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SMILES: CC(=O)c1c(C)nc2n(Cc3ccccc3)cc(C#N)c2c1-c1ccc(cc1)[N+]([O-])=O

InChI Key: InChIKey=IULKTCFQVAEFOA-UHFFFAOYSA-N

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 10 hits for monomerid = 50532848   
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
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50532848
PNG
(CHEMBL4443785)
Show SMILES CC(=O)c1c(C)nc2n(Cc3ccccc3)cc(C#N)c2c1-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C24H18N4O3/c1-15-21(16(2)29)22(18-8-10-20(11-9-18)28(30)31)23-19(12-25)14-27(24(23)26-15)13-17-6-4-3-5-7-17/h3-11,14H,13H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.90E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 RT E138K using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincubated fo...

Bioorg Med Chem Lett 26: 4101-5 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.065
BindingDB Entry DOI: 10.7270/Q27S7S8G
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50532848
PNG
(CHEMBL4443785)
Show SMILES CC(=O)c1c(C)nc2n(Cc3ccccc3)cc(C#N)c2c1-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C24H18N4O3/c1-15-21(16(2)29)22(18-8-10-20(11-9-18)28(30)31)23-19(12-25)14-27(24(23)26-15)13-17-6-4-3-5-7-17/h3-11,14H,13H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.50E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 RT K103N mutant using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincub...

Bioorg Med Chem Lett 26: 4101-5 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.065
BindingDB Entry DOI: 10.7270/Q27S7S8G
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50532848
PNG
(CHEMBL4443785)
Show SMILES CC(=O)c1c(C)nc2n(Cc3ccccc3)cc(C#N)c2c1-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C24H18N4O3/c1-15-21(16(2)29)22(18-8-10-20(11-9-18)28(30)31)23-19(12-25)14-27(24(23)26-15)13-17-6-4-3-5-7-17/h3-11,14H,13H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 RT V108I mutant using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincub...

Bioorg Med Chem Lett 26: 4101-5 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.065
BindingDB Entry DOI: 10.7270/Q27S7S8G
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50532848
PNG
(CHEMBL4443785)
Show SMILES CC(=O)c1c(C)nc2n(Cc3ccccc3)cc(C#N)c2c1-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C24H18N4O3/c1-15-21(16(2)29)22(18-8-10-20(11-9-18)28(30)31)23-19(12-25)14-27(24(23)26-15)13-17-6-4-3-5-7-17/h3-11,14H,13H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.90E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 RT E138K using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincubated fo...

Bioorg Med Chem Lett 26: 4101-5 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.065
BindingDB Entry DOI: 10.7270/Q27S7S8G
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50532848
PNG
(CHEMBL4443785)
Show SMILES CC(=O)c1c(C)nc2n(Cc3ccccc3)cc(C#N)c2c1-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C24H18N4O3/c1-15-21(16(2)29)22(18-8-10-20(11-9-18)28(30)31)23-19(12-25)14-27(24(23)26-15)13-17-6-4-3-5-7-17/h3-11,14H,13H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 RT V108I mutant using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincub...

Bioorg Med Chem Lett 26: 4101-5 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.065
BindingDB Entry DOI: 10.7270/Q27S7S8G
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50532848
PNG
(CHEMBL4443785)
Show SMILES CC(=O)c1c(C)nc2n(Cc3ccccc3)cc(C#N)c2c1-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C24H18N4O3/c1-15-21(16(2)29)22(18-8-10-20(11-9-18)28(30)31)23-19(12-25)14-27(24(23)26-15)13-17-6-4-3-5-7-17/h3-11,14H,13H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.30E+3n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 RT using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincubated for 10 m...

Bioorg Med Chem Lett 26: 4101-5 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.065
BindingDB Entry DOI: 10.7270/Q27S7S8G
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50532848
PNG
(CHEMBL4443785)
Show SMILES CC(=O)c1c(C)nc2n(Cc3ccccc3)cc(C#N)c2c1-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C24H18N4O3/c1-15-21(16(2)29)22(18-8-10-20(11-9-18)28(30)31)23-19(12-25)14-27(24(23)26-15)13-17-6-4-3-5-7-17/h3-11,14H,13H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.50E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 RT K103N mutant using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincub...

Bioorg Med Chem Lett 26: 4101-5 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.065
BindingDB Entry DOI: 10.7270/Q27S7S8G
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50532848
PNG
(CHEMBL4443785)
Show SMILES CC(=O)c1c(C)nc2n(Cc3ccccc3)cc(C#N)c2c1-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C24H18N4O3/c1-15-21(16(2)29)22(18-8-10-20(11-9-18)28(30)31)23-19(12-25)14-27(24(23)26-15)13-17-6-4-3-5-7-17/h3-11,14H,13H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.80E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 RT Y181C mutant using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincub...

Bioorg Med Chem Lett 26: 4101-5 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.065
BindingDB Entry DOI: 10.7270/Q27S7S8G
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50532848
PNG
(CHEMBL4443785)
Show SMILES CC(=O)c1c(C)nc2n(Cc3ccccc3)cc(C#N)c2c1-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C24H18N4O3/c1-15-21(16(2)29)22(18-8-10-20(11-9-18)28(30)31)23-19(12-25)14-27(24(23)26-15)13-17-6-4-3-5-7-17/h3-11,14H,13H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.30E+3n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 RT using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincubated for 10 m...

Bioorg Med Chem Lett 26: 4101-5 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.065
BindingDB Entry DOI: 10.7270/Q27S7S8G
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50532848
PNG
(CHEMBL4443785)
Show SMILES CC(=O)c1c(C)nc2n(Cc3ccccc3)cc(C#N)c2c1-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C24H18N4O3/c1-15-21(16(2)29)22(18-8-10-20(11-9-18)28(30)31)23-19(12-25)14-27(24(23)26-15)13-17-6-4-3-5-7-17/h3-11,14H,13H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.80E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 RT Y181C mutant using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincub...

Bioorg Med Chem Lett 26: 4101-5 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.065
BindingDB Entry DOI: 10.7270/Q27S7S8G
More data for this
Ligand-Target Pair