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BDBM205419 US9243020, 1::US9815861, Example 1

SMILES: CCNC1=N[C@H]2[C@H](O[C@H](C)[C@@H](O)[C@@H]2O)S1

InChI Key: InChIKey=NVPHCPSHUAUQSI-FMDGEEDCSA-N

Data: 3 KI  6 IC50  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 205419   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM205419
PNG
(US9243020, 1 | US9815861, Example 1)
Show SMILES CCNC1=N[C@H]2[C@H](O[C@H](C)[C@@H](O)[C@@H]2O)S1 |r,t:3|
Show InChI InChI=1S/C9H16N2O3S/c1-3-10-9-11-5-7(13)6(12)4(2)14-8(5)15-9/h4-8,12-13H,3H2,1-2H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 69n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human OGA

J Med Chem 62: 10062-10097 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01090
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM205419
PNG
(US9243020, 1 | US9815861, Example 1)
Show SMILES CCNC1=N[C@H]2[C@H](O[C@H](C)[C@@H](O)[C@@H]2O)S1 |r,t:3|
Show InChI InChI=1S/C9H16N2O3S/c1-3-10-9-11-5-7(13)6(12)4(2)14-8(5)15-9/h4-8,12-13H,3H2,1-2H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
 70n/an/an/an/an/an/an/an/a



Alectos Therapeutics, Inc.; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions were carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acet...

US Patent US9815861 (2017)


BindingDB Entry DOI: 10.7270/Q2R78HJ8
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM205419
PNG
(US9243020, 1 | US9815861, Example 1)
Show SMILES CCNC1=N[C@H]2[C@H](O[C@H](C)[C@@H](O)[C@@H]2O)S1 |r,t:3|
Show InChI InChI=1S/C9H16N2O3S/c1-3-10-9-11-5-7(13)6(12)4(2)14-8(5)15-9/h4-8,12-13H,3H2,1-2H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
 70 -9.75n/an/an/an/an/a7.025



Alectos Therapeutics Inc.; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions were carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acet...

US Patent US9243020 (2016)


BindingDB Entry DOI: 10.7270/Q2542MD4
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))		BDBM205419
PNG
(US9243020, 1 | US9815861, Example 1)
Show SMILES CCNC1=N[C@H]2[C@H](O[C@H](C)[C@@H](O)[C@@H]2O)S1 |r,t:3|
Show InChI InChI=1S/C9H16N2O3S/c1-3-10-9-11-5-7(13)6(12)4(2)14-8(5)15-9/h4-8,12-13H,3H2,1-2H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of Cav1.2 (unknown origin)

J Med Chem 62: 10062-10097 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01090
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM205419
PNG
(US9243020, 1 | US9815861, Example 1)
Show SMILES CCNC1=N[C@H]2[C@H](O[C@H](C)[C@@H](O)[C@@H]2O)S1 |r,t:3|
Show InChI InChI=1S/C9H16N2O3S/c1-3-10-9-11-5-7(13)6(12)4(2)14-8(5)15-9/h4-8,12-13H,3H2,1-2H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

J Med Chem 62: 10062-10097 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01090
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM205419
PNG
(US9243020, 1 | US9815861, Example 1)
Show SMILES CCNC1=N[C@H]2[C@H](O[C@H](C)[C@@H](O)[C@@H]2O)S1 |r,t:3|
Show InChI InChI=1S/C9H16N2O3S/c1-3-10-9-11-5-7(13)6(12)4(2)14-8(5)15-9/h4-8,12-13H,3H2,1-2H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

J Med Chem 62: 10062-10097 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01090
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM205419
PNG
(US9243020, 1 | US9815861, Example 1)
Show SMILES CCNC1=N[C@H]2[C@H](O[C@H](C)[C@@H](O)[C@@H]2O)S1 |r,t:3|
Show InChI InChI=1S/C9H16N2O3S/c1-3-10-9-11-5-7(13)6(12)4(2)14-8(5)15-9/h4-8,12-13H,3H2,1-2H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 62: 10062-10097 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01090
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GSC2


(Saccharomyces cerevisiae)		BDBM205419
PNG
(US9243020, 1 | US9815861, Example 1)
Show SMILES CCNC1=N[C@H]2[C@H](O[C@H](C)[C@@H](O)[C@@H]2O)S1 |r,t:3|
Show InChI InChI=1S/C9H16N2O3S/c1-3-10-9-11-5-7(13)6(12)4(2)14-8(5)15-9/h4-8,12-13H,3H2,1-2H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Displacement of MK-0499 from human ERG

J Med Chem 62: 10062-10097 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01090
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM205419
PNG
(US9243020, 1 | US9815861, Example 1)
Show SMILES CCNC1=N[C@H]2[C@H](O[C@H](C)[C@@H](O)[C@@H]2O)S1 |r,t:3|
Show InChI InChI=1S/C9H16N2O3S/c1-3-10-9-11-5-7(13)6(12)4(2)14-8(5)15-9/h4-8,12-13H,3H2,1-2H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a>3.00E+4n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Activation of PXR (unknown origin) assessed as CYP3A4 induction

J Med Chem 62: 10062-10097 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01090
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))		BDBM205419
PNG
(US9243020, 1 | US9815861, Example 1)
Show SMILES CCNC1=N[C@H]2[C@H](O[C@H](C)[C@@H](O)[C@@H]2O)S1 |r,t:3|
Show InChI InChI=1S/C9H16N2O3S/c1-3-10-9-11-5-7(13)6(12)4(2)14-8(5)15-9/h4-8,12-13H,3H2,1-2H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of Nav1.5 (unknown origin)

J Med Chem 62: 10062-10097 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01090
More data for this
Ligand-Target Pair