BindingDB logo
myBDB logout

BDBM768 4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one::CHEMBL16694::phenprocoumon

SMILES: CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O

InChI Key: InChIKey=DQDAYGNAKTZFIW-UHFFFAOYSA-N

Data: 3 KI  2 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 5 hits for monomerid = 768   
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
Vitamin K epoxide reductase complex subunit 1 (rVKORC1)


(Rattus norvegicus (Rat))
BDBM768
PNG
(4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one | CH...)
Show SMILES CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3
PDB

Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
PC cid
PC sid
UniChem

Similars

Article
PubMed
200n/an/an/an/an/an/an/an/a



Universit£ Claude Bernard Lyon 1

Curated by ChEMBL


Assay Description
In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 27: 1598-1601 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.017
BindingDB Entry DOI: 10.7270/Q2XP7764
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM768
PNG
(4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one | CH...)
Show SMILES CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
PC cid
PC sid
UniChem

Similars

Article
PubMed
800n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards HIV protease was determined


J Med Chem 39: 4125-30 (1996)


Article DOI: 10.1021/jm960296c
BindingDB Entry DOI: 10.7270/Q2KH0MFB
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM768
PNG
(4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one | CH...)
Show SMILES CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.00E+3n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 37: 3200-4 (1994)


Article DOI: 10.1021/jm00046a002
BindingDB Entry DOI: 10.7270/Q2KK98XK
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM768
PNG
(4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one | CH...)
Show SMILES CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3
PDB

Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.28E+5n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in Escherichia coli JM109


J Med Chem 49: 2417-30 (2006)


Article DOI: 10.1021/jm0508538
BindingDB Entry DOI: 10.7270/Q2930TZX
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM768
PNG
(4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one | CH...)
Show SMILES CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human immunodeficiency virus 1 protease in MT-4 cells


Bioorg Med Chem Lett 15: 3257-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.057
BindingDB Entry DOI: 10.7270/Q20V8C9V
More data for this
Ligand-Target Pair