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Compile Data Set for Download or QSAR

Found 266 hits with Last Name = 'naz' and Initial = 'h'   
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
Calcium/calmodulin-dependent protein kinase type IV [15-340]


(Homo sapiens (Human))
BDBM223209
PNG
(8-((6-Chloropyrimidin-4-yl)oxy)quinoline (Compound...)
Show SMILES Clc1cc(Oc2cccc3cccnc23)ncn1
Show InChI InChI=1S/C13H8ClN3O/c14-11-7-12(17-8-16-11)18-10-5-1-3-9-4-2-6-15-13(9)10/h1-8H
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0.0109n/an/an/an/an/an/an/an/a



B.R. Ambedkar Bihar University



Assay Description
The docking and scoring of ligands with CAMKIV protein was accomplished using ParDOCK module of Sanjeevini drug design suite, which is based on physi...


Chem Biol Drug Des 89: 741-754 (2017)


Article DOI: 10.1111/cbdd.12898
BindingDB Entry DOI: 10.7270/Q28C9V30
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type IV [15-340]


(Homo sapiens (Human))
BDBM223208
PNG
(7-((6-((5-Methoxy-1H-benzo[d]imidazol-2-yl)thio)py...)
Show SMILES COc1ccc2[nH]c(Sc3cc(Oc4ccc5c(C)cc(=O)oc5c4)ncn3)nc2c1
Show InChI InChI=1S/C22H16N4O4S/c1-12-7-21(27)30-18-9-14(3-5-15(12)18)29-19-10-20(24-11-23-19)31-22-25-16-6-4-13(28-2)8-17(16)26-22/h3-11H,1-2H3,(H,25,26)
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1.35E+3n/an/an/an/an/an/an/an/a



B.R. Ambedkar Bihar University



Assay Description
The docking and scoring of ligands with CAMKIV protein was accomplished using ParDOCK module of Sanjeevini drug design suite, which is based on physi...


Chem Biol Drug Des 89: 741-754 (2017)


Article DOI: 10.1111/cbdd.12898
BindingDB Entry DOI: 10.7270/Q28C9V30
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type IV [15-340]


(Homo sapiens (Human))
BDBM223207
PNG
(4-Methyl-7-((6-(quinolin-8-yloxy)pyrimidin-4-yl)ox...)
Show SMILES Cc1cc(=O)oc2cc(Oc3cc(Oc4cccc5cccnc45)ncn3)ccc12
Show InChI InChI=1S/C23H15N3O4/c1-14-10-22(27)30-19-11-16(7-8-17(14)19)28-20-12-21(26-13-25-20)29-18-6-2-4-15-5-3-9-24-23(15)18/h2-13H,1H3
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1.45E+3n/an/an/an/an/an/an/an/a



B.R. Ambedkar Bihar University



Assay Description
The docking and scoring of ligands with CAMKIV protein was accomplished using ParDOCK module of Sanjeevini drug design suite, which is based on physi...


Chem Biol Drug Des 89: 741-754 (2017)


Article DOI: 10.1111/cbdd.12898
BindingDB Entry DOI: 10.7270/Q28C9V30
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type IV [15-340]


(Homo sapiens (Human))
BDBM223206
PNG
(7-[(6-Chloropyrimidin-4-yl)oxy]-4-methyl-2H-chrome...)
Show SMILES Cc1cc(=O)oc2cc(Oc3cc(Cl)ncn3)ccc12
Show InChI InChI=1S/C14H9ClN2O3/c1-8-4-14(18)20-11-5-9(2-3-10(8)11)19-13-6-12(15)16-7-17-13/h2-7H,1H3
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3.57E+3n/an/an/an/an/an/an/an/a



B.R. Ambedkar Bihar University



Assay Description
The docking and scoring of ligands with CAMKIV protein was accomplished using ParDOCK module of Sanjeevini drug design suite, which is based on physi...


Chem Biol Drug Des 89: 741-754 (2017)


Article DOI: 10.1111/cbdd.12898
BindingDB Entry DOI: 10.7270/Q28C9V30
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type IV [15-340]


(Homo sapiens (Human))
BDBM223205
PNG
(6-((5-Methoxy-1H-benzo[d]imidazol-2-yl)thio)-N-(4-...)
Show SMILES COc1ccc(Nc2cc(Sc3nc4cc(OC)ccc4[nH]3)ncn2)cc1
Show InChI InChI=1S/C19H17N5O2S/c1-25-13-5-3-12(4-6-13)22-17-10-18(21-11-20-17)27-19-23-15-8-7-14(26-2)9-16(15)24-19/h3-11H,1-2H3,(H,23,24)(H,20,21,22)
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1.01E+4n/an/an/an/an/an/an/an/a



B.R. Ambedkar Bihar University



Assay Description
The docking and scoring of ligands with CAMKIV protein was accomplished using ParDOCK module of Sanjeevini drug design suite, which is based on physi...


Chem Biol Drug Des 89: 741-754 (2017)


Article DOI: 10.1111/cbdd.12898
BindingDB Entry DOI: 10.7270/Q28C9V30
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type IV [15-340]


(Homo sapiens (Human))
BDBM223204
PNG
(8-((6-((5-Methoxy-1H-benzo[d]imidazol-2-yl)thio)py...)
Show SMILES COc1ccc2[nH]c(Sc3cc(Oc4cccc5cccnc45)ncn3)nc2c1
Show InChI InChI=1S/C21H15N5O2S/c1-27-14-7-8-15-16(10-14)26-21(25-15)29-19-11-18(23-12-24-19)28-17-6-2-4-13-5-3-9-22-20(13)17/h2-12H,1H3,(H,25,26)
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2.44E+4n/an/an/an/an/an/an/an/a



B.R. Ambedkar Bihar University



Assay Description
The docking and scoring of ligands with CAMKIV protein was accomplished using ParDOCK module of Sanjeevini drug design suite, which is based on physi...


Chem Biol Drug Des 89: 741-754 (2017)


Article DOI: 10.1111/cbdd.12898
BindingDB Entry DOI: 10.7270/Q28C9V30
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type IV [15-340]


(Homo sapiens (Human))
BDBM223203
PNG
(8-((6-(Naphthalen-2-yloxy)pyrimidin-4-yl)oxy)quino...)
Show SMILES O(c1ccc2ccccc2c1)c1cc(Oc2cccc3cccnc23)ncn1
Show InChI InChI=1S/C23H15N3O2/c1-2-6-18-13-19(11-10-16(18)5-1)27-21-14-22(26-15-25-21)28-20-9-3-7-17-8-4-12-24-23(17)20/h1-15H
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6.67E+5n/an/an/an/an/an/an/an/a



B.R. Ambedkar Bihar University



Assay Description
The docking and scoring of ligands with CAMKIV protein was accomplished using ParDOCK module of Sanjeevini drug design suite, which is based on physi...


Chem Biol Drug Des 89: 741-754 (2017)


Article DOI: 10.1111/cbdd.12898
BindingDB Entry DOI: 10.7270/Q28C9V30
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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n/an/a 0.177n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MMP-9 by fluorometric assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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n/an/a 0.422n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MMP-2 by fluorometric assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549085
PNG
(CHEMBL4752810)
Show SMILES C[C@H](O)c1nccn1Cc1cc(on1)C#Cc1ccc(CCCO)cc1 |r|
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-ace...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549082
PNG
(CHEMBL4763699)
Show SMILES C[C@H](O)c1nccn1Cc1cc(on1)C#Cc1ccc(OC2CN(CCO)C2)cc1 |r|
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n/an/a 4.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-ace...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Rattus norvegicus (rat))
BDBM15581
PNG
(CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...)
Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C
Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
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n/an/a 4.5n/an/an/an/an/an/a



Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549081
PNG
(CHEMBL4779477)
Show SMILES C[C@H](O)c1nccn1Cc1cc(on1)C#Cc1ccc(OCCCNC2COC2)cc1 |r|
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n/an/a 4.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-ace...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549083
PNG
(CHEMBL4798463)
Show SMILES C[C@H](O)c1nccn1Cc1cc(on1)C#Cc1ccc(OCCCNCCN)cc1 |r|
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-ace...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549086
PNG
(CHEMBL4795002)
Show SMILES CC(O)c1nccn1Cc1cc(on1)C#Cc1ccc(CCCO)cc1
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n/an/a 9n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-ace...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrilysin


(Homo sapiens (Human))
BDBM50589859
PNG
(CHEMBL5204457)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(c1)C(F)(F)F)C(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CC(N)=O |r|
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n/an/a 10n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01088
BindingDB Entry DOI: 10.7270/Q2542SJ0
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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n/an/a 15n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MMP-3 by fluorometric assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
Matrilysin


(Homo sapiens (Human))
BDBM50589860
PNG
(CHEMBL5183142)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(c1)C(F)(F)F)C(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(N)=O |r|
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n/an/a 16n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01088
BindingDB Entry DOI: 10.7270/Q2542SJ0
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50478376
PNG
(BB-78485 | CHEMBL261713)
Show SMILES ONC(=O)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C23H20N2O4S/c26-23(24-27)22(14-16-9-10-17-5-1-3-7-19(17)13-16)25-30(28,29)21-12-11-18-6-2-4-8-20(18)15-21/h1-13,15,22,25,27H,14H2,(H,24,26)/t22-/m1/s1
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n/an/a 18n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MMP-2 by fluorometric assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
Matrilysin


(Homo sapiens (Human))
BDBM50589865
PNG
(CHEMBL5169356)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(c1)C(F)(F)F)C(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01088
BindingDB Entry DOI: 10.7270/Q2542SJ0
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549079
PNG
(CHEMBL4747965)
Show SMILES C[C@H](O)c1nccn1Cc1cc(on1)C#Cc1ccc(OCC(N)(CO)CO)cc1 |r|
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n/an/a 20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-ace...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM39862
PNG
(Deprenyl | METHYL-(1-METHYL-2-PHENYL-ETHYL)-PROP-2...)
Show SMILES CC(Cc1ccccc1)N(C)CC#C
Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
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n/an/a 20n/an/an/an/an/an/a



Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549087
PNG
(CHEMBL4750316)
Show SMILES CC(O)c1nccn1Cc1cc(on1)C#Cc1ccccc1
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n/an/a 21n/an/an/an/an/an/a


TBA

Assay Description
Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549102
PNG
(CHEMBL4743193)
Show SMILES N[C@H](CO)C(=O)N1CCC(Cc2ccc(cc2)C#Cc2ccc(CO)cc2)CC1 |r|
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n/an/a 22n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-ace...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549092
PNG
(CHEMBL4793599)
Show SMILES CC(O)c1nccn1CCCc1ccc(cc1)-c1ccccc1
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n/an/a 27n/an/an/an/an/an/a


TBA

Assay Description
Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549103
PNG
(CHEMBL4786856)
Show SMILES N[C@H](CO)C(=O)N1CCC(Cc2ccc(cc2)C#Cc2ccccc2)CC1 |r|
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TBA

Assay Description
Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-ace...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549087
PNG
(CHEMBL4750316)
Show SMILES CC(O)c1nccn1Cc1cc(on1)C#Cc1ccccc1
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n/an/a 48n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-ace...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549089
PNG
(CHEMBL4794374)
Show SMILES CC(O)c1nccn1CCCc1ccc(cc1)C#Cc1ccccc1
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n/an/a 52n/an/an/an/an/an/a


TBA

Assay Description
Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
Matrilysin


(Homo sapiens (Human))
BDBM50589866
PNG
(CHEMBL5192674)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(c1)C(F)(F)F)C(O)=O)C(=O)N[C@@H](C(C)C)C(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01088
BindingDB Entry DOI: 10.7270/Q2542SJ0
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549091
PNG
(CHEMBL4791421)
Show SMILES CC(O)c1nccn1Cc1ccc(cc1)C#Cc1ccccc1
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Assay Description
Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50478376
PNG
(BB-78485 | CHEMBL261713)
Show SMILES ONC(=O)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C23H20N2O4S/c26-23(24-27)22(14-16-9-10-17-5-1-3-7-19(17)13-16)25-30(28,29)21-12-11-18-6-2-4-8-20(18)15-21/h1-13,15,22,25,27H,14H2,(H,24,26)/t22-/m1/s1
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n/an/a 97n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MMP-9 by fluorometric assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
Matrilysin


(Homo sapiens (Human))
BDBM50589869
PNG
(CHEMBL5170327)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(c1)C(F)(F)F)C(O)=O)C(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01088
BindingDB Entry DOI: 10.7270/Q2542SJ0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Rattus norvegicus (rat))
BDBM50283860
PNG
(CHEMBL4169543)
Show SMILES C\C(=N/NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1)c1ccccc1 |c:6|
Show InChI InChI=1S/C17H15N3O4S/c1-11(12-7-3-2-4-8-12)18-19-17(22)15-16(21)13-9-5-6-10-14(13)25(23,24)20-15/h2-10,20-21H,1H3,(H,19,22)/b18-11+
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n/an/a 110n/an/an/an/an/an/a



Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Rattus norvegicus (rat))
BDBM50283916
PNG
(CHEMBL1782842)
Show SMILES CN1C(C(=O)NN)=C(O)c2ccccc2S1(=O)=O |t:6|
Show InChI InChI=1S/C10H11N3O4S/c1-13-8(10(15)12-11)9(14)6-4-2-3-5-7(6)18(13,16)17/h2-5,14H,11H2,1H3,(H,12,15)
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n/an/a 120n/an/an/an/an/an/a



Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
Matrilysin


(Homo sapiens (Human))
BDBM50589870
PNG
(CHEMBL5202455)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(c1)C(F)(F)F)C(O)=O)C(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01088
BindingDB Entry DOI: 10.7270/Q2542SJ0
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549088
PNG
(CHEMBL4795750)
Show SMILES CC(O)c1nccn1Cc1cc(on1)-c1ccccc1
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n/an/a 125n/an/an/an/an/an/a


TBA

Assay Description
Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549092
PNG
(CHEMBL4793599)
Show SMILES CC(O)c1nccn1CCCc1ccc(cc1)-c1ccccc1
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n/an/a 133n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-ace...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549089
PNG
(CHEMBL4794374)
Show SMILES CC(O)c1nccn1CCCc1ccc(cc1)C#Cc1ccccc1
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n/an/a 161n/an/an/an/an/an/a


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Assay Description
Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-ace...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Rattus norvegicus (rat))
BDBM50283866
PNG
(CHEMBL475017)
Show SMILES OC1=C(NS(=O)(=O)c2ccccc12)C(=O)N\N=C\c1ccc(Cl)cc1 |t:1|
Show InChI InChI=1S/C16H12ClN3O4S/c17-11-7-5-10(6-8-11)9-18-19-16(22)14-15(21)12-3-1-2-4-13(12)25(23,24)20-14/h1-9,20-21H,(H,19,22)/b18-9+
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n/an/a 177n/an/an/an/an/an/a



Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM50283933
PNG
(CHEMBL4163328)
Show SMILES COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1 |c:4|
Show InChI InChI=1S/C10H9NO5S/c1-16-10(13)8-9(12)6-4-2-3-5-7(6)17(14,15)11-8/h2-5,11-12H,1H3
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Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Rattus norvegicus (rat))
BDBM50283915
PNG
(CHEMBL4167042)
Show SMILES COc1ccc(\C=N\NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1 |c:11|
Show InChI InChI=1S/C24H21N3O5S/c1-32-19-13-11-17(12-14-19)15-25-26-24(29)22-23(28)20-9-5-6-10-21(20)33(30,31)27(22)16-18-7-3-2-4-8-18/h2-15,28H,16H2,1H3,(H,26,29)/b25-15+
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n/an/a 240n/an/an/an/an/an/a



Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM50283855
PNG
(CHEMBL4167829)
Show SMILES COC(=O)CN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C10H9NO5S/c1-16-9(12)6-11-10(13)7-4-2-3-5-8(7)17(11,14)15/h2-5H,6H2,1H3
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Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM50283851
PNG
(CHEMBL4167325)
Show SMILES COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1 |c:4|
Show InChI InChI=1S/C17H15NO5S/c1-23-17(20)15-16(19)13-9-5-6-10-14(13)24(21,22)18(15)11-12-7-3-2-4-8-12/h2-10,19H,11H2,1H3
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n/an/a 290n/an/an/an/an/an/a



Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM50283915
PNG
(CHEMBL4167042)
Show SMILES COc1ccc(\C=N\NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1 |c:11|
Show InChI InChI=1S/C24H21N3O5S/c1-32-19-13-11-17(12-14-19)15-25-26-24(29)22-23(28)20-9-5-6-10-21(20)33(30,31)27(22)16-18-7-3-2-4-8-18/h2-15,28H,16H2,1H3,(H,26,29)/b25-15+
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Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM50283866
PNG
(CHEMBL475017)
Show SMILES OC1=C(NS(=O)(=O)c2ccccc12)C(=O)N\N=C\c1ccc(Cl)cc1 |t:1|
Show InChI InChI=1S/C16H12ClN3O4S/c17-11-7-5-10(6-8-11)9-18-19-16(22)14-15(21)12-3-1-2-4-13(12)25(23,24)20-14/h1-9,20-21H,(H,19,22)/b18-9+
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Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Rattus norvegicus (rat))
BDBM50283853
PNG
(CHEMBL4172849)
Show SMILES CCOc1ccc(\C=N\NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)cc1 |c:12|
Show InChI InChI=1S/C19H19N3O5S/c1-3-27-14-10-8-13(9-11-14)12-20-21-19(24)17-18(23)15-6-4-5-7-16(15)28(25,26)22(17)2/h4-12,23H,3H2,1-2H3,(H,21,24)/b20-12+
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n/an/a 320n/an/an/an/an/an/a



Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Rattus norvegicus (rat))
BDBM50283802
PNG
(CHEMBL4176805)
Show SMILES C\C(=N/NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1)c1ccc(Cl)cc1 |c:6|
Show InChI InChI=1S/C24H20ClN3O4S/c1-16(18-11-13-19(25)14-12-18)26-27-24(30)22-23(29)20-9-5-6-10-21(20)33(31,32)28(22)15-17-7-3-2-4-8-17/h2-14,29H,15H2,1H3,(H,27,30)/b26-16+
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UniChem

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n/an/a 330n/an/an/an/an/an/a



Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Rattus norvegicus (rat))
BDBM50283801
PNG
(CHEMBL475188)
Show SMILES OC1=C(NS(=O)(=O)c2ccccc12)C(=O)N\N=C\c1cccc(Cl)c1 |t:1|
Show InChI InChI=1S/C16H12ClN3O4S/c17-11-5-3-4-10(8-11)9-18-19-16(22)14-15(21)12-6-1-2-7-13(12)25(23,24)20-14/h1-9,20-21H,(H,19,22)/b18-9+
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n/an/a 350n/an/an/an/an/an/a



Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Rattus norvegicus (rat))
BDBM50283934
PNG
(CHEMBL4165825)
Show SMILES [#6]-[#7]1-[#6](-[#6](=O)-[#7]\[#7]=[#6]-2/[#6]-[#6]-[#6]-[#6]-2)=[#6](-[#8])-c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C15H17N3O4S/c1-18-13(15(20)17-16-10-6-2-3-7-10)14(19)11-8-4-5-9-12(11)23(18,21)22/h4-5,8-9,19H,2-3,6-7H2,1H3,(H,17,20)
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n/an/a 380n/an/an/an/an/an/a



Government College University

Curated by ChEMBL


Assay Description
Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30...


Eur J Med Chem 143: 1373-1386 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.036
BindingDB Entry DOI: 10.7270/Q21V5HHC
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50478376
PNG
(BB-78485 | CHEMBL261713)
Show SMILES ONC(=O)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C23H20N2O4S/c26-23(24-27)22(14-16-9-10-17-5-1-3-7-19(17)13-16)25-30(28,29)21-12-11-18-6-2-4-8-20(18)15-21/h1-13,15,22,25,27H,14H2,(H,24,26)/t22-/m1/s1
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TBA

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Inhibition of human MMP-3 by fluorometric assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
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