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Compile Data Set for Download or QSAR

Found 586 hits with Last Name = 'bertozzi' and Initial = 'sm'   
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
Pteridine reductase 1


(Leishmania major)
BDBM50551183
PNG
(CHEMBL4747846)
Show SMILES Oc1ccc(cc1)-c1ccc(-c2cc(O)cc(O)c2)c(c1)-c1ccccc1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
5.70E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112047
BindingDB Entry DOI: 10.7270/Q2F47SSH
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50551184
PNG
(CHEMBL4797185)
Show SMILES Cn1cnc2c(N)nc(CCc3ccccc3)nc12
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1.20E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112047
BindingDB Entry DOI: 10.7270/Q2F47SSH
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50551180
PNG
(CHEMBL4760251)
Show SMILES O=C1CCCCCNCc2ccc(Cc3ccc(CNCCCCCC(=O)N(Cc4ccccc4)CCCCCCCCN1Cc1ccccc1)cc3)cc2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1.48E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112047
BindingDB Entry DOI: 10.7270/Q2F47SSH
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50551177
PNG
(CHEMBL4762279)
Show SMILES Nc1cc(NCc2ccc(cc2)-c2ccccc2)nc(N)n1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1.53E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112047
BindingDB Entry DOI: 10.7270/Q2F47SSH
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50551178
PNG
(CHEMBL4785591)
Show SMILES O=C1CCCCCNCc2ccc(cc2)-c2ccc(CNCCCCCC(=O)N(Cc3ccccc3)CCCCCCCCN1Cc1ccccc1)cc2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1.92E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112047
BindingDB Entry DOI: 10.7270/Q2F47SSH
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50551181
PNG
(CHEMBL54725)
Show SMILES COc1ccccc1CNCc1ccc(CNCCCCCCCCCCCCNCc2ccc(CNCc3ccccc3OC)cc2)cc1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
3.72E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112047
BindingDB Entry DOI: 10.7270/Q2F47SSH
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50551174
PNG
(CHEMBL158919)
Show SMILES Nc1cc(NCc2ccccc2)nc(N)n1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112047
BindingDB Entry DOI: 10.7270/Q2F47SSH
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50551179
PNG
(CHEMBL4778279)
Show SMILES O=C1CCCCCNCc2ccc(CNCCCCCC(=O)N(Cc3ccccc3)CCCCCCCCN1Cc1ccccc1)cc2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112047
BindingDB Entry DOI: 10.7270/Q2F47SSH
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50551173
PNG
(CHEMBL4753331)
Show SMILES COc1ccc(COc2cc(N)nc(N)n2)cc1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112047
BindingDB Entry DOI: 10.7270/Q2F47SSH
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50551176
PNG
(CHEMBL4748094)
Show SMILES Nc1cc(NCc2ccc(F)cc2)nc(N)n1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112047
BindingDB Entry DOI: 10.7270/Q2F47SSH
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50551182
PNG
(CHEMBL4754292)
Show SMILES [H][C@@]12CCN(CCCCCCN)[C@]1([H])c1ccccc1OC2 |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112047
BindingDB Entry DOI: 10.7270/Q2F47SSH
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50062821
PNG
(6-Benzyloxy-pyrimidine-2,4-diamine | CHEMBL121445)
Show SMILES Nc1cc(OCc2ccccc2)nc(N)n1
Show InChI InChI=1S/C11H12N4O/c12-9-6-10(15-11(13)14-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H4,12,13,14,15)
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112047
BindingDB Entry DOI: 10.7270/Q2F47SSH
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50386758
PNG
(CHEMBL2046893)
Show SMILES Fc1ccc(cc1)N(CCNCCCc1ccccc1)c1ccc(F)cc1
Show InChI InChI=1S/C23H24F2N2/c24-20-8-12-22(13-9-20)27(23-14-10-21(25)11-15-23)18-17-26-16-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-15,26H,4,7,16-18H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112047
BindingDB Entry DOI: 10.7270/Q2F47SSH
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50551175
PNG
(CHEMBL1993081)
Show SMILES Nc1nc(NCc2ccccc2)cc(NCc2ccccc2)n1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112047
BindingDB Entry DOI: 10.7270/Q2F47SSH
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50153360
PNG
(CHEMBL3774784)
Show SMILES CCCCCCNC(=O)Oc1cccc(c1)-c1ccc(cc1F)[C@H](C)C(O)=O |r|
Show InChI InChI=1S/C22H26FNO4/c1-3-4-5-6-12-24-22(27)28-18-9-7-8-17(13-18)19-11-10-16(14-20(19)23)15(2)21(25)26/h7-11,13-15H,3-6,12H2,1-2H3,(H,24,27)(H,25,26)/t15-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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CHEMBL
PC cid
PC sid
PDB
UniChem

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Article
PubMed
n/an/a 0.290n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substra...


Eur J Med Chem 109: 216-37 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.036
BindingDB Entry DOI: 10.7270/Q21C1ZRJ
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))
BDBM26739
PNG
(3-(3-carbamoylphenyl)phenyl N-cyclohexylcarbamate ...)
Show SMILES NC(=O)c1cccc(c1)-c1cccc(OC(=O)NC2CCCCC2)c1
Show InChI InChI=1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)
PDB
MMDB

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B.MOAD
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CHEMBL
MCE
PC cid
PC sid
UniChem

Patents


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Article
PubMed
n/an/a 1.70n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 mins followed by addition of substrate measured after 30 mins by liqui...


Eur J Med Chem 109: 216-37 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.036
BindingDB Entry DOI: 10.7270/Q21C1ZRJ
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))
BDBM50153356
PNG
(CHEMBL3774686)
Show SMILES CCCCCCNC(=O)Oc1cccc(c1)-c1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C22H27NO4/c1-3-4-5-6-14-23-22(26)27-20-9-7-8-19(15-20)18-12-10-17(11-13-18)16(2)21(24)25/h7-13,15-16H,3-6,14H2,1-2H3,(H,23,26)(H,24,25)
PDB
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UniChem

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Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 mins followed by addition of substrate measured after 30 mins by liqui...


Eur J Med Chem 109: 216-37 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.036
BindingDB Entry DOI: 10.7270/Q21C1ZRJ
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))
BDBM50153445
PNG
(CHEMBL3775280 | US9630914, Example 15)
Show SMILES CCCCCCNC(=O)Oc1cccc(c1)-c1ccc(cc1F)C(C)CO
Show InChI InChI=1S/C9H12N2O/c10-9(11)8-3-1-7(2-4-8)5-6-12/h1-4,12H,5-6H2,(H3,10,11)
PDB
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Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 mins followed by addition of substrate measured after 30 mins by liqui...


Eur J Med Chem 109: 216-37 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.036
BindingDB Entry DOI: 10.7270/Q21C1ZRJ
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))
BDBM50153438
PNG
(CHEMBL3774873 | US9630914, Example 14)
Show SMILES CCCCCCCCNC(=O)Oc1cccc(c1)-c1ccc(cc1F)C(C)C(O)=O
Show InChI InChI=1S/C9H12N2O2S/c1-14(12,13)6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3,(H3,10,11)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 mins followed by addition of substrate measured after 30 mins by liqui...


Eur J Med Chem 109: 216-37 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.036
BindingDB Entry DOI: 10.7270/Q21C1ZRJ
More data for this
Ligand-Target Pair
Acid ceramidase


(Homo sapiens (Human))
BDBM50511300
PNG
(CHEMBL4580541)
Show SMILES O=C(NCCCCc1ccccc1)n1c2ccncc2oc1=O
Show InChI InChI=1S/C17H17N3O3/c21-16(19-10-5-4-8-13-6-2-1-3-7-13)20-14-9-11-18-12-15(14)23-17(20)22/h1-3,6-7,9,11-12H,4-5,8,10H2,(H,19,21)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and...


J Med Chem 63: 3634-3664 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02004
BindingDB Entry DOI: 10.7270/Q20C503N
More data for this
Ligand-Target Pair
Acid ceramidase


(Homo sapiens (Human))
BDBM50556798
PNG
(CHEMBL4742096)
Show SMILES Clc1ccc(cc1)-c1coc(=O)n1C(=O)NCCCCc1ccccc1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human acid ceramidase using N-lauroyl ceramide incubated for 1 hr by LC/MS analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01561
BindingDB Entry DOI: 10.7270/Q2G73JC2
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))
BDBM50153354
PNG
(CHEMBL3775510)
Show SMILES CCCCCCNC(=O)Oc1cccc(c1)-c1ccc(cc1C(F)(F)F)C(C)C(O)=O
Show InChI InChI=1S/C23H26F3NO4/c1-3-4-5-6-12-27-22(30)31-18-9-7-8-17(13-18)19-11-10-16(15(2)21(28)29)14-20(19)23(24,25)26/h7-11,13-15H,3-6,12H2,1-2H3,(H,27,30)(H,28,29)
PDB
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UniChem

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Article
PubMed
n/an/a 5n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 mins followed by addition of substrate measured after 30 mins by liqui...


Eur J Med Chem 109: 216-37 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.036
BindingDB Entry DOI: 10.7270/Q21C1ZRJ
More data for this
Ligand-Target Pair
Acid ceramidase


(Homo sapiens (Human))
BDBM50511282
PNG
(CHEMBL4592427)
Show SMILES O=C(NCCCCc1ccccc1)n1c2cnccc2oc1=O
Show InChI InChI=1S/C17H17N3O3/c21-16(19-10-5-4-8-13-6-2-1-3-7-13)20-14-12-18-11-9-15(14)23-17(20)22/h1-3,6-7,9,11-12H,4-5,8,10H2,(H,19,21)
PDB

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antibodypedia
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UniChem
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PubMed
n/an/a 6n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and...


J Med Chem 63: 3634-3664 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02004
BindingDB Entry DOI: 10.7270/Q20C503N
More data for this
Ligand-Target Pair
N-acylethanolamine-hydrolyzing acid amidase


(Homo sapiens (Human))
BDBM50234746
PNG
(CHEMBL4093333)
Show SMILES C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1ccccc1S(C)(=O)=O |r|
Show InChI InChI=1S/C22H32N2O6S/c1-16-20(23-22(26)29-15-9-8-12-17-10-4-3-5-11-17)21(25)24(16)30-18-13-6-7-14-19(18)31(2,27)28/h6-7,13-14,16-17,20H,3-5,8-12,15H2,1-2H3,(H,23,26)/t16-,20-/m0/s1
PDB

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antibodypedia
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Article
PubMed
n/an/a 6n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate additio...


Eur J Med Chem 126: 561-575 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.039
BindingDB Entry DOI: 10.7270/Q25H7JHB
More data for this
Ligand-Target Pair
N-acylethanolamine-hydrolyzing acid amidase


(Homo sapiens (Human))
BDBM50234744
PNG
(CHEMBL4101070)
Show SMILES C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1ccc(cc1)S(C)(=O)=O |r|
Show InChI InChI=1S/C22H32N2O6S/c1-16-20(23-22(26)29-15-7-6-10-17-8-4-3-5-9-17)21(25)24(16)30-18-11-13-19(14-12-18)31(2,27)28/h11-14,16-17,20H,3-10,15H2,1-2H3,(H,23,26)/t16-,20-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate additio...


Eur J Med Chem 126: 561-575 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.039
BindingDB Entry DOI: 10.7270/Q25H7JHB
More data for this
Ligand-Target Pair
N-acylethanolamine-hydrolyzing acid amidase


(Homo sapiens (Human))
BDBM50151154
PNG
(CHEMBL3770896)
Show SMILES CCCCc1ccc(COC(=O)N[C@H]2CNC2=O)cc1 |r|
Show InChI InChI=1S/C15H20N2O3/c1-2-3-4-11-5-7-12(8-6-11)10-20-15(19)17-13-9-16-14(13)18/h5-8,13H,2-4,9-10H2,1H3,(H,16,18)(H,17,19)/t13-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Italian Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NAAA expressed in HEK293 cells after 30 mins by UPLC/MS analysis


Eur J Med Chem 111: 138-59 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.046
BindingDB Entry DOI: 10.7270/Q2GQ70MX
More data for this
Ligand-Target Pair
Acid ceramidase


(Homo sapiens (Human))
BDBM50431253
PNG
(CHEMBL2333055)
Show SMILES CCCCCCNC(=O)n1cc(F)c(=O)n(C(=O)OCC(C)C)c1=O
Show InChI InChI=1S/C16H24FN3O5/c1-4-5-6-7-8-18-14(22)19-9-12(17)13(21)20(15(19)23)16(24)25-10-11(2)3/h9,11H,4-8,10H2,1-3H3,(H,18,22)
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n/an/a 7.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human acid ceramidase


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01561
BindingDB Entry DOI: 10.7270/Q2G73JC2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50153352
PNG
(CHEMBL3774941)
Show SMILES CCCCCCNC(=O)Oc1cccc(c1)-c1ccc(cc1Cl)C(C)C(O)=O
Show InChI InChI=1S/C22H26ClNO4/c1-3-4-5-6-12-24-22(27)28-18-9-7-8-17(13-18)19-11-10-16(14-20(19)23)15(2)21(25)26/h7-11,13-15H,3-6,12H2,1-2H3,(H,24,27)(H,25,26)
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n/an/a 9n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substra...


Eur J Med Chem 109: 216-37 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.036
BindingDB Entry DOI: 10.7270/Q21C1ZRJ
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))
BDBM50153357
PNG
(CHEMBL3775430)
Show SMILES CCCCCCNC(=O)Oc1cccc(c1)-c1ccc(cc1[N+]([O-])=O)C(C)C(O)=O
Show InChI InChI=1S/C22H26N2O6/c1-3-4-5-6-12-23-22(27)30-18-9-7-8-17(13-18)19-11-10-16(15(2)21(25)26)14-20(19)24(28)29/h7-11,13-15H,3-6,12H2,1-2H3,(H,23,27)(H,25,26)
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n/an/a 9n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 mins followed by addition of substrate measured after 30 mins by liqui...


Eur J Med Chem 109: 216-37 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.036
BindingDB Entry DOI: 10.7270/Q21C1ZRJ
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))
BDBM50153360
PNG
(CHEMBL3774784)
Show SMILES CCCCCCNC(=O)Oc1cccc(c1)-c1ccc(cc1F)[C@H](C)C(O)=O |r|
Show InChI InChI=1S/C22H26FNO4/c1-3-4-5-6-12-24-22(27)28-18-9-7-8-17(13-18)19-11-10-16(14-20(19)23)15(2)21(25)26/h7-11,13-15H,3-6,12H2,1-2H3,(H,24,27)(H,25,26)/t15-/m0/s1
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n/an/a 9.40n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 mins followed by addition of substrate measured after 30 mins by liqui...


Eur J Med Chem 109: 216-37 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.036
BindingDB Entry DOI: 10.7270/Q21C1ZRJ
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))
BDBM50153359
PNG
(CHEMBL3774706)
Show SMILES CCCCCCNC(=O)Oc1cccc(c1)-c1ccc(cc1F)[C@@H](C)C(O)=O |r|
Show InChI InChI=1S/C22H26FNO4/c1-3-4-5-6-12-24-22(27)28-18-9-7-8-17(13-18)19-11-10-16(14-20(19)23)15(2)21(25)26/h7-11,13-15H,3-6,12H2,1-2H3,(H,24,27)(H,25,26)/t15-/m1/s1
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n/an/a 9.90n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 mins followed by addition of substrate measured after 30 mins by liqui...


Eur J Med Chem 109: 216-37 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.036
BindingDB Entry DOI: 10.7270/Q21C1ZRJ
More data for this
Ligand-Target Pair
N-acylethanolamine-hydrolyzing acid amidase


(Homo sapiens (Human))
BDBM50234745
PNG
(CHEMBL4065712)
Show SMILES C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1cccc(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C22H32N2O6S/c1-16-20(23-22(26)29-14-7-6-11-17-9-4-3-5-10-17)21(25)24(16)30-18-12-8-13-19(15-18)31(2,27)28/h8,12-13,15-17,20H,3-7,9-11,14H2,1-2H3,(H,23,26)/t16-,20-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate additio...


Eur J Med Chem 126: 561-575 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.039
BindingDB Entry DOI: 10.7270/Q25H7JHB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50153354
PNG
(CHEMBL3775510)
Show SMILES CCCCCCNC(=O)Oc1cccc(c1)-c1ccc(cc1C(F)(F)F)C(C)C(O)=O
Show InChI InChI=1S/C23H26F3NO4/c1-3-4-5-6-12-27-22(30)31-18-9-7-8-17(13-18)19-11-10-16(15(2)21(28)29)14-20(19)23(24,25)26/h7-11,13-15H,3-6,12H2,1-2H3,(H,27,30)(H,28,29)
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n/an/a 10n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substra...


Eur J Med Chem 109: 216-37 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.036
BindingDB Entry DOI: 10.7270/Q21C1ZRJ
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))
BDBM50153353
PNG
(CHEMBL3774833)
Show SMILES CCCCCCNC(=O)Oc1cccc(c1)-c1ccc(cc1C)C(C)C(O)=O
Show InChI InChI=1S/C23H29NO4/c1-4-5-6-7-13-24-23(27)28-20-10-8-9-19(15-20)21-12-11-18(14-16(21)2)17(3)22(25)26/h8-12,14-15,17H,4-7,13H2,1-3H3,(H,24,27)(H,25,26)
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n/an/a 10n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 mins followed by addition of substrate measured after 30 mins by liqui...


Eur J Med Chem 109: 216-37 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.036
BindingDB Entry DOI: 10.7270/Q21C1ZRJ
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))
BDBM50153379
PNG
(CHEMBL3775979 | US9630914, Example 13)
Show SMILES CCCCCCCNC(=O)Oc1cccc(c1)-c1ccc(cc1F)C(C)C(O)=O
Show InChI InChI=1S/C23H28FNO4/c1-3-4-5-6-7-13-25-23(28)29-19-10-8-9-18(14-19)20-12-11-17(15-21(20)24)16(2)22(26)27/h8-12,14-16H,3-7,13H2,1-2H3,(H,25,28)(H,26,27)
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n/an/a 11n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 mins followed by addition of substrate measured after 30 mins by liqui...


Eur J Med Chem 109: 216-37 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.036
BindingDB Entry DOI: 10.7270/Q21C1ZRJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50153353
PNG
(CHEMBL3774833)
Show SMILES CCCCCCNC(=O)Oc1cccc(c1)-c1ccc(cc1C)C(C)C(O)=O
Show InChI InChI=1S/C23H29NO4/c1-4-5-6-7-13-24-23(27)28-20-10-8-9-19(15-20)21-12-11-18(14-16(21)2)17(3)22(25)26/h8-12,14-15,17H,4-7,13H2,1-3H3,(H,24,27)(H,25,26)
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n/an/a 11n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substra...


Eur J Med Chem 109: 216-37 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.036
BindingDB Entry DOI: 10.7270/Q21C1ZRJ
More data for this
Ligand-Target Pair
N-acylethanolamine-hydrolyzing acid amidase


(Homo sapiens (Human))
BDBM50151242
PNG
(CHEMBL3770525)
Show SMILES O=C(N[C@H]1CNC1=O)OCc1ccc(cc1)C1CCCCC1 |r|
Show InChI InChI=1S/C17H22N2O3/c20-16-15(10-18-16)19-17(21)22-11-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h6-9,13,15H,1-5,10-11H2,(H,18,20)(H,19,21)/t15-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Italian Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NAAA expressed in HEK293 cells after 30 mins by UPLC/MS analysis


Eur J Med Chem 111: 138-59 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.046
BindingDB Entry DOI: 10.7270/Q2GQ70MX
More data for this
Ligand-Target Pair
Acid ceramidase


(Rattus norvegicus (Rat))
BDBM50431271
PNG
(CHEMBL2333033 | US9428465, 4)
Show SMILES CCCCCCNC(=O)n1cc(c(=O)[nH]c1=O)C(F)(F)F
Show InChI InChI=1S/C12H16F3N3O3/c1-2-3-4-5-6-16-10(20)18-7-8(12(13,14)15)9(19)17-11(18)21/h7H,2-6H2,1H3,(H,16,20)(H,17,19,21)
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n/an/a 12n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of rat acid ceramidase


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01561
BindingDB Entry DOI: 10.7270/Q2G73JC2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50153378
PNG
(CHEMBL3775041 | US9630914, Compound 12)
Show SMILES CCCCCCNC(=O)Oc1cccc(c1)-c1ccc(cc1F)C(C)C(O)=O
Show InChI InChI=1S/C22H26FNO4/c1-3-4-5-6-12-24-22(27)28-18-9-7-8-17(13-18)19-11-10-16(14-20(19)23)15(2)21(25)26/h7-11,13-15H,3-6,12H2,1-2H3,(H,24,27)(H,25,26)
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n/an/a 12n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substra...


Eur J Med Chem 109: 216-37 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.036
BindingDB Entry DOI: 10.7270/Q21C1ZRJ
More data for this
Ligand-Target Pair
Acid ceramidase


(Homo sapiens (Human))
BDBM50556790
PNG
(CHEMBL4777626)
Show SMILES CCCCCCNC(=O)n1cc(Cl)c(=O)n(C(=O)OCC(C)C)c1=O
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n/an/a 13n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human acid ceramidase


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01561
BindingDB Entry DOI: 10.7270/Q2G73JC2
More data for this
Ligand-Target Pair
Acid ceramidase


(Homo sapiens (Human))
BDBM50556791
PNG
(CHEMBL4754069)
Show SMILES CCCCCCNC(=O)n1nc(C)cc1C(F)(F)F
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n/an/a 14n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human acid ceramidase


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01561
BindingDB Entry DOI: 10.7270/Q2G73JC2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50153441
PNG
(CHEMBL3775653)
Show SMILES CCCCCCNC(=O)Nc1cccc(c1)-c1ccc(cc1F)C(C)C(O)=O
Show InChI InChI=1S/C8H11N3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H3,10,11)
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n/an/a 14n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substra...


Eur J Med Chem 109: 216-37 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.036
BindingDB Entry DOI: 10.7270/Q21C1ZRJ
More data for this
Ligand-Target Pair
Acid ceramidase


(Rattus norvegicus (Rat))
BDBM50431253
PNG
(CHEMBL2333055)
Show SMILES CCCCCCNC(=O)n1cc(F)c(=O)n(C(=O)OCC(C)C)c1=O
Show InChI InChI=1S/C16H24FN3O5/c1-4-5-6-7-8-18-14(22)19-9-12(17)13(21)20(15(19)23)16(24)25-10-11(2)3/h9,11H,4-8,10H2,1-3H3,(H,18,22)
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n/an/a 16n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of rat acid ceramidase


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01561
BindingDB Entry DOI: 10.7270/Q2G73JC2
More data for this
Ligand-Target Pair
N-acylethanolamine-hydrolyzing acid amidase


(Homo sapiens (Human))
BDBM50577403
PNG
(CHEMBL4878464)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)Oc1ccc(COCC)cc1)N2S(=O)(=O)c1c(C)n[nH]c1C |r,TLB:9:7:20:2.3|
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n/an/a 16n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate ad...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00575
BindingDB Entry DOI: 10.7270/Q2P272ZJ
More data for this
Ligand-Target Pair
N-acylethanolamine-hydrolyzing acid amidase


(Homo sapiens (Human))
BDBM50234749
PNG
(CHEMBL4100949)
Show SMILES CON1C[C@H](NC(=O)OCCCCC2CCCCC2)C1=O |r|
Show InChI InChI=1S/C15H26N2O4/c1-20-17-11-13(14(17)18)16-15(19)21-10-6-5-9-12-7-3-2-4-8-12/h12-13H,2-11H2,1H3,(H,16,19)/t13-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate additio...


Eur J Med Chem 126: 561-575 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.039
BindingDB Entry DOI: 10.7270/Q25H7JHB
More data for this
Ligand-Target Pair
N-acylethanolamine-hydrolyzing acid amidase


(Homo sapiens (Human))
BDBM50234741
PNG
(CHEMBL4084145)
Show SMILES C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1ccc(cc1)[N+]([O-])=O |r|
Show InChI InChI=1S/C21H29N3O6/c1-15-19(20(25)23(15)30-18-12-10-17(11-13-18)24(27)28)22-21(26)29-14-6-5-9-16-7-3-2-4-8-16/h10-13,15-16,19H,2-9,14H2,1H3,(H,22,26)/t15-,19-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate additio...


Eur J Med Chem 126: 561-575 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.039
BindingDB Entry DOI: 10.7270/Q25H7JHB
More data for this
Ligand-Target Pair
N-acylethanolamine-hydrolyzing acid amidase


(Homo sapiens (Human))
BDBM50234742
PNG
(CHEMBL4096232)
Show SMILES COC(=O)c1ccc(ON2[C@@H](C)[C@H](NC(=O)OCCCCC3CCCCC3)C2=O)cc1 |r|
Show InChI InChI=1S/C23H32N2O6/c1-16-20(24-23(28)30-15-7-6-10-17-8-4-3-5-9-17)21(26)25(16)31-19-13-11-18(12-14-19)22(27)29-2/h11-14,16-17,20H,3-10,15H2,1-2H3,(H,24,28)/t16-,20-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate additio...


Eur J Med Chem 126: 561-575 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.039
BindingDB Entry DOI: 10.7270/Q25H7JHB
More data for this
Ligand-Target Pair
N-acylethanolamine-hydrolyzing acid amidase


(Homo sapiens (Human))
BDBM50577404
PNG
(CHEMBL4864438)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)Oc1cnc(CCCC)cn1)N2S(=O)(=O)c1c(C)n[nH]c1C |r,TLB:9:7:20:2.3|
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TBA

Assay Description
Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate ad...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00575
BindingDB Entry DOI: 10.7270/Q2P272ZJ
More data for this
Ligand-Target Pair
Acid ceramidase


(Homo sapiens (Human))
BDBM50556813
PNG
(CHEMBL4777275)
Show SMILES O=C(NCCCCc1ccccc1)n1cc(oc1=O)-c1ccncc1
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TBA

Assay Description
Inhibition of human acid ceramidase using N-lauroyl ceramide incubated for 1 hr by LC/MS analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01561
BindingDB Entry DOI: 10.7270/Q2G73JC2
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))
BDBM50153366
PNG
(CHEMBL3774467 | US9630914, Example 5)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1cccc(OC(=O)NCCC2CCCCC2)c1
Show InChI InChI=1S/C24H28FNO4/c1-16(23(27)28)18-10-11-21(22(25)15-18)19-8-5-9-20(14-19)30-24(29)26-13-12-17-6-3-2-4-7-17/h5,8-11,14-17H,2-4,6-7,12-13H2,1H3,(H,26,29)(H,27,28)
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n/an/a 18n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 mins followed by addition of substrate measured after 30 mins by liqui...


Eur J Med Chem 109: 216-37 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.036
BindingDB Entry DOI: 10.7270/Q21C1ZRJ
More data for this
Ligand-Target Pair
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