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Compile Data Set for Download or QSAR

Found 8 hits of affinity data for UniProtKB/TrEMBL: P31327   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbamoyl-phosphate synthase [ammonia], mitochondrial


(Homo sapiens)
BDBM50542023
PNG
(CHEMBL4649653)
Show SMILES COc1ccc(C(=O)N2[C@H](C)CN(C[C@H]2C)C(=O)c2ccc3cc[nH]c3c2)c(F)c1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 66n/an/an/an/an/an/a



H3 Biomedicine Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level prei...


ACS Med Chem Lett 11: 1305-1309 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00145
More data for this
Ligand-Target Pair
Carbamoyl-phosphate synthase [ammonia], mitochondrial


(Homo sapiens)
BDBM50542011
PNG
(CHEMBL4649844)
Show SMILES CCOc1ccc(C(=O)N2C[C@@H](C)N([C@H](C)C2)C(=O)c2ccc(OC)cc2F)c(F)c1
Show InChI InChI=1S/C23H26F2N2O4/c1-5-31-17-7-9-18(21(25)11-17)22(28)26-12-14(2)27(15(3)13-26)23(29)19-8-6-16(30-4)10-20(19)24/h6-11,14-15H,5,12-13H2,1-4H3/t14-,15-/m1/s1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 130n/an/an/an/an/an/a



H3 Biomedicine Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level prei...


ACS Med Chem Lett 11: 1305-1309 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00145
More data for this
Ligand-Target Pair
Carbamoyl-phosphate synthase [ammonia], mitochondrial


(Homo sapiens)
BDBM50542024
PNG
(CHEMBL4638888)
Show SMILES COc1ccc(C(=O)N2[C@H](C)CN(C[C@H]2C)C(=O)c2ccc3cc(C)[nH]c3c2)c(F)c1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 170n/an/an/an/an/an/a



H3 Biomedicine Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level prei...


ACS Med Chem Lett 11: 1305-1309 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00145
More data for this
Ligand-Target Pair
Carbamoyl-phosphate synthase [ammonia], mitochondrial


(Homo sapiens)
BDBM50542023
PNG
(CHEMBL4649653)
Show SMILES COc1ccc(C(=O)N2[C@H](C)CN(C[C@H]2C)C(=O)c2ccc3cc[nH]c3c2)c(F)c1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 240n/an/an/an/an/an/a



H3 Biomedicine Inc.

Curated by ChEMBL


Assay Description
Inhibition of CPS1 in human pooled hepatocytes assessed as reduction in urea production measured after 16 hrs in presence of NH4Cl by tecan-plate rea...


ACS Med Chem Lett 11: 1305-1309 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00145
More data for this
Ligand-Target Pair
Carbamoyl-phosphate synthase [ammonia], mitochondrial


(Homo sapiens)
BDBM50542010
PNG
(CHEMBL4636473)
Show SMILES COc1ccc(C(=O)N2C[C@@H](C)N([C@H](C)C2)C(=O)c2ccc(OC)cc2F)c(F)c1
Show InChI InChI=1S/C22H24F2N2O4/c1-13-11-25(21(27)17-7-5-15(29-3)9-19(17)23)12-14(2)26(13)22(28)18-8-6-16(30-4)10-20(18)24/h5-10,13-14H,11-12H2,1-4H3/t13-,14-/m1/s1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 360n/an/an/an/an/an/a



H3 Biomedicine Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level prei...


ACS Med Chem Lett 11: 1305-1309 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00145
More data for this
Ligand-Target Pair
Carbamoyl-phosphate synthase [ammonia], mitochondrial


(Homo sapiens)
BDBM50542019
PNG
(CHEMBL4634845)
Show SMILES COc1ccc(C(=O)N2C[C@@H](C)N([C@H](C)C2)C(=O)c2ccc(C)cc2F)c(F)c1
Show InChI InChI=1S/C22H24F2N2O3/c1-13-5-7-18(19(23)9-13)22(28)26-14(2)11-25(12-15(26)3)21(27)17-8-6-16(29-4)10-20(17)24/h5-10,14-15H,11-12H2,1-4H3/t14-,15-/m1/s1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 360n/an/an/an/an/an/a



H3 Biomedicine Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level prei...


ACS Med Chem Lett 11: 1305-1309 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00145
More data for this
Ligand-Target Pair
Carbamoyl-phosphate synthase [ammonia], mitochondrial


(Homo sapiens)
BDBM50542017
PNG
(CHEMBL4644019)
Show SMILES CCOc1ccc(C(=O)N2[C@H](C)CN(C[C@H]2C)C(=O)c2ccc(OC)cc2F)c(F)c1
Show InChI InChI=1S/C23H26F2N2O4/c1-5-31-17-7-9-19(21(25)11-17)23(29)27-14(2)12-26(13-15(27)3)22(28)18-8-6-16(30-4)10-20(18)24/h6-11,14-15H,5,12-13H2,1-4H3/t14-,15-/m1/s1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 380n/an/an/an/an/an/a



H3 Biomedicine Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level prei...


ACS Med Chem Lett 11: 1305-1309 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00145
More data for this
Ligand-Target Pair
Carbamoyl-phosphate synthase [ammonia], mitochondrial


(Homo sapiens)
BDBM50542016
PNG
(CHEMBL4634332)
Show SMILES COc1ccc(C(=O)N2[C@H](C)CN(C[C@H]2C)C(=O)c2ccc(OC)c(F)c2)c(F)c1
Show InChI InChI=1S/C22H24F2N2O4/c1-13-11-25(21(27)15-5-8-20(30-4)19(24)9-15)12-14(2)26(13)22(28)17-7-6-16(29-3)10-18(17)23/h5-10,13-14H,11-12H2,1-4H3/t13-,14-/m1/s1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 540n/an/an/an/an/an/a



H3 Biomedicine Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level prei...


ACS Med Chem Lett 11: 1305-1309 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00145
More data for this
Ligand-Target Pair