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Compile Data Set for Download or QSAR

Found 85 hits Enz. Inhib. hit(s) with all data for entry = 50000609   
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
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50254782
PNG
(CHEMBL4086240)
Show SMILES COc1ccc2c(c1)-c1c(cnn1C[C@H](C)N)C2(C)C |r|
Show InChI InChI=1S/C16H21N3O/c1-10(17)9-19-15-12-7-11(20-4)5-6-13(12)16(2,3)14(15)8-18-19/h5-8,10H,9,17H2,1-4H3/t10-/m0/s1
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 2.5n/an/an/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Agonist activity at human 5-HT2C receptor expressed in mouse NIH/3T3 cells assessed as induction of IP3 formation after 0.5 hrs

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50254783
PNG
(CHEMBL4092042)
Show SMILES COc1ccc2Cc3cnn(C[C@H](C)N)c3-c2c1 |r|
Show InChI InChI=1S/C14H17N3O/c1-9(15)8-17-14-11(7-16-17)5-10-3-4-12(18-2)6-13(10)14/h3-4,6-7,9H,5,8,15H2,1-2H3/t9-/m0/s1
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 2.5n/an/an/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Agonist activity at human 5-HT2C receptor expressed in mouse NIH/3T3 cells assessed as induction of IP3 formation after 0.5 hrs

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50001859
PNG
((buspirone) 8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
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 4.80n/an/an/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT1A (unknown origin)

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50038001
PNG
((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...)
Show SMILES C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1cccc2CC(C)CNc12
Show InChI InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1
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 20n/an/an/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of bovine plasma thrombin using chromogenix AB as substrate after 30 secs by UV-spectrophotometry

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50254781
PNG
(CHEMBL4083414)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC(CCO)CC1 |r|
Show InChI InChI=1S/C24H40N6O4S/c1-24(2)15-18-5-3-7-20(21(18)28-16-24)35(33,34)29-19(6-4-11-27-23(25)26)22(32)30-12-8-17(9-13-30)10-14-31/h3,5,7,17,19,28-29,31H,4,6,8-16H2,1-2H3,(H4,25,26,27)/t19-/m0/s1
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 30n/an/an/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of human plasma thrombin using chromogenix AB as substrate after 30 secs by UV-spectrophotometry

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50005132
PNG
(4,4-Dimethyl-1-[4-(4-pyrimidin-2-yl-piperazin-1-yl...)
Show SMILES CC1(C)CC(=O)N(CCCCN2CCN(CC2)c2ncccn2)C(=O)C1
Show InChI InChI=1S/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3
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 32n/an/an/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT1A (unknown origin)

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50038001
PNG
((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...)
Show SMILES C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1cccc2CC(C)CNc12
Show InChI InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1
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 40n/an/an/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of human plasma thrombin using chromogenix AB as substrate after 30 secs by UV-spectrophotometry

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50254811
PNG
(CHEMBL4091198)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC(CCO)CC1 |r|
Show InChI InChI=1S/C23H38N6O4S/c1-16-14-18-4-2-6-20(21(18)27-15-16)34(32,33)28-19(5-3-10-26-23(24)25)22(31)29-11-7-17(8-12-29)9-13-30/h2,4,6,16-17,19,27-28,30H,3,5,7-15H2,1H3,(H4,24,25,26)/t16?,19-/m0/s1
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 40n/an/an/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of human plasma thrombin using chromogenix AB as substrate after 30 secs by UV-spectrophotometry

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50254781
PNG
(CHEMBL4083414)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC(CCO)CC1 |r|
Show InChI InChI=1S/C24H40N6O4S/c1-24(2)15-18-5-3-7-20(21(18)28-16-24)35(33,34)29-19(6-4-11-27-23(25)26)22(32)30-12-8-17(9-13-30)10-14-31/h3,5,7,17,19,28-29,31H,4,6,8-16H2,1-2H3,(H4,25,26,27)/t19-/m0/s1
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 50n/an/an/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of bovine plasma thrombin using chromogenix AB as substrate after 30 secs by UV-spectrophotometry

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50254811
PNG
(CHEMBL4091198)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC(CCO)CC1 |r|
Show InChI InChI=1S/C23H38N6O4S/c1-16-14-18-4-2-6-20(21(18)27-15-16)34(32,33)28-19(5-3-10-26-23(24)25)22(31)29-11-7-17(8-12-29)9-13-30/h2,4,6,16-17,19,27-28,30H,3,5,7-15H2,1H3,(H4,24,25,26)/t16?,19-/m0/s1
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 50n/an/an/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of bovine plasma thrombin using chromogenix AB as substrate after 30 secs by UV-spectrophotometry

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50254803
PNG
(CHEMBL4101401)
Show SMILES C[C@H]1CNc2c(C1)cccc2S(=O)(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC(CCO)CC1 |r|
Show InChI InChI=1S/C23H38N6O4S/c1-16-14-18-4-2-6-20(21(18)27-15-16)34(32,33)28-19(5-3-10-26-23(24)25)22(31)29-11-7-17(8-12-29)9-13-30/h2,4,6,16-17,19,27-28,30H,3,5,7-15H2,1H3,(H4,24,25,26)/t16-,19+/m1/s1
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 50n/an/an/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of bovine plasma thrombin using chromogenix AB as substrate after 30 secs by UV-spectrophotometry

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM50001859
PNG
((buspirone) 8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
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 484n/an/an/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D2 receptor expressed in HEK cells

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50254804
PNG
(CHEMBL4063331)
Show SMILES NC(=N)NCCC[C@H](NS(=O)(=O)c1cccc2CCCNc12)C(=O)N1CCC(CCO)CC1 |r|
Show InChI InChI=1S/C22H36N6O4S/c23-22(24)26-12-3-6-18(21(30)28-13-8-16(9-14-28)10-15-29)27-33(31,32)19-7-1-4-17-5-2-11-25-20(17)19/h1,4,7,16,18,25,27,29H,2-3,5-6,8-15H2,(H4,23,24,26)/t18-/m0/s1
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 500n/an/an/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of bovine plasma thrombin using chromogenix AB as substrate after 30 secs by UV-spectrophotometry

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50001859
PNG
((buspirone) 8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
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 3.24E+3n/an/an/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A (unknown origin)

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50005132
PNG
(4,4-Dimethyl-1-[4-(4-pyrimidin-2-yl-piperazin-1-yl...)
Show SMILES CC1(C)CC(=O)N(CCCCN2CCN(CC2)c2ncccn2)C(=O)C1
Show InChI InChI=1S/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3
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 3.63E+3n/an/an/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A (unknown origin)

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM50005132
PNG
(4,4-Dimethyl-1-[4-(4-pyrimidin-2-yl-piperazin-1-yl...)
Show SMILES CC1(C)CC(=O)N(CCCCN2CCN(CC2)c2ncccn2)C(=O)C1
Show InChI InChI=1S/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3
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 4.32E+3n/an/an/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D2 receptor expressed in HEK cells

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50254802
PNG
(CHEMBL4088630)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)C1C(=O)NO
Show InChI InChI=1S/C14H20N2O5S2/c1-14(2)12(13(17)15-18)16(8-9-22-14)23(19,20)11-6-4-10(21-3)5-7-11/h4-7,12,18H,8-9H2,1-3H3,(H,15,17)
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n/an/a 0.400n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of human interstitial recombinant N-terminal MMP1 expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as sub...

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50254802
PNG
(CHEMBL4088630)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)C1C(=O)NO
Show InChI InChI=1S/C14H20N2O5S2/c1-14(2)12(13(17)15-18)16(8-9-22-14)23(19,20)11-6-4-10(21-3)5-7-11/h4-7,12,18H,8-9H2,1-3H3,(H,15,17)
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n/an/a 0.700n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of truncated human recombinant MMP3 catalytic domain expressed in Escherichia coli BL21(DE3) after 3 hrs in presence of [H]-transferrin

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50082545
PNG
((S)-4-(4-Methoxy-benzenesulfonyl)-2,2-dimethyl-[1,...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of truncated human recombinant MMP3 catalytic domain expressed in Escherichia coli BL21(DE3) after 3 hrs in presence of [H]-transferrin

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Neutrophil collagenase


(Homo sapiens (Human))		BDBM50254802
PNG
(CHEMBL4088630)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)C1C(=O)NO
Show InChI InChI=1S/C14H20N2O5S2/c1-14(2)12(13(17)15-18)16(8-9-22-14)23(19,20)11-6-4-10(21-3)5-7-11/h4-7,12,18H,8-9H2,1-3H3,(H,15,17)
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n/an/a 0.700n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of MMP8 (unknown origin) expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 20 to 30 min...

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50082545
PNG
((S)-4-(4-Methoxy-benzenesulfonyl)-2,2-dimethyl-[1,...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of human interstitial recombinant N-terminal MMP1 expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as sub...

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Homo sapiens (Human))		BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 |r,c:14,t:12|
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase (unknown origin) using [14C]-HMG-CoA as substrate after 5 mins in presence of NADPH

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50082545
PNG
((S)-4-(4-Methoxy-benzenesulfonyl)-2,2-dimethyl-[1,...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of MMP13 (unknown origin) expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 20 to 30 mi...

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50254802
PNG
(CHEMBL4088630)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)C1C(=O)NO
Show InChI InChI=1S/C14H20N2O5S2/c1-14(2)12(13(17)15-18)16(8-9-22-14)23(19,20)11-6-4-10(21-3)5-7-11/h4-7,12,18H,8-9H2,1-3H3,(H,15,17)
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n/an/a 0.900n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of MMP9 (unknown origin) expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 20 to 30 min...

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50089619
PNG
(9-(3,4-Dimethoxy-phenyl)-4a,12a-dihydroxy-4,4,6a,1...)
Show SMILES COc1ccc(cc1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1 |c:24|
Show InChI InChI=1S/C28H32O8/c1-24(2)10-9-22(29)26(4)27(24,31)12-11-25(3)28(26,32)15-17-20(36-25)14-19(35-23(17)30)16-7-8-18(33-5)21(13-16)34-6/h7-10,13-14,31-32H,11-12,15H2,1-6H3/t25-,26+,27-,28-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50082555
PNG
(4-(4-Methoxy-benzenesulfonyl)-thiomorpholine-3-car...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCSCC1C(=O)NO
Show InChI InChI=1S/C12H16N2O5S2/c1-19-9-2-4-10(5-3-9)21(17,18)14-6-7-20-8-11(14)12(15)13-16/h2-5,11,16H,6-8H2,1H3,(H,13,15)
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n/an/a 1n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of MMP13 (unknown origin) expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 20 to 30 mi...

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50254802
PNG
(CHEMBL4088630)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)C1C(=O)NO
Show InChI InChI=1S/C14H20N2O5S2/c1-14(2)12(13(17)15-18)16(8-9-22-14)23(19,20)11-6-4-10(21-3)5-7-11/h4-7,12,18H,8-9H2,1-3H3,(H,15,17)
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n/an/a 1n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of MMP13 (unknown origin) expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 20 to 30 mi...

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Neutrophil collagenase


(Homo sapiens (Human))		BDBM50082545
PNG
((S)-4-(4-Methoxy-benzenesulfonyl)-2,2-dimethyl-[1,...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of MMP8 (unknown origin) expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 20 to 30 min...

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50254802
PNG
(CHEMBL4088630)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)C1C(=O)NO
Show InChI InChI=1S/C14H20N2O5S2/c1-14(2)12(13(17)15-18)16(8-9-22-14)23(19,20)11-6-4-10(21-3)5-7-11/h4-7,12,18H,8-9H2,1-3H3,(H,15,17)
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n/an/a 1.40n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of MMP2 (unknown origin) expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 20 to 30 min...

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50082545
PNG
((S)-4-(4-Methoxy-benzenesulfonyl)-2,2-dimethyl-[1,...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of MMP9 (unknown origin) expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 20 to 30 min...

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50254789
PNG
(CHEMBL4067375)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCCSC[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C13H18N2O5S2/c1-20-10-3-5-11(6-4-10)22(18,19)15-7-2-8-21-9-12(15)13(16)14-17/h3-6,12,17H,2,7-9H2,1H3,(H,14,16)/t12-/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of MMP13 (unknown origin) expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 20 to 30 mi...

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50082538
PNG
((S)-4-(4-Methoxy-benzenesulfonyl)-2,2-dimethyl-1,1...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCCS(=O)(=O)C(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C15H22N2O7S2/c1-15(2)13(14(18)16-19)17(9-4-10-25(15,20)21)26(22,23)12-7-5-11(24-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of human interstitial recombinant N-terminal MMP1 expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as sub...

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50082538
PNG
((S)-4-(4-Methoxy-benzenesulfonyl)-2,2-dimethyl-1,1...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCCS(=O)(=O)C(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C15H22N2O7S2/c1-15(2)13(14(18)16-19)17(9-4-10-25(15,20)21)26(22,23)12-7-5-11(24-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of MMP13 (unknown origin) expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 20 to 30 mi...

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Homo sapiens (Human))		BDBM34168
PNG
(LOVASTATIN | MLS000069585 | SMR000058779 | US91151...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 |c:13,t:11|
Show InChI InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase (unknown origin) using [14C]-HMG-CoA as substrate after 5 mins in presence of NADPH

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Homo sapiens (Human))		BDBM50254788
PNG
(CHEMBL4088701)
Show SMILES [H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@H](C)CC |r,c:6,9|
Show InChI InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15+,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase (unknown origin) using [14C]-HMG-CoA as substrate after 5 mins in presence of NADPH

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50254786
PNG
(CHEMBL4102322)
Show SMILES CCOC(=O)CC1CCN(CC1)C(=O)CC(CC)NC(=O)c1ccc(cc1F)C(=N)N1CCSC1
Show InChI InChI=1S/C25H35FN4O4S/c1-3-19(15-22(31)29-9-7-17(8-10-29)13-23(32)34-4-2)28-25(33)20-6-5-18(14-21(20)26)24(27)30-11-12-35-16-30/h5-6,14,17,19,27H,3-4,7-13,15-16H2,1-2H3,(H,28,33)
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n/an/a 2.30n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of human GP2b/3a interaction with human fibrinogen after 3 hrs by ELISA

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Neutrophil collagenase


(Homo sapiens (Human))		BDBM50082538
PNG
((S)-4-(4-Methoxy-benzenesulfonyl)-2,2-dimethyl-1,1...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCCS(=O)(=O)C(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C15H22N2O7S2/c1-15(2)13(14(18)16-19)17(9-4-10-25(15,20)21)26(22,23)12-7-5-11(24-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of MMP8 (unknown origin) expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 20 to 30 min...

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50066659
PNG
(1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-H...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CC(C)(C)CN(C1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C21H27N3O8S2/c1-21(2)13-23(33(27,28)17-9-5-15(31-3)6-10-17)20(19(25)22-26)24(14-21)34(29,30)18-11-7-16(32-4)8-12-18/h5-12,20,26H,13-14H2,1-4H3,(H,22,25)
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n/an/a 2.70n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of MMP9 (unknown origin) expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 20 to 30 min...

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50082545
PNG
((S)-4-(4-Methoxy-benzenesulfonyl)-2,2-dimethyl-[1,...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of MMP2 (unknown origin) expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 20 to 30 min...

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50082538
PNG
((S)-4-(4-Methoxy-benzenesulfonyl)-2,2-dimethyl-1,1...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCCS(=O)(=O)C(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C15H22N2O7S2/c1-15(2)13(14(18)16-19)17(9-4-10-25(15,20)21)26(22,23)12-7-5-11(24-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of MMP9 (unknown origin) expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 20 to 30 min...

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50066657
PNG
(1,3-Bis-(4-methoxy-benzenesulfonyl)-hexahydro-pyri...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCCN(C1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C19H23N3O8S2/c1-29-14-4-8-16(9-5-14)31(25,26)21-12-3-13-22(19(21)18(23)20-24)32(27,28)17-10-6-15(30-2)7-11-17/h4-11,19,24H,3,12-13H2,1-2H3,(H,20,23)
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n/an/a 3.90n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of MMP9 (unknown origin) expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 20 to 30 min...

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50254789
PNG
(CHEMBL4067375)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCCSC[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C13H18N2O5S2/c1-20-10-3-5-11(6-4-10)22(18,19)15-7-2-8-21-9-12(15)13(16)14-17/h3-6,12,17H,2,7-9H2,1H3,(H,14,16)/t12-/m1/s1
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n/an/a 4.30n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of truncated human recombinant MMP3 catalytic domain expressed in Escherichia coli BL21(DE3) after 3 hrs in presence of [H]-transferrin

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50082538
PNG
((S)-4-(4-Methoxy-benzenesulfonyl)-2,2-dimethyl-1,1...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCCS(=O)(=O)C(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C15H22N2O7S2/c1-15(2)13(14(18)16-19)17(9-4-10-25(15,20)21)26(22,23)12-7-5-11(24-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1
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n/an/a 6.90n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of truncated human recombinant MMP3 catalytic domain expressed in Escherichia coli BL21(DE3) after 3 hrs in presence of [H]-transferrin

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50082538
PNG
((S)-4-(4-Methoxy-benzenesulfonyl)-2,2-dimethyl-1,1...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCCS(=O)(=O)C(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C15H22N2O7S2/c1-15(2)13(14(18)16-19)17(9-4-10-25(15,20)21)26(22,23)12-7-5-11(24-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1
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n/an/a 7.80n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of MMP2 (unknown origin) expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 20 to 30 min...

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))		BDBM50254813
PNG
(CHEMBL4096340)
Show SMILES CC(C)(Oc1cccc(c1)-c1cn([C@@H]2C[C@H](CN3CCC3)C2)c2ncnc(N)c12)[C@@H]1CCCO1 |r,wU:13.13,15.16,29.33,(25.43,-9.87,;25.43,-8.33,;24.1,-9.09,;24.4,-7.2,;22.89,-7.52,;21.86,-6.38,;20.34,-6.72,;19.88,-8.19,;20.92,-9.31,;22.43,-8.99,;20.45,-10.78,;21.37,-12.02,;20.47,-13.27,;20.95,-14.74,;20.26,-16.1,;21.63,-16.8,;22.12,-18.26,;23.63,-18.57,;24.47,-19.85,;25.75,-19.01,;24.91,-17.72,;22.32,-15.42,;19,-12.81,;17.65,-13.58,;16.32,-12.81,;16.32,-11.27,;17.65,-10.5,;17.65,-8.96,;18.99,-11.26,;26.94,-8.01,;28.08,-9.03,;29.41,-8.25,;29.08,-6.75,;27.55,-6.6,)|
Show InChI InChI=1S/C27H35N5O2/c1-27(2,23-8-4-11-33-23)34-21-7-3-6-19(14-21)22-16-32(26-24(22)25(28)29-17-30-26)20-12-18(13-20)15-31-9-5-10-31/h3,6-7,14,16-18,20,23H,4-5,8-13,15H2,1-2H3,(H2,28,29,30)/t18-,20+,23-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged IGF-1R (950 to 133 residues) expressed in baculovirus after 5 mins in presence of [gamma33P]-ATP by top count...

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens (Human))		BDBM50104844
PNG
(BMS-284640 | CHEMBL51879 | N-[(1R,3R)-3-(2,3-Dihyd...)
Show SMILES CC1(C)[C@@H]([C@H]1c1cccc2OCCc12)C(=O)NC(N)=N
Show InChI InChI=1S/C15H19N3O2/c1-15(2)11(12(15)13(19)18-14(16)17)9-4-3-5-10-8(9)6-7-20-10/h3-5,11-12H,6-7H2,1-2H3,(H4,16,17,18,19)/t11-,12+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of human NHE1 by cell based assay

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50082555
PNG
(4-(4-Methoxy-benzenesulfonyl)-thiomorpholine-3-car...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCSCC1C(=O)NO
Show InChI InChI=1S/C12H16N2O5S2/c1-19-9-2-4-10(5-3-9)21(17,18)14-6-7-20-8-11(14)12(15)13-16/h2-5,11,16H,6-8H2,1H3,(H,13,15)
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n/an/a 15n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of truncated human recombinant MMP3 catalytic domain expressed in Escherichia coli BL21(DE3) after 3 hrs in presence of [H]-transferrin

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50066659
PNG
(1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-H...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CC(C)(C)CN(C1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C21H27N3O8S2/c1-21(2)13-23(33(27,28)17-9-5-15(31-3)6-10-17)20(19(25)22-26)24(14-21)34(29,30)18-11-7-16(32-4)8-12-18/h5-12,20,26H,13-14H2,1-4H3,(H,22,25)
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n/an/a 18n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of truncated human recombinant MMP3 catalytic domain expressed in Escherichia coli BL21(DE3) after 3 hrs in presence of [H]-transferrin

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50092119
PNG
((1-{3-[2-Fluoro-4-(imino-thiazolidin-3-yl-methyl)-...)
Show SMILES CCOC(=O)CC1CCN(CC1)C(=O)C(C)(C)[C@@H](CC)NC(=O)c1ccc(cc1F)C(=N)N1CCSC1
Show InChI InChI=1S/C27H39FN4O4S/c1-5-22(27(3,4)26(35)31-11-9-18(10-12-31)15-23(33)36-6-2)30-25(34)20-8-7-19(16-21(20)28)24(29)32-13-14-37-17-32/h7-8,16,18,22,29H,5-6,9-15,17H2,1-4H3,(H,30,34)/t22-/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of GP2b/3a in human platelet-rich plasma assessed as reduction in collagen-induced platelet aggregation preincubated for 1 min followed by...

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
Matrilysin


(Homo sapiens (Human))		BDBM50254802
PNG
(CHEMBL4088630)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)C1C(=O)NO
Show InChI InChI=1S/C14H20N2O5S2/c1-14(2)12(13(17)15-18)16(8-9-22-14)23(19,20)11-6-4-10(21-3)5-7-11/h4-7,12,18H,8-9H2,1-3H3,(H,15,17)
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n/an/a 23n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of MMP7 (unknown origin) expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 20 to 30 min...

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
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