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Compile Data Set for Download or QSAR

Found 13 hits with Last Name = 'cognetta' and Initial = 'ab'   
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
Palmitoleoyl-protein carboxylesterase NOTUM


(Homo sapiens (Human))
BDBM50361164
PNG
(CHEMBL4174188)
Show SMILES Clc1ccc(CN2CCN3C(C2)C(=O)N(OC(=O)N2CCOc4ccccc24)C3=O)cc1
Show InChI InChI=1S/C22H21ClN4O5/c23-16-7-5-15(6-8-16)13-24-9-10-25-18(14-24)20(28)27(21(25)29)32-22(30)26-11-12-31-19-4-2-1-3-17(19)26/h1-8,18H,9-14H2
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PubMed
n/an/a 13n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rhodamine-tagged FP probe binding to NOTUM in human SW620 cells conditioned media pretreated for 30 mins followed by rhodamine-tagged F...


ACS Med Chem Lett 9: 563-568 (2018)

More data for this
Ligand-Target Pair
Palmitoleoyl-protein carboxylesterase NOTUM


(Homo sapiens (Human))
BDBM50361164
PNG
(CHEMBL4174188)
Show SMILES Clc1ccc(CN2CCN3C(C2)C(=O)N(OC(=O)N2CCOc4ccccc24)C3=O)cc1
Show InChI InChI=1S/C22H21ClN4O5/c23-16-7-5-15(6-8-16)13-24-9-10-25-18(14-24)20(28)27(21(25)29)32-22(30)26-11-12-31-19-4-2-1-3-17(19)26/h1-8,18H,9-14H2
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n/an/a 89n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of NOTUM in human SW620 cells conditioned medium assessed as preservation of Wnt3A activity pretreated for 1 hr followed by Wnt3A producin...


ACS Med Chem Lett 9: 563-568 (2018)

More data for this
Ligand-Target Pair
Androgen-induced gene 1 protein (AIG1)


(Homo sapiens (Human))
BDBM195603
PNG
(KC01)
Show SMILES CCCCCCCCCCCCCC1OC(=O)\C1=C/CCCCC(N)=O
Show InChI InChI=1S/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-19(22(25)26-20)16-13-12-15-18-21(23)24/h16,20H,2-15,17-18H2,1H3,(H2,23,24)/b19-16-
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UniChem
Article
PubMed
n/an/a 170n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
Tissue and cell proteomes (50 μL) were treated with either FP-rhodamine (1 μM) or WHP01 (2 μM) for 30 min at 37 C. The reactions were...


Nat Chem Biol 12: 367-72 (2016)


Article DOI: 10.1038/nchembio.2051
BindingDB Entry DOI: 10.7270/Q2N015CW
More data for this
Ligand-Target Pair
Palmitoleoyl-protein carboxylesterase NOTUM


(Homo sapiens (Human))
BDBM50361169
PNG
(CHEMBL4163486)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)ON1C(=O)C2CN(Cc3ccccc3Cl)CCN2C1=O
Show InChI InChI=1S/C25H28ClN5O5/c1-35-20-8-6-19(7-9-20)28-11-13-29(14-12-28)25(34)36-31-23(32)22-17-27(10-15-30(22)24(31)33)16-18-4-2-3-5-21(18)26/h2-9,22H,10-17H2,1H3
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n/an/a 200n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rhodamine-tagged FP probe binding to NOTUM in human SW620 cells conditioned media pretreated for 30 mins followed by rhodamine-tagged F...


ACS Med Chem Lett 9: 563-568 (2018)

More data for this
Ligand-Target Pair
Palmitoleoyl-protein carboxylesterase NOTUM


(Homo sapiens (Human))
BDBM50361168
PNG
(CHEMBL4160119)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)ON1C(=O)C2CN(Cc3ccc(Cl)cc3)CCN2C1=O
Show InChI InChI=1S/C25H28ClN5O5/c1-35-21-8-6-20(7-9-21)28-11-13-29(14-12-28)25(34)36-31-23(32)22-17-27(10-15-30(22)24(31)33)16-18-2-4-19(26)5-3-18/h2-9,22H,10-17H2,1H3
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UniProtKB/SwissProt

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PC cid
PC sid
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Patents

PubMed
n/an/a 290n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rhodamine-tagged FP probe binding to NOTUM in human SW620 cells conditioned media pretreated for 30 mins followed by rhodamine-tagged F...


ACS Med Chem Lett 9: 563-568 (2018)

More data for this
Ligand-Target Pair
Androgen-induced gene 1 protein (AIG1)


(Homo sapiens (Human))
BDBM195604
PNG
(JJH260)
Show SMILES CN(C)c1ccc(cc1)C(=O)N1CCN2C(C1)C(=O)N(OC(=O)N1CCC(CCc3ccc(Cl)cc3)CC1)C2=O
Show InChI InChI=1S/C29H34ClN5O5/c1-31(2)24-11-7-22(8-12-24)26(36)33-17-18-34-25(19-33)27(37)35(28(34)38)40-29(39)32-15-13-21(14-16-32)4-3-20-5-9-23(30)10-6-20/h5-12,21,25H,3-4,13-19H2,1-2H3
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 500n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
Tissue and cell proteomes (50 μL) were treated with either FP-rhodamine (1 μM) or WHP01 (2 μM) for 30 min at 37 C. The reactions were...


Nat Chem Biol 12: 367-72 (2016)


Article DOI: 10.1038/nchembio.2051
BindingDB Entry DOI: 10.7270/Q2N015CW
More data for this
Ligand-Target Pair
Palmitoleoyl-protein carboxylesterase NOTUM


(Homo sapiens (Human))
BDBM50361165
PNG
(CHEMBL4170569)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)ON1C(=O)C2CN(Cc3ccc(Br)cc3)CCN2C1=O
Show InChI InChI=1S/C25H28BrN5O5/c1-35-21-8-6-20(7-9-21)28-11-13-29(14-12-28)25(34)36-31-23(32)22-17-27(10-15-30(22)24(31)33)16-18-2-4-19(26)5-3-18/h2-9,22H,10-17H2,1H3
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PubMed
n/an/a 677n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rhodamine-tagged FP probe binding to recombinant human C-terminal FLAG-tagged NOTUM expressed in HEK293T cells pretreated for 30 mins f...


ACS Med Chem Lett 9: 563-568 (2018)

More data for this
Ligand-Target Pair
Androgen-dependent TFPI-regulating protein (ADTRP)


(Homo sapiens (Human))
BDBM195603
PNG
(KC01)
Show SMILES CCCCCCCCCCCCCC1OC(=O)\C1=C/CCCCC(N)=O
Show InChI InChI=1S/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-19(22(25)26-20)16-13-12-15-18-21(23)24/h16,20H,2-15,17-18H2,1H3,(H2,23,24)/b19-16-
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Article
PubMed
n/an/a 1.30E+3n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
Tissue and cell proteomes (50 μL) were treated with either FP-rhodamine (1 μM) or WHP01 (2 μM) for 30 min at 37 C. The reactions were...


Nat Chem Biol 12: 367-72 (2016)


Article DOI: 10.1038/nchembio.2051
BindingDB Entry DOI: 10.7270/Q2N015CW
More data for this
Ligand-Target Pair
Palmitoleoyl-protein carboxylesterase NOTUM


(Homo sapiens (Human))
BDBM50361167
PNG
(CHEMBL4159918)
Show SMILES O=C(ON1C(=O)C2CN(Cc3ccc(Oc4ccccc4)nc3)CCN2C1=O)N1CCOc2ccccc12
Show InChI InChI=1S/C27H25N5O6/c33-25-22-18-29(17-19-10-11-24(28-16-19)37-20-6-2-1-3-7-20)12-13-30(22)26(34)32(25)38-27(35)31-14-15-36-23-9-5-4-8-21(23)31/h1-11,16,22H,12-15,17-18H2
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n/an/a 1.51E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rhodamine-tagged FP probe binding to recombinant human C-terminal FLAG-tagged NOTUM expressed in HEK293T cells pretreated for 30 mins f...


ACS Med Chem Lett 9: 563-568 (2018)

More data for this
Ligand-Target Pair
Palmitoleoyl-protein carboxylesterase NOTUM


(Homo sapiens (Human))
BDBM50361166
PNG
(CHEMBL4171791)
Show SMILES Clc1ccc(cc1)C(=O)N1CCN2C(C1)C(=O)N(OC(=O)N1CCOc3ccccc13)C2=O
Show InChI InChI=1S/C22H19ClN4O6/c23-15-7-5-14(6-8-15)19(28)24-9-10-25-17(13-24)20(29)27(21(25)30)33-22(31)26-11-12-32-18-4-2-1-3-16(18)26/h1-8,17H,9-13H2
PDB

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PubMed
n/an/a>5.00E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of NOTUM in human SW620 cells conditioned medium assessed as preservation of Wnt3A activity pretreated for 1 hr followed by Wnt3A producin...


ACS Med Chem Lett 9: 563-568 (2018)

More data for this
Ligand-Target Pair
Androgen-dependent TFPI-regulating protein (ADTRP)


(Homo sapiens (Human))
BDBM195604
PNG
(JJH260)
Show SMILES CN(C)c1ccc(cc1)C(=O)N1CCN2C(C1)C(=O)N(OC(=O)N1CCC(CCc3ccc(Cl)cc3)CC1)C2=O
Show InChI InChI=1S/C29H34ClN5O5/c1-31(2)24-11-7-22(8-12-24)26(36)33-17-18-34-25(19-33)27(37)35(28(34)38)40-29(39)32-15-13-21(14-16-32)4-3-20-5-9-23(30)10-6-20/h5-12,21,25H,3-4,13-19H2,1-2H3
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PC cid
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UniChem
Article
PubMed
n/an/a 8.50E+3n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
Tissue and cell proteomes (50 μL) were treated with either FP-rhodamine (1 μM) or WHP01 (2 μM) for 30 min at 37 C. The reactions were...


Nat Chem Biol 12: 367-72 (2016)


Article DOI: 10.1038/nchembio.2051
BindingDB Entry DOI: 10.7270/Q2N015CW
More data for this
Ligand-Target Pair
Palmitoleoyl-protein carboxylesterase NOTUM


(Homo sapiens (Human))
BDBM50361163
PNG
(CHEMBL4170762)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)ON1C(=O)C2CN(Cc3cccc(Cl)c3)CCN2C1=O
Show InChI InChI=1S/C25H28ClN5O5/c1-35-21-7-5-20(6-8-21)28-10-12-29(13-11-28)25(34)36-31-23(32)22-17-27(9-14-30(22)24(31)33)16-18-3-2-4-19(26)15-18/h2-8,15,22H,9-14,16-17H2,1H3
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rhodamine-tagged FP probe binding to NOTUM in human SW620 cells conditioned media pretreated for 30 mins followed by rhodamine-tagged F...


ACS Med Chem Lett 9: 563-568 (2018)

More data for this
Ligand-Target Pair
Palmitoleoyl-protein carboxylesterase NOTUM


(Homo sapiens (Human))
BDBM50361166
PNG
(CHEMBL4171791)
Show SMILES Clc1ccc(cc1)C(=O)N1CCN2C(C1)C(=O)N(OC(=O)N1CCOc3ccccc13)C2=O
Show InChI InChI=1S/C22H19ClN4O6/c23-15-7-5-14(6-8-15)19(28)24-9-10-25-17(13-24)20(29)27(21(25)30)33-22(31)26-11-12-32-18-4-2-1-3-16(18)26/h1-8,17H,9-13H2
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Patents


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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rhodamine-tagged FP probe binding to NOTUM in human SW620 cells conditioned media pretreated for 30 mins followed by rhodamine-tagged F...


ACS Med Chem Lett 9: 563-568 (2018)

More data for this
Ligand-Target Pair