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BDBM50202639 CHEMBL3983716

SMILES: CC1(COC1)OC(=O)N1CCC2(CC2CNC(=O)N2Cc3ccncc3C2)CC1

InChI Key: InChIKey=QFORHKAMQGBXQZ-UHFFFAOYSA-N

Data: 6 IC50

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 6 hits for monomerid = 50202639   
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
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50202639
PNG
(CHEMBL3983716)
Show SMILES CC1(COC1)OC(=O)N1CCC2(CC2CNC(=O)N2Cc3ccncc3C2)CC1
Show InChI InChI=1S/C21H28N4O4/c1-20(13-28-14-20)29-19(27)24-6-3-21(4-7-24)8-17(21)10-23-18(26)25-11-15-2-5-22-9-16(15)12-25/h2,5,9,17H,3-4,6-8,10-14H2,1H3,(H,23,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Reversible inhibition of CYP2C9 in human liver microsomes using (S)-warfarin as substrate in presence of NADPH by LC-MS/MS analysis


J Med Chem 59: 8345-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00697
BindingDB Entry DOI: 10.7270/Q2KW5J0C
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50202639
PNG
(CHEMBL3983716)
Show SMILES CC1(COC1)OC(=O)N1CCC2(CC2CNC(=O)N2Cc3ccncc3C2)CC1
Show InChI InChI=1S/C21H28N4O4/c1-20(13-28-14-20)29-19(27)24-6-3-21(4-7-24)8-17(21)10-23-18(26)25-11-15-2-5-22-9-16(15)12-25/h2,5,9,17H,3-4,6-8,10-14H2,1H3,(H,23,26)
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n/an/a 1n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability after 72 hrs by SRB assay


J Med Chem 59: 8345-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00697
BindingDB Entry DOI: 10.7270/Q2KW5J0C
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50202639
PNG
(CHEMBL3983716)
Show SMILES CC1(COC1)OC(=O)N1CCC2(CC2CNC(=O)N2Cc3ccncc3C2)CC1
Show InChI InChI=1S/C21H28N4O4/c1-20(13-28-14-20)29-19(27)24-6-3-21(4-7-24)8-17(21)10-23-18(26)25-11-15-2-5-22-9-16(15)12-25/h2,5,9,17H,3-4,6-8,10-14H2,1H3,(H,23,26)
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n/an/a 12n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta (DE3) cells using nicotinamide as substrate incuba...


J Med Chem 59: 8345-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00697
BindingDB Entry DOI: 10.7270/Q2KW5J0C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50202639
PNG
(CHEMBL3983716)
Show SMILES CC1(COC1)OC(=O)N1CCC2(CC2CNC(=O)N2Cc3ccncc3C2)CC1
Show InChI InChI=1S/C21H28N4O4/c1-20(13-28-14-20)29-19(27)24-6-3-21(4-7-24)8-17(21)10-23-18(26)25-11-15-2-5-22-9-16(15)12-25/h2,5,9,17H,3-4,6-8,10-14H2,1H3,(H,23,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Reversible inhibition of CYP2C9 in human liver microsomes using (S)-warfarin as substrate in presence of NADPH by LC-MS/MS analysis


J Med Chem 59: 8345-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00697
BindingDB Entry DOI: 10.7270/Q2KW5J0C
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50202639
PNG
(CHEMBL3983716)
Show SMILES CC1(COC1)OC(=O)N1CCC2(CC2CNC(=O)N2Cc3ccncc3C2)CC1
Show InChI InChI=1S/C21H28N4O4/c1-20(13-28-14-20)29-19(27)24-6-3-21(4-7-24)8-17(21)10-23-18(26)25-11-15-2-5-22-9-16(15)12-25/h2,5,9,17H,3-4,6-8,10-14H2,1H3,(H,23,26)
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Article
PubMed
n/an/a 17n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta (DE3) cells using nicotinamide as substrate incuba...


J Med Chem 59: 8345-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00697
BindingDB Entry DOI: 10.7270/Q2KW5J0C
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50202639
PNG
(CHEMBL3983716)
Show SMILES CC1(COC1)OC(=O)N1CCC2(CC2CNC(=O)N2Cc3ccncc3C2)CC1
Show InChI InChI=1S/C21H28N4O4/c1-20(13-28-14-20)29-19(27)24-6-3-21(4-7-24)8-17(21)10-23-18(26)25-11-15-2-5-22-9-16(15)12-25/h2,5,9,17H,3-4,6-8,10-14H2,1H3,(H,23,26)
PDB
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UniChem

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Article
PubMed
n/an/a 2.20n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability after 72 hrs by SRB assay


J Med Chem 59: 8345-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00697
BindingDB Entry DOI: 10.7270/Q2KW5J0C
More data for this
Ligand-Target Pair