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BDBM50354475 CHEMBL1738699

SMILES: Cc1cc(ccc1-n1c(CCC(O)=O)ccc1-c1ccc(cc1)-n1ccnc1)C(N)=O

InChI Key: InChIKey=YVPGZQLRPAGKLA-UHFFFAOYSA-N

Data: 3 IC50

PDB links: 1 PDB ID matches this monomer.

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 3 hits for monomerid = 50354475   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50354475
PNG
(CHEMBL1738699)
Show SMILES Cc1cc(ccc1-n1c(CCC(O)=O)ccc1-c1ccc(cc1)-n1ccnc1)C(N)=O
Show InChI InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)
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n/an/a 770n/an/an/an/an/an/a



N30 Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 21: 5849-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.103
BindingDB Entry DOI: 10.7270/Q2F76CZF
More data for this
Ligand-Target Pair
S-nitrosoglutathione reductase (GSNOR)


(Homo sapiens (Human))
BDBM50354475
PNG
(CHEMBL1738699)
Show SMILES Cc1cc(ccc1-n1c(CCC(O)=O)ccc1-c1ccc(cc1)-n1ccnc1)C(N)=O
Show InChI InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)
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n/an/a 20n/an/an/an/an/an/a



Glenmark Pharmaceuticals Limited

Curated by ChEMBL


Assay Description
Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis


Bioorg Med Chem Lett 28: 3766-3773 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.012
BindingDB Entry DOI: 10.7270/Q21G0PZK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50354475
PNG
(CHEMBL1738699)
Show SMILES Cc1cc(ccc1-n1c(CCC(O)=O)ccc1-c1ccc(cc1)-n1ccnc1)C(N)=O
Show InChI InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)
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n/an/a 770n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


ACS Med Chem Lett 2: 402-406 (2011)


Article DOI: 10.1021/ml200045s
BindingDB Entry DOI: 10.7270/Q2RN38BX
More data for this
Ligand-Target Pair