BindingDB logo
myBDB logout

BDBM330048 (2R,5S,13aR)-8-hydroxy-7,9-dioxo-N-(2,4,6-trifluorobenzyl)-2,3,4,5,7,9,13,13a-octahydro-2,5-methanopyrido[1′,2′:4,5]pyrazino[2, 1-b][1,3]oxazepine-10-carboxamide::Bicte-gravir::US10689399, Compound 42::US9663528, 42

SMILES: Oc1c2C(=O)N3[C@H]4CC[C@H](C4)O[C@@H]3Cn2cc(C(=O)NCc2c(F)cc(F)cc2F)c1=O

InChI Key: InChIKey=SOLUWJRYJLAZCX-LYOVBCGYSA-N

Data: 1 KI  3 IC50

PDB links: 4 PDB IDs match this monomer.

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 330048   
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
Replicase polyprotein 1ab


(2019-nCoV)
BDBM330048
PNG
((2R,5S,13aR)-8-hydroxy-7,9-dioxo-N-(2,4,6-trifluor...)
Show SMILES Oc1c2C(=O)N3[C@H]4CC[C@H](C4)O[C@@H]3Cn2cc(C(=O)NCc2c(F)cc(F)cc2F)c1=O
Show InChI InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)/t10-,11+,16+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
Purchase

PC cid
PC sid
PDB
UniChem
PubMed
3.02E+5n/an/an/an/an/an/an/an/a



Michigan State University



Assay Description
This is a review article. Please point to the original journal.


J Med Chem 64: 16922-16955 (2021)

More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM330048
PNG
((2R,5S,13aR)-8-hydroxy-7,9-dioxo-N-(2,4,6-trifluor...)
Show SMILES Oc1c2C(=O)N3[C@H]4CC[C@H](C4)O[C@@H]3Cn2cc(C(=O)NCc2c(F)cc(F)cc2F)c1=O
Show InChI InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)/t10-,11+,16+/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
Purchase

PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 7.5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HIV integrase strand transfer activity


Bioorg Med Chem 27: 3836-3845 (2019)


Article DOI: 10.1016/j.bmc.2019.07.011
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Solute carrier family 22 member 2


(Homo sapiens (Human))
BDBM330048
PNG
((2R,5S,13aR)-8-hydroxy-7,9-dioxo-N-(2,4,6-trifluor...)
Show SMILES Oc1c2C(=O)N3[C@H]4CC[C@H](C4)O[C@@H]3Cn2cc(C(=O)NCc2c(F)cc(F)cc2F)c1=O
Show InChI InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)/t10-,11+,16+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

PC cid
PC sid
PDB
UniChem
US Patent
n/an/a 487n/an/an/an/an/an/a



Gilead Sciences Inc

US Patent


Assay Description
The dose dependent inhibition of OCT2 mediated uptake of a model substrate 14C-Tetraethylammonium (TEA) by test compounds was studied in wild-type an...


US Patent US9663528 (2017)


BindingDB Entry DOI: 10.7270/Q24F1SVF
More data for this
Ligand-Target Pair
POU domain, class 2, transcription factor 2


(Homo sapiens (Human))
BDBM330048
PNG
((2R,5S,13aR)-8-hydroxy-7,9-dioxo-N-(2,4,6-trifluor...)
Show SMILES Oc1c2C(=O)N3[C@H]4CC[C@H](C4)O[C@@H]3Cn2cc(C(=O)NCc2c(F)cc(F)cc2F)c1=O
Show InChI InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)/t10-,11+,16+/m0/s1
PDB

Reactome pathway

UniProtKB/SwissProt

GoogleScholar
Purchase

PC cid
PC sid
PDB
UniChem
US Patent
n/an/a 487n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
The dose dependent inhibition of OCT2 mediated uptake of a model substrate 14C-Tetraethylammonium (TEA) by test compounds was studied in wild-type an...


US Patent US10689399 (2020)

More data for this
Ligand-Target Pair