BindingDB logo
myBDB logout

BDBM222178 Rilpivirine

SMILES: Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1

InChI Key: InChIKey=YIBOMRUWOWDFLG-ONEGZZNKSA-N

Data: 25 IC50  2 EC50

PDB links: 17 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 27 hits for monomerid = 222178   
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
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
PDB
MMDB

Reactome pathway

UniProtKB/SwissProt

GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 68n/an/an/an/an/a37



Jaipur National University



Assay Description
To a lysis buffer (20 μl), 4-6 ng recombinant HIV-1-RT was added in separate reaction tubes. Lysis buffer without HIV-1-RT was used as a negative ...


Bioorg Chem 70: 256-266 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.006
BindingDB Entry DOI: 10.7270/Q2BG2MTH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
PDB
MMDB

UniProtKB/TrEMBL

DrugBank
GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
PDB
PubMed
n/an/a 38n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Covalent inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)350/oligo(dT)16 as template/primer preincubated followed by su...


ACS Med Chem Lett 12: 249-255 (2021)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/an/a 3.60n/an/an/an/a



Beijing Institute of Pharmacology & Toxicology

Curated by ChEMBL


Assay Description
Inhibition of rilpivirine-resistant HIV1 NL4-3 reverse transcriptase E138K mutant infected in human TZM-b1 cells after 2 days by bright Glo-luciferas...


Bioorg Med Chem Lett 27: 2788-2792 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.068
BindingDB Entry DOI: 10.7270/Q2WQ06SQ
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 42n/an/an/an/an/an/a



Tibotec-Virco BVBA

Curated by ChEMBL


Assay Description
Inhibition of HIV1 Reverse transcriptase by primer extension-based scintillation assay


Antimicrob Agents Chemother 54: 718-27 (2010)


Article DOI: 10.1128/aac.00986-09
BindingDB Entry DOI: 10.7270/Q2GX4FDJ
More data for this
Ligand-Target Pair
Reverse Transcriptase


(Human immunodeficiency virus 1)
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/an/a 0.800n/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of HIV RT K103N/Y181C mutant by cell based assay


Eur J Med Chem 65: 134-43 (2013)


Article DOI: 10.1016/j.ejmech.2013.04.052
BindingDB Entry DOI: 10.7270/Q2736TTS
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 22n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer measured after 40 mins by pico-green based spectrofluo...


J Med Chem 62: 2083-2098 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01729
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 22n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer measured after 40 mins by pico-green based spectrofluo...


J Med Chem 62: 2083-2098 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01729
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Oregon State University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 Reverse transcriptase polymerase assessed as decrease in digoxigenin and biotin-dUTP incorporation into DNA using poly(A)/oligo(dT...


Bioorg Med Chem 27: 3595-3604 (2019)


Article DOI: 10.1016/j.bmc.2019.06.044
More data for this
Ligand-Target Pair
Reverse transcriptase


(Moloney murine leukemia virus)
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/TrEMBL

GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Oregon State University

Curated by ChEMBL


Assay Description
Inhibition of Murine leukemia virus reverse transcriptase RNase H using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as subs...


Bioorg Med Chem 27: 3595-3604 (2019)


Article DOI: 10.1016/j.bmc.2019.06.044
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
PDB
MMDB

UniProtKB/TrEMBL

DrugBank
GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Oregon State University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase RNase H using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate measured af...


Bioorg Med Chem 27: 3595-3604 (2019)


Article DOI: 10.1016/j.bmc.2019.06.044
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 346n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate incubated for 10 mins in presence of NADPH


J Med Chem 63: 4837-4848 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00117
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 RT in presence of reconstituted template and viral nucleotides [digoxigenin (DIG)-dUTP, biotin-dUTP and dTTP] incubated for 1 hr b...


J Med Chem 63: 4837-4848 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00117
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 27n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 RT K103N mutant in presence of reconstituted template and viral nucleotides [digoxigenin (DIG)-dUTP, biotin-dUTP and dTTP] incubat...


J Med Chem 63: 4837-4848 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00117
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 21n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 RT Y181C mutant in presence of reconstituted template and viral nucleotides [digoxigenin (DIG)-dUTP, biotin-dUTP and dTTP] incubat...


J Med Chem 63: 4837-4848 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00117
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 41n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 RT E138K mutant in presence of reconstituted template and viral nucleotides [digoxigenin (DIG)-dUTP, biotin-dUTP and dTTP] incubat...


J Med Chem 63: 4837-4848 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00117
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 RT V106A/F227L mutant in presence of reconstituted template and viral nucleotides [digoxigenin (DIG)-dUTP, biotin-dUTP and dTTP] i...


J Med Chem 63: 4837-4848 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00117
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 500n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells by whole cell electrophysiology assay


J Med Chem 63: 4837-4848 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00117
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 2.17E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam substrate incubated for 10 mins in presence of NADPH


J Med Chem 63: 4837-4848 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00117
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 24n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 RT L100I mutant in presence of reconstituted template and viral nucleotides [digoxigenin (DIG)-dUTP, biotin-dUTP and dTTP] incubat...


J Med Chem 63: 4837-4848 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00117
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 84n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 RT Y188L mutant in presence of reconstituted template and viral nucleotides [digoxigenin (DIG)-dUTP, biotin-dUTP and dTTP] incubat...


J Med Chem 63: 4837-4848 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00117
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 23n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 RT K103N/Y181C mutant in presence of reconstituted template and viral nucleotides [digoxigenin (DIG)-dUTP, biotin-dUTP and dTTP] i...


J Med Chem 63: 4837-4848 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00117
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 335n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin substrate incubated for 10 mins in presence of NADPH


J Med Chem 63: 4837-4848 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00117
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
PDB

Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 3.41E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan substrate incubated for 10 mins in presence of NADPH


J Med Chem 63: 4837-4848 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00117
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
PDB

Reactome pathway

UniProtKB/SwissProt

antibodypedia
GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 9.11E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin substrate incubated for 10 mins in presence of NADPH


J Med Chem 63: 4837-4848 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00117
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 680n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV1 reverse transcriptase p66/p51 Y181C mutant expressed in Escherichia coli BL21 (DE3) pLysS cells preincubated followed ...


Bioorg Med Chem Lett 29: 2182-2188 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.047
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 500n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 63: 1298-1312 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01769
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of wild-type HIV-1 reverse transcriptase by fluorescence assay


ACS Med Chem Lett 6: 1075-9 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00254
BindingDB Entry DOI: 10.7270/Q2M0479N
More data for this
Ligand-Target Pair