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PubMed code 11229762

Compile data set for download or QSAR
Found 25 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
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
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50083680
PNG
(1-(5-Bromo-pyridin-2-yl)-3-(2-thiophen-2-yl-ethyl)...)
Show SMILES Brc1ccc(NC(=S)NCCc2cccs2)nc1
Show InChI InChI=1S/C12H12BrN3S2/c13-9-3-4-11(15-8-9)16-12(17)14-6-5-10-2-1-7-18-10/h1-4,7-8H,5-6H2,(H2,14,15,16,17)
PDB
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PubMed
n/an/a 48n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 11: 523-8 (2001)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50097041
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(4-hydroxy-phenyl)-e...)
Show SMILES Oc1ccc(CCNC(=S)Nc2ccc(Br)cn2)cc1
Show InChI InChI=1S/C14H14BrN3OS/c15-11-3-6-13(17-9-11)18-14(20)16-8-7-10-1-4-12(19)5-2-10/h1-6,9,19H,7-8H2,(H2,16,17,18,20)
PDB
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n/an/a 70n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 11: 523-8 (2001)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50097038
PNG
(1-Adamantan-1-ylmethyl-3-thiazol-2-yl-thiourea | C...)
Show SMILES S=C(NCC12CC3CC(CC(C3)C1)C2)Nc1nccs1 |TLB:7:8:12:6.5.11,THB:7:6:12:8.13.9,9:8:5:10.12.11,9:10:5:8.13.7|
Show InChI InChI=1S/C15H21N3S2/c19-13(18-14-16-1-2-20-14)17-9-15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,10-12H,3-9H2,(H2,16,17,18,19)
PDB
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n/an/a 600n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse ...


Bioorg Med Chem Lett 11: 523-8 (2001)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50097046
PNG
(1-Furan-2-ylmethyl-3-thiazol-2-yl-thiourea | CHEMB...)
Show SMILES S=C(NCc1ccco1)Nc1nccs1
Show InChI InChI=1S/C9H9N3OS2/c14-8(12-9-10-3-5-15-9)11-6-7-2-1-4-13-7/h1-5H,6H2,(H2,10,11,12,14)
PDB
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n/an/a 600n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 11: 523-8 (2001)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50097044
PNG
(1-(2-Cyclohex-1-enyl-ethyl)-3-thiazol-2-yl-thioure...)
Show SMILES S=C(NCCC1=CCCCC1)Nc1nccs1 |t:5|
Show InChI InChI=1S/C12H17N3S2/c16-11(15-12-14-8-9-17-12)13-7-6-10-4-2-1-3-5-10/h4,8-9H,1-3,5-7H2,(H2,13,14,15,16)
PDB
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n/an/a 900n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse ...


Bioorg Med Chem Lett 11: 523-8 (2001)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50097038
PNG
(1-Adamantan-1-ylmethyl-3-thiazol-2-yl-thiourea | C...)
Show SMILES S=C(NCC12CC3CC(CC(C3)C1)C2)Nc1nccs1 |TLB:7:8:12:6.5.11,THB:7:6:12:8.13.9,9:8:5:10.12.11,9:10:5:8.13.7|
Show InChI InChI=1S/C15H21N3S2/c19-13(18-14-16-1-2-20-14)17-9-15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,10-12H,3-9H2,(H2,16,17,18,19)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Compound was tested for agonistic activity against 5-HT uptake


Bioorg Med Chem Lett 11: 523-8 (2001)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50097039
PNG
(1-(1-Phenyl-propyl)-3-thiazol-2-yl-thiourea | CHEM...)
Show SMILES CCC(NC(=S)Nc1nccs1)c1ccccc1
Show InChI InChI=1S/C13H15N3S2/c1-2-11(10-6-4-3-5-7-10)15-12(17)16-13-14-8-9-18-13/h3-9,11H,2H2,1H3,(H2,14,15,16,17)
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PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 variant with Y181C plus K103N mutatio...


Bioorg Med Chem Lett 11: 523-8 (2001)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50097046
PNG
(1-Furan-2-ylmethyl-3-thiazol-2-yl-thiourea | CHEMB...)
Show SMILES S=C(NCc1ccco1)Nc1nccs1
Show InChI InChI=1S/C9H9N3OS2/c14-8(12-9-10-3-5-15-9)11-6-7-2-1-4-13-7/h1-5H,6H2,(H2,10,11,12,14)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse ...


Bioorg Med Chem Lett 11: 523-8 (2001)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50097039
PNG
(1-(1-Phenyl-propyl)-3-thiazol-2-yl-thiourea | CHEM...)
Show SMILES CCC(NC(=S)Nc1nccs1)c1ccccc1
Show InChI InChI=1S/C13H15N3S2/c1-2-11(10-6-4-3-5-7-10)15-12(17)16-13-14-8-9-18-13/h3-9,11H,2H2,1H3,(H2,14,15,16,17)
PDB
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n/an/a 2.10E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 11: 523-8 (2001)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50097042
PNG
(1-[2-(1H-Indol-3-yl)-ethyl]-3-thiazol-2-yl-thioure...)
Show SMILES S=C(NCCc1c[nH]c2ccccc12)Nc1nccs1
Show InChI InChI=1S/C14H14N4S2/c19-13(18-14-16-7-8-20-14)15-6-5-10-9-17-12-4-2-1-3-11(10)12/h1-4,7-9,17H,5-6H2,(H2,15,16,18,19)
PDB
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PubMed
n/an/a 2.20E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse ...


Bioorg Med Chem Lett 11: 523-8 (2001)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50083680
PNG
(1-(5-Bromo-pyridin-2-yl)-3-(2-thiophen-2-yl-ethyl)...)
Show SMILES Brc1ccc(NC(=S)NCCc2cccs2)nc1
Show InChI InChI=1S/C12H12BrN3S2/c13-9-3-4-11(15-8-9)16-12(17)14-6-5-10-2-1-7-18-10/h1-4,7-8H,5-6H2,(H2,14,15,16,17)
PDB
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PubMed
n/an/a 3.30E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 variant with Y181C plus K103N mutatio...


Bioorg Med Chem Lett 11: 523-8 (2001)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50097042
PNG
(1-[2-(1H-Indol-3-yl)-ethyl]-3-thiazol-2-yl-thioure...)
Show SMILES S=C(NCCc1c[nH]c2ccccc12)Nc1nccs1
Show InChI InChI=1S/C14H14N4S2/c19-13(18-14-16-7-8-20-14)15-6-5-10-9-17-12-4-2-1-3-11(10)12/h1-4,7-9,17H,5-6H2,(H2,15,16,18,19)
PDB
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PubMed
n/an/a 3.70E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 11: 523-8 (2001)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50097037
PNG
(1-Thiazol-2-yl-3-(2-p-tolyl-ethyl)-thiourea | CHEM...)
Show SMILES Cc1ccc(CCNC(=S)Nc2nccs2)cc1
Show InChI InChI=1S/C13H15N3S2/c1-10-2-4-11(5-3-10)6-7-14-12(17)16-13-15-8-9-18-13/h2-5,8-9H,6-7H2,1H3,(H2,14,15,16,17)
PDB
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PubMed
n/an/a 3.90E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse ...


Bioorg Med Chem Lett 11: 523-8 (2001)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50097040
PNG
(1-(2-Phenoxy-ethyl)-3-thiazol-2-yl-thiourea | CHEM...)
Show SMILES S=C(NCCOc1ccccc1)Nc1nccs1
Show InChI InChI=1S/C12H13N3OS2/c17-11(15-12-14-7-9-18-12)13-6-8-16-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H2,13,14,15,17)
PDB
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n/an/a 4.40E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse ...


Bioorg Med Chem Lett 11: 523-8 (2001)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM1944
PNG
(BHAP deriv. | CHEMBL593 | DELAVIRDINE MESYLATE | D...)
Show SMILES CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1
Show InChI InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3
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n/an/a 5.00E+4n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 11: 523-8 (2001)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM1434
PNG
(11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3...)
Show SMILES Cc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12
Show InChI InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse ...


Bioorg Med Chem Lett 11: 523-8 (2001)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50097037
PNG
(1-Thiazol-2-yl-3-(2-p-tolyl-ethyl)-thiourea | CHEM...)
Show SMILES Cc1ccc(CCNC(=S)Nc2nccs2)cc1
Show InChI InChI=1S/C13H15N3S2/c1-10-2-4-11(5-3-10)6-7-14-12(17)16-13-15-8-9-18-13/h2-5,8-9H,6-7H2,1H3,(H2,14,15,16,17)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 11: 523-8 (2001)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50097049
PNG
(1-(3-Imidazol-1-yl-propyl)-3-thiazol-2-yl-thiourea...)
Show SMILES S=C(NCCCn1ccnc1)Nc1nccs1
Show InChI InChI=1S/C10H13N5S2/c16-9(14-10-13-4-7-17-10)12-2-1-5-15-6-3-11-8-15/h3-4,6-8H,1-2,5H2,(H2,12,13,14,16)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity towards 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 11: 523-8 (2001)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM1434
PNG
(11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3...)
Show SMILES Cc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12
Show InChI InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 11: 523-8 (2001)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50097040
PNG
(1-(2-Phenoxy-ethyl)-3-thiazol-2-yl-thiourea | CHEM...)
Show SMILES S=C(NCCOc1ccccc1)Nc1nccs1
Show InChI InChI=1S/C12H13N3OS2/c17-11(15-12-14-7-9-18-12)13-6-8-16-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H2,13,14,15,17)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 11: 523-8 (2001)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50097049
PNG
(1-(3-Imidazol-1-yl-propyl)-3-thiazol-2-yl-thiourea...)
Show SMILES S=C(NCCCn1ccnc1)Nc1nccs1
Show InChI InChI=1S/C10H13N5S2/c16-9(14-10-13-4-7-17-10)12-2-1-5-15-6-3-11-8-15/h3-4,6-8H,1-2,5H2,(H2,12,13,14,16)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse ...


Bioorg Med Chem Lett 11: 523-8 (2001)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM1944
PNG
(BHAP deriv. | CHEMBL593 | DELAVIRDINE MESYLATE | D...)
Show SMILES CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1
Show InChI InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3
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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 variant with Y181C plus K103N mutatio...


Bioorg Med Chem Lett 11: 523-8 (2001)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50097044
PNG
(1-(2-Cyclohex-1-enyl-ethyl)-3-thiazol-2-yl-thioure...)
Show SMILES S=C(NCCC1=CCCCC1)Nc1nccs1 |t:5|
Show InChI InChI=1S/C12H17N3S2/c16-11(15-12-14-8-9-17-12)13-7-6-10-4-2-1-3-5-10/h4,8-9H,1-3,5-7H2,(H2,13,14,15,16)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 11: 523-8 (2001)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50097047
PNG
(1-Thiazol-2-yl-3-(2-thiophen-2-yl-ethyl)-thiourea ...)
Show SMILES S=C(NCCc1cccs1)Nc1nccs1
Show InChI InChI=1S/C10H11N3S3/c14-9(13-10-12-5-7-16-10)11-4-3-8-2-1-6-15-8/h1-2,5-7H,3-4H2,(H2,11,12,13,14)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in reverse tran...


Bioorg Med Chem Lett 11: 523-8 (2001)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50097041
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(4-hydroxy-phenyl)-e...)
Show SMILES Oc1ccc(CCNC(=S)Nc2ccc(Br)cn2)cc1
Show InChI InChI=1S/C14H14BrN3OS/c15-11-3-6-13(17-9-11)18-14(20)16-8-7-10-1-4-12(19)5-2-10/h1-6,9,19H,7-8H2,(H2,16,17,18,20)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 variant with Y181C plus K103N mutatio...


Bioorg Med Chem Lett 11: 523-8 (2001)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%