc1ccc(Nc2nnc(SCc3ccccc3)[nH]2)cc1
Show InChI InChI=1S/C16H16N4S/c1-12-7-9-14(10-8-12)17-15-18-16(20-19-15)21-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,17,18,19,20)
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0.0700 -57.4n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 50: 3777-85 (2007)


Article DOI: 10.1021/jm061182w
BindingDB Entry DOI: 10.7270/Q2B856D7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50074092
PNG
(6'-oxo-1-[(2S)-tetrahydro-1H-2-pyrrolylcarbonyl]-(...)
Show SMILES NC(=O)C1CCS[C@@H]2C[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12
Show InChI InChI=1S/C16H24N4O3S/c17-13(21)11-4-8-24-12-9-16(15(23)20(11)12)5-2-7-19(16)14(22)10-3-1-6-18-10/h10-12,18H,1-9H2,(H2,17,21)/t10-,11?,12+,16+/m0/s1
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0.0710n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitor constant of compound for high affinity component of [3H]-spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in absence of ...


J Med Chem 42: 628-37 (1999)


Article DOI: 10.1021/jm980525q
BindingDB Entry DOI: 10.7270/Q27080MW
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50060600
PNG
((S)-2-((S)-1,4-Dioxo-hexahydro-pyrrolo[1,2-a]pyraz...)
Show SMILES CC(C)C[C@H](N1CC(=O)N2CCC[C@H]2C1=O)C(=O)NCC(N)=O
Show InChI InChI=1S/C15H24N4O4/c1-9(2)6-11(14(22)17-7-12(16)20)19-8-13(21)18-5-3-4-10(18)15(19)23/h9-11H,3-8H2,1-2H3,(H2,16,20)(H,17,22)/t10-,11-/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory constant of compound in presence of Gpp(NH)p (Pre treated with 100 nM) calculated for the high affinity components of the [3H]spiroperidol...


J Med Chem 40: 3594-600 (1997)


Article DOI: 10.1021/jm970328b
BindingDB Entry DOI: 10.7270/Q2HX1DBD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50060600
PNG
((S)-2-((S)-1,4-Dioxo-hexahydro-pyrrolo[1,2-a]pyraz...)
Show SMILES CC(C)C[C@H](N1CC(=O)N2CCC[C@H]2C1=O)C(=O)NCC(N)=O
Show InChI InChI=1S/C15H24N4O4/c1-9(2)6-11(14(22)17-7-12(16)20)19-8-13(21)18-5-3-4-10(18)15(19)23/h9-11H,3-8H2,1-2H3,(H2,16,20)(H,17,22)/t10-,11-/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory constant of compound in absence of Gpp(NH)p calculated for the high affinity components of the [3H]spiroperidol binding to Dopamine recept...


J Med Chem 40: 3594-600 (1997)


Article DOI: 10.1021/jm970328b
BindingDB Entry DOI: 10.7270/Q2HX1DBD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50060602
PNG
(2-[3-((2R,8aS)-1,4-Dioxo-hexahydro-pyrrolo[1,2-a]p...)
Show SMILES NC(=O)CN1CCC(N2CC(=O)N3CCC[C@H]3C2=O)C1=O
Show InChI InChI=1S/C13H18N4O4/c14-10(18)6-15-5-3-9(12(15)20)17-7-11(19)16-4-1-2-8(16)13(17)21/h8-9H,1-7H2,(H2,14,18)/t8-,9?/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory constant of compound in absence of Gpp(NH)p calculated for the high affinity components of the [3H]spiroperidol binding to Dopamine recept...


J Med Chem 40: 3594-600 (1997)


Article DOI: 10.1021/jm970328b
BindingDB Entry DOI: 10.7270/Q2HX1DBD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50060601
PNG
((E)-6-(3-oxo-3-phenylprop-1-enyl)pyrimidine-2,4(1H...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O
Show InChI InChI=1S/C13H24N4O3/c1-8(2)6-10(12(19)16-7-11(14)18)17-13(20)9-4-3-5-15-9/h8-10,15H,3-7H2,1-2H3,(H2,14,18)(H,16,19)(H,17,20)/t9-,10-/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory constant of compound in absence of Gpp(NH)p calculated for the high affinity components of the [3H]spiroperidol binding to Dopamine recept...


J Med Chem 40: 3594-600 (1997)


Article DOI: 10.1021/jm970328b
BindingDB Entry DOI: 10.7270/Q2HX1DBD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50060601
PNG
((E)-6-(3-oxo-3-phenylprop-1-enyl)pyrimidine-2,4(1H...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O
Show InChI InChI=1S/C13H24N4O3/c1-8(2)6-10(12(19)16-7-11(14)18)17-13(20)9-4-3-5-15-9/h8-10,15H,3-7H2,1-2H3,(H2,14,18)(H,16,19)(H,17,20)/t9-,10-/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitor constant of compound for high affinity component of [3H]-spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in absence of ...


J Med Chem 42: 628-37 (1999)


Article DOI: 10.1021/jm980525q
BindingDB Entry DOI: 10.7270/Q27080MW
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50074093
PNG
((2R,3'S,8a'R)-5'-oxo-1-((S)-pyrrolidine-2-carbonyl...)
Show SMILES NC(=O)[C@H]1CS[C@@H]2CC[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12 |r|
Show InChI InChI=1S/C16H24N4O3S/c17-13(21)11-9-24-12-4-6-16(15(23)20(11)12)5-2-8-19(16)14(22)10-3-1-7-18-10/h10-12,18H,1-9H2,(H2,17,21)/t10-,11+,12+,16+/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitor constant of compound for high affinity component of [3H]-spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in presence of...


J Med Chem 42: 628-37 (1999)


Article DOI: 10.1021/jm980525q
BindingDB Entry DOI: 10.7270/Q27080MW
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50060603
PNG
((3S,7aR)-6-((2R,8aS)-1,4-Dioxo-hexahydro-pyrrolo[1...)
Show SMILES NC(=O)[C@H]1CS[C@@H]2CC(N3CC(=O)N4CCC[C@H]4C3=O)C(=O)N12
Show InChI InChI=1S/C14H18N4O4S/c15-12(20)9-6-23-11-4-8(14(22)18(9)11)17-5-10(19)16-3-1-2-7(16)13(17)21/h7-9,11H,1-6H2,(H2,15,20)/t7-,8?,9+,11+/m0/s1
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0.0980n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory constant of compound in absence of Gpp(NH)p calculated for the high affinity components of the [3H]spiroperidol binding to Dopamine recept...


J Med Chem 40: 3594-600 (1997)


Article DOI: 10.1021/jm970328b
BindingDB Entry DOI: 10.7270/Q2HX1DBD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50060600
PNG
((S)-2-((S)-1,4-Dioxo-hexahydro-pyrrolo[1,2-a]pyraz...)
Show SMILES CC(C)C[C@H](N1CC(=O)N2CCC[C@H]2C1=O)C(=O)NCC(N)=O
Show InChI InChI=1S/C15H24N4O4/c1-9(2)6-11(14(22)17-7-12(16)20)19-8-13(21)18-5-3-4-10(18)15(19)23/h9-11H,3-8H2,1-2H3,(H2,16,20)(H,17,22)/t10-,11-/m0/s1
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0.120n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory constant of compound in presence of Gpp(NH)p calculated for the high affinity components of the [3H]spiroperidol binding to Dopamine recep...


J Med Chem 40: 3594-600 (1997)


Article DOI: 10.1021/jm970328b
BindingDB Entry DOI: 10.7270/Q2HX1DBD
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))
BDBM50164899
PNG
(5-Iodo-thiophene-2-carboxylic acid ((2R,3R)-2-pyri...)
Show SMILES Ic1ccc(s1)C(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:9.9,16.19,(12.83,1.4,;12.35,-.05,;13.24,-1.31,;12.35,-2.57,;10.88,-2.08,;10.88,-.54,;9.55,-2.85,;9.55,-4.39,;8.22,-2.08,;6.87,-2.85,;5.54,-2.06,;4.77,-3.39,;6.1,-4.16,;5.54,-5.14,;4.23,-4.39,;4.23,-2.85,;6.87,-4.39,;8.22,-5.16,;8.2,-6.7,;6.87,-7.45,;6.87,-8.99,;8.2,-9.76,;9.55,-8.99,;9.53,-7.45,)|
Show InChI InChI=1S/C18H20IN3OS/c19-16-4-3-15(24-16)18(23)21-17-13-5-8-22(9-6-13)14(17)10-12-2-1-7-20-11-12/h1-4,7,11,13-14,17H,5-6,8-10H2,(H,21,23)/t14-,17-/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus


Bioorg Med Chem Lett 15: 2073-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.045
BindingDB Entry DOI: 10.7270/Q2GT5NX3
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50074092
PNG
(6'-oxo-1-[(2S)-tetrahydro-1H-2-pyrrolylcarbonyl]-(...)
Show SMILES NC(=O)C1CCS[C@@H]2C[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12
Show InChI InChI=1S/C16H24N4O3S/c17-13(21)11-4-8-24-12-9-16(15(23)20(11)12)5-2-7-19(16)14(22)10-3-1-6-18-10/h10-12,18H,1-9H2,(H2,17,21)/t10-,11?,12+,16+/m0/s1
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0.122n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitor constant of compound for high affinity component of [3H]-spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in presence of...


J Med Chem 42: 628-37 (1999)


Article DOI: 10.1021/jm980525q
BindingDB Entry DOI: 10.7270/Q27080MW
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50060601
PNG
((E)-6-(3-oxo-3-phenylprop-1-enyl)pyrimidine-2,4(1H...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O
Show InChI InChI=1S/C13H24N4O3/c1-8(2)6-10(12(19)16-7-11(14)18)17-13(20)9-4-3-5-15-9/h8-10,15H,3-7H2,1-2H3,(H2,14,18)(H,16,19)(H,17,20)/t9-,10-/m0/s1
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0.130n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitor constant of compound for high affinity component of [3H]-spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in presence of...


J Med Chem 42: 628-37 (1999)


Article DOI: 10.1021/jm980525q
BindingDB Entry DOI: 10.7270/Q27080MW
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17390
PNG
(1,2,4-Triazole Compound, 48 | 5-{[(2-fluorophenyl)...)
Show SMILES COc1ccc(Nc2nnc(SCc3ccccc3F)[nH]2)cc1
Show InChI InChI=1S/C16H15FN4OS/c1-22-13-8-6-12(7-9-13)18-15-19-16(21-20-15)23-10-11-4-2-3-5-14(11)17/h2-9H,10H2,1H3,(H2,18,19,20,21)
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0.130n/an/an/an/an/an/an/an/a



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 50: 3777-85 (2007)


Article DOI: 10.1021/jm061182w
BindingDB Entry DOI: 10.7270/Q2B856D7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50060601
PNG
((E)-6-(3-oxo-3-phenylprop-1-enyl)pyrimidine-2,4(1H...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O
Show InChI InChI=1S/C13H24N4O3/c1-8(2)6-10(12(19)16-7-11(14)18)17-13(20)9-4-3-5-15-9/h8-10,15H,3-7H2,1-2H3,(H2,14,18)(H,16,19)(H,17,20)/t9-,10-/m0/s1
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0.130n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory constant of compound in presence of Gpp(NH)p calculated for the high affinity components of the [3H]spiroperidol binding to Dopamine recep...


J Med Chem 40: 3594-600 (1997)


Article DOI: 10.1021/jm970328b
BindingDB Entry DOI: 10.7270/Q2HX1DBD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50060603
PNG
((3S,7aR)-6-((2R,8aS)-1,4-Dioxo-hexahydro-pyrrolo[1...)
Show SMILES NC(=O)[C@H]1CS[C@@H]2CC(N3CC(=O)N4CCC[C@H]4C3=O)C(=O)N12
Show InChI InChI=1S/C14H18N4O4S/c15-12(20)9-6-23-11-4-8(14(22)18(9)11)17-5-10(19)16-3-1-2-7(16)13(17)21/h7-9,11H,1-6H2,(H2,15,20)/t7-,8?,9+,11+/m0/s1
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0.140n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory constant of compound in presence of Gpp(NH)p calculated for the high affinity components of the [3H]spiroperidol binding to Dopamine recep...


J Med Chem 40: 3594-600 (1997)


Article DOI: 10.1021/jm970328b
BindingDB Entry DOI: 10.7270/Q2HX1DBD
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17362
PNG
(1,2,4-Triazole Compound, 20 | 5-[(3-methylbut-2-en...)
Show SMILES CC(C)=CCSc1nnc(Nc2ccccc2C)[nH]1 |(5.94,4.3,;4.59,5.03,;4.55,6.57,;3.28,4.22,;1.81,4.7,;.67,3.67,;-.8,4.15,;-1.27,5.61,;-2.81,5.61,;-3.29,4.15,;-4.75,3.67,;-5.9,4.7,;-5.13,6.03,;-5.9,7.37,;-7.44,7.37,;-8.21,6.03,;-7.44,4.7,;-8.21,3.37,;-2.04,3.24,)|
Show InChI InChI=1S/C14H18N4S/c1-10(2)8-9-19-14-16-13(17-18-14)15-12-7-5-4-6-11(12)3/h4-8H,9H2,1-3H3,(H2,15,16,17,18)
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0.150 -55.5n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 50: 3777-85 (2007)


Article DOI: 10.1021/jm061182w
BindingDB Entry DOI: 10.7270/Q2B856D7
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50118028
PNG
(3-Isopropyl-1-methanesulfonyl-4-(2-pyrrolidin-1-yl...)
Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2coc(CN3CCCC3)n2)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H28N4O5S/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21/h11-12,14,16-17H,4-10H2,1-3H3/t14-,16+,17-/m1/s1
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0.160n/an/an/an/a 4.90 3.05E+4n/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE) using whole blood assay


J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50118028
PNG
(3-Isopropyl-1-methanesulfonyl-4-(2-pyrrolidin-1-yl...)
Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2coc(CN3CCCC3)n2)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H28N4O5S/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21/h11-12,14,16-17H,4-10H2,1-3H3/t14-,16+,17-/m1/s1
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0.160n/an/an/an/an/an/an/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE)


J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50305851
PNG
(CHEMBL596273 | trans-4-((5-(2-(3-methoxybenzylcarb...)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@@H](CC3)C(O)=O)n2)c1 |r,wU:26.30,wD:23.23,(7.62,-43.42,;8.41,-44.75,;9.95,-44.72,;10.71,-43.37,;12.25,-43.35,;13.03,-44.67,;12.28,-46.01,;13.07,-47.34,;14.61,-47.32,;15.4,-48.64,;14.64,-49.98,;16.94,-48.62,;17.69,-47.28,;19.23,-47.26,;20.02,-48.58,;19.27,-49.92,;20.07,-51.25,;17.72,-49.95,;19.99,-45.92,;19.34,-44.51,;20.47,-43.47,;21.82,-44.22,;23.22,-43.58,;24.56,-44.32,;24.59,-45.86,;25.93,-46.61,;27.25,-45.82,;27.22,-44.27,;25.88,-43.53,;28.6,-46.57,;28.63,-48.1,;29.92,-45.77,;21.52,-45.73,;10.74,-46.04,)|
Show InChI InChI=1S/C24H28N6O4/c1-15-10-19(12-21(26-15)23(31)25-13-17-4-3-5-20(11-17)34-2)22-27-29-30(28-22)14-16-6-8-18(9-7-16)24(32)33/h3-5,10-12,16,18H,6-9,13-14H2,1-2H3,(H,25,31)(H,32,33)/t16-,18-
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0.160n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17395
PNG
(1,2,4-Triazole Compound, 53 | N-(4-methoxyphenyl)-...)
Show SMILES COc1ccc(Nc2nnc(SCC=C(C)C)[nH]2)cc1 |(-9.75,8.7,;-8.21,8.7,;-7.44,7.37,;-8.21,6.03,;-7.44,4.7,;-5.9,4.7,;-4.75,3.67,;-3.29,4.15,;-2.81,5.61,;-1.27,5.61,;-.8,4.15,;.67,3.67,;1.81,4.7,;3.28,4.22,;4.51,5.15,;5.93,4.55,;4.32,6.68,;-2.04,3.24,;-5.13,6.03,;-5.9,7.37,)|
Show InChI InChI=1S/C14H18N4OS/c1-10(2)8-9-20-14-16-13(17-18-14)15-11-4-6-12(19-3)7-5-11/h4-8H,9H2,1-3H3,(H2,15,16,17,18)
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0.160n/an/an/an/an/an/an/an/a



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 50: 3777-85 (2007)


Article DOI: 10.1021/jm061182w
BindingDB Entry DOI: 10.7270/Q2B856D7
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50305844
PNG
(4-((5-(2-(3-methoxybenzylcarbamoyl)-6-methylpyridi...)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(Cc3ccc(cc3)C(O)=O)n2)c1
Show InChI InChI=1S/C24H22N6O4/c1-15-10-19(12-21(26-15)23(31)25-13-17-4-3-5-20(11-17)34-2)22-27-29-30(28-22)14-16-6-8-18(9-7-16)24(32)33/h3-12H,13-14H2,1-2H3,(H,25,31)(H,32,33)
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0.180n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50060602
PNG
(2-[3-((2R,8aS)-1,4-Dioxo-hexahydro-pyrrolo[1,2-a]p...)
Show SMILES NC(=O)CN1CCC(N2CC(=O)N3CCC[C@H]3C2=O)C1=O
Show InChI InChI=1S/C13H18N4O4/c14-10(18)6-15-5-3-9(12(15)20)17-7-11(19)16-4-1-2-8(16)13(17)21/h8-9H,1-7H2,(H2,14,18)/t8-,9?/m0/s1
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0.190n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory constant of compound in presence of Gpp(NH)p calculated for the high affinity components of the [3H]spiroperidol binding to Dopamine recep...


J Med Chem 40: 3594-600 (1997)


Article DOI: 10.1021/jm970328b
BindingDB Entry DOI: 10.7270/Q2HX1DBD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50074093
PNG
((2R,3'S,8a'R)-5'-oxo-1-((S)-pyrrolidine-2-carbonyl...)
Show SMILES NC(=O)[C@H]1CS[C@@H]2CC[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12 |r|
Show InChI InChI=1S/C16H24N4O3S/c17-13(21)11-9-24-12-4-6-16(15(23)20(11)12)5-2-8-19(16)14(22)10-3-1-7-18-10/h10-12,18H,1-9H2,(H2,17,21)/t10-,11+,12+,16+/m0/s1
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0.196n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitor constant of compound for high affinity component of [3H]-spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in presence of...


J Med Chem 42: 628-37 (1999)


Article DOI: 10.1021/jm980525q
BindingDB Entry DOI: 10.7270/Q27080MW
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50305858
PNG
(CHEMBL605928 | trans-4-((5-(2-(4-fluoro-3-methylbe...)
Show SMILES Cc1cc(cc(n1)C(=O)NCc1ccc(F)c(C)c1)-c1nnn(C[C@H]2CC[C@@H](CC2)C(O)=O)n1 |r,wU:27.32,wD:24.25,(4.82,-51.39,;4.03,-50.06,;4.78,-48.72,;3.99,-47.4,;2.44,-47.42,;1.69,-48.76,;2.48,-50.09,;.15,-48.78,;-.6,-50.12,;-.64,-47.46,;-2.18,-47.48,;-2.96,-46.15,;-2.21,-44.81,;-3,-43.49,;-4.54,-43.51,;-5.33,-42.19,;-5.29,-44.86,;-6.83,-44.89,;-4.5,-46.18,;4.74,-46.06,;4.1,-44.65,;5.23,-43.61,;6.57,-44.36,;7.97,-43.72,;9.32,-44.46,;9.34,-46,;10.69,-46.75,;12.01,-45.96,;11.98,-44.41,;10.63,-43.67,;13.36,-46.71,;13.39,-48.24,;14.68,-45.91,;6.27,-45.87,)|
Show InChI InChI=1S/C24H27FN6O3/c1-14-9-17(5-8-20(14)25)12-26-23(32)21-11-19(10-15(2)27-21)22-28-30-31(29-22)13-16-3-6-18(7-4-16)24(33)34/h5,8-11,16,18H,3-4,6-7,12-13H2,1-2H3,(H,26,32)(H,33,34)/t16-,18-
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0.220n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
Glutamine synthetase


(Homo sapiens (Human))
BDBM85288
PNG
(Phosphinothricin analog, 1 (L Isomer))
Show SMILES CP([O-])(=O)CCC([NH3+])C([O-])=O
Show InChI InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/p-1
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0.220n/an/an/an/an/an/a7.0n/a



Chevron Chemical Company



Assay Description
The enzyme was assayed at pH 7.0 using the pyruvate kinase/lactate dehydroenase coupling system.


Bioorg Chem 18: 154-9 (1990)


BindingDB Entry DOI: 10.7270/Q24J0CNF
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17358
PNG
(1,2,4-Triazole Compound, 16 | 5-{[(2-fluorophenyl)...)
Show SMILES Cc1ccccc1Nc1nnc(SCc2ccccc2F)[nH]1
Show InChI InChI=1S/C16H15FN4S/c1-11-6-2-5-9-14(11)18-15-19-16(21-20-15)22-10-12-7-3-4-8-13(12)17/h2-9H,10H2,1H3,(H2,18,19,20,21)
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0.230 -54.5n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 50: 3777-85 (2007)


Article DOI: 10.1021/jm061182w
BindingDB Entry DOI: 10.7270/Q2B856D7
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50305856
PNG
(CHEMBL603206 | trans-4-((5-(2-(3-chloro-4-fluorobe...)
Show SMILES Cc1cc(cc(n1)C(=O)NCc1ccc(F)c(Cl)c1)-c1nnn(C[C@H]2CC[C@@H](CC2)C(O)=O)n1 |r,wU:27.32,wD:24.25,(3.2,-37.11,;2.41,-35.78,;3.16,-34.44,;2.37,-33.12,;.83,-33.14,;.07,-34.48,;.86,-35.81,;-1.47,-34.5,;-2.22,-35.84,;-2.25,-33.18,;-3.79,-33.2,;-4.58,-31.87,;-3.83,-30.53,;-4.62,-29.21,;-6.16,-29.23,;-6.95,-27.91,;-6.91,-30.58,;-8.45,-30.61,;-6.12,-31.9,;3.12,-31.78,;2.48,-30.37,;3.61,-29.33,;4.96,-30.08,;6.36,-29.44,;7.7,-30.18,;7.72,-31.72,;9.07,-32.47,;10.39,-31.68,;10.36,-30.13,;9.02,-29.39,;11.74,-32.43,;11.77,-33.96,;13.06,-31.63,;4.66,-31.59,)|
Show InChI InChI=1S/C23H24ClFN6O3/c1-13-8-17(10-20(27-13)22(32)26-11-15-4-7-19(25)18(24)9-15)21-28-30-31(29-21)12-14-2-5-16(6-3-14)23(33)34/h4,7-10,14,16H,2-3,5-6,11-12H2,1H3,(H,26,32)(H,33,34)/t14-,16-
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0.260n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50305855
PNG
(CHEMBL595156 | trans-4-((5-(2-(4-fluoro-3-methoxyb...)
Show SMILES COc1cc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@@H](CC3)C(O)=O)n2)ccc1F |r,wU:24.28,wD:21.21,(17.07,-17.7,;17.86,-19.02,;19.4,-18.99,;20.19,-20.31,;21.73,-20.28,;22.52,-21.61,;24.06,-21.59,;24.85,-22.91,;24.09,-24.26,;26.39,-22.89,;27.14,-21.55,;28.68,-21.53,;29.47,-22.85,;28.72,-24.2,;29.52,-25.52,;27.17,-24.22,;29.44,-20.19,;28.79,-18.78,;29.92,-17.74,;31.27,-18.49,;32.67,-17.85,;34.01,-18.6,;34.04,-20.13,;35.38,-20.88,;36.7,-20.09,;36.67,-18.54,;35.33,-17.8,;38.05,-20.84,;38.08,-22.38,;39.37,-20.04,;30.97,-20,;22.48,-18.94,;21.7,-17.62,;20.16,-17.64,;19.37,-16.32,)|
Show InChI InChI=1S/C24H27FN6O4/c1-14-9-18(22-28-30-31(29-22)13-15-3-6-17(7-4-15)24(33)34)11-20(27-14)23(32)26-12-16-5-8-19(25)21(10-16)35-2/h5,8-11,15,17H,3-4,6-7,12-13H2,1-2H3,(H,26,32)(H,33,34)/t15-,17-
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0.300n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17430
PNG
(1,2,4-Triazole Compound, 88 | N-(5-{[(2-fluorophen...)
Show SMILES Fc1ccccc1CSc1nnc(Nc2cccnc2)[nH]1
Show InChI InChI=1S/C14H12FN5S/c15-12-6-2-1-4-10(12)9-21-14-18-13(19-20-14)17-11-5-3-7-16-8-11/h1-8H,9H2,(H2,17,18,19,20)
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0.300n/an/an/an/an/an/an/an/a



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 50: 3777-85 (2007)


Article DOI: 10.1021/jm061182w
BindingDB Entry DOI: 10.7270/Q2B856D7
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50118029
PNG
(3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...)
Show SMILES Cl.[H][C@@]12CCN(C(=O)\C=C\CN3CCCCC3)[C@@]1([H])[C@H](C(C)C)C(=O)N2S(C)(=O)=O |r|
Show InChI InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3/b8-7+/t15-,17+,18-/m1/s1
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0.310n/an/an/an/a 0.00000207 6.63E+3n/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE) using whole blood assay


J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50118029
PNG
(3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...)
Show SMILES Cl.[H][C@@]12CCN(C(=O)\C=C\CN3CCCCC3)[C@@]1([H])[C@H](C(C)C)C(=O)N2S(C)(=O)=O |r|
Show InChI InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3/b8-7+/t15-,17+,18-/m1/s1
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0.310n/an/an/an/an/an/an/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE)


J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244490
PNG
(CHEMBL4102992)
Show SMILES C[C@H]1CN(CCN1C)c1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCn4c5CCCCc5cc4C3=O)c2CO)nc1 |r|
Show InChI InChI=1S/C35H40FN7O3/c1-22-19-41(11-10-39(22)2)26-8-9-33(37-18-26)38-29-14-24(20-40(3)34(29)45)27-16-25(36)17-31(28(27)21-44)43-13-12-42-30-7-5-4-6-23(30)15-32(42)35(43)46/h8-9,14-18,20,22,44H,4-7,10-13,19,21H2,1-3H3,(H,37,38)/t22-/m0/s1
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0.320n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
BindingDB Entry DOI: 10.7270/Q2H134F7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM111951
PNG
(US8618107, 197)
Show SMILES CN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCn4c5CCCCc5cc4C3=O)c2CO)nc1
Show InChI InChI=1S/C34H38FN7O3/c1-38-9-11-40(12-10-38)25-7-8-32(36-19-25)37-28-15-23(20-39(2)33(28)44)26-17-24(35)18-30(27(26)21-43)42-14-13-41-29-6-4-3-5-22(29)16-31(41)34(42)45/h7-8,15-20,43H,3-6,9-14,21H2,1-2H3,(H,36,37)
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0.350n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
BindingDB Entry DOI: 10.7270/Q2H134F7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244489
PNG
(CHEMBL4095379)
Show SMILES C[C@@H]1CN(C)CCN1c1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCn4c5CCCCc5cc4C3=O)c2CO)nc1 |r|
Show InChI InChI=1S/C35H40FN7O3/c1-22-19-39(2)10-11-41(22)26-8-9-33(37-18-26)38-29-14-24(20-40(3)34(29)45)27-16-25(36)17-31(28(27)21-44)43-13-12-42-30-7-5-4-6-23(30)15-32(42)35(43)46/h8-9,14-18,20,22,44H,4-7,10-13,19,21H2,1-3H3,(H,37,38)/t22-/m1/s1
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0.370n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
BindingDB Entry DOI: 10.7270/Q2H134F7
More data for this
Ligand-Target Pair
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