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PDB code 3HVO

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HCV NS5B Polymerase

  (562/563 > 99%)
(Hepatitis C virus genotype 2b (isolate HC-J8) (HCV...)
BDBM35553
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 1)
Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
PDB
MMDB

SMPDB pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 180n/a 1.10E+4n/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HCV NS5B Polymerase

  (493/563 = 88%)
(Hepatitis C virus genotype 2a)
BDBM35553
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 1)
Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
PDB
MMDB

SMPDB pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 770n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 6 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HCV NS5B Polymerase

  (562/563 > 99%)
(Hepatitis C virus genotype 2b (isolate HC-J8) (HCV...)
BDBM35558
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 7)
Show SMILES CCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C20H15BrN2O2/c1-2-22-17-10-9-16-18-14(17)7-4-8-15(18)19(24)23(20(16)25)13-6-3-5-12(21)11-13/h3-11,22H,2H2,1H3
PDB
MMDB

SMPDB pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 185n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HCV NS5B Polymerase

  (562/563 > 99%)
(Hepatitis C virus genotype 2b (isolate HC-J8) (HCV...)
BDBM35557
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 6)
Show SMILES Nc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C18H11BrN2O2/c19-10-3-1-4-11(9-10)21-17(22)13-6-2-5-12-15(20)8-7-14(16(12)13)18(21)23/h1-9H,20H2
PDB
MMDB

SMPDB pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 300n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HCV NS5B Polymerase

  (562/563 > 99%)
(Hepatitis C virus genotype 2b (isolate HC-J8) (HCV...)
BDBM35561
PNG
(benzo[de]isoquinolinone, 10)
Show SMILES OCCNc1ccc2C(=O)N(Cc3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C20H17BrN2O2/c21-14-4-2-5-15(11-14)23-12-13-3-1-6-16-18(22-9-10-24)8-7-17(19(13)16)20(23)25/h1-8,11,22,24H,9-10,12H2
PDB
MMDB

SMPDB pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 3.50E+3n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HCV NS5B Polymerase

  (562/563 > 99%)
(Hepatitis C virus genotype 2b (isolate HC-J8) (HCV...)
BDBM35562
PNG
(benzo[de]isoquinoline, 11)
Show SMILES OCCNc1ccc2CN(Cc3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C20H19BrN2O/c21-16-4-2-5-17(11-16)23-12-14-3-1-6-18-19(22-9-10-24)8-7-15(13-23)20(14)18/h1-8,11,22,24H,9-10,12-13H2
PDB
MMDB

SMPDB pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/a>5.00E+4n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


Citation and Details
More data for this
Ligand-Target Pair
HCV NS5B Polymerase

  (562/563 > 99%)
(Hepatitis C virus genotype 2b (isolate HC-J8) (HCV...)
BDBM35555
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 4)
Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1ccccc1
Show InChI InChI=1S/C20H16N2O3/c23-12-11-21-17-10-9-16-18-14(17)7-4-8-15(18)19(24)22(20(16)25)13-5-2-1-3-6-13/h1-10,21,23H,11-12H2
PDB
MMDB

SMPDB pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a>5.00E+4n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HCV NS5B Polymerase

  (562/563 > 99%)
(Hepatitis C virus genotype 2b (isolate HC-J8) (HCV...)
BDBM35556
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 5)
Show SMILES Brc1cccc(c1)N1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C18H10BrNO2/c19-12-6-3-7-13(10-12)20-17(21)14-8-1-4-11-5-2-9-15(16(11)14)18(20)22/h1-10H
PDB
MMDB

SMPDB pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a>5.00E+4n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output