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PubMed code 10999473

Compile data set for download or QSAR
Found 26 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)
BDBM1866
PNG
(3-(5-bromopyridin-2-yl)-1-[2-(pyridin-2-yl)ethyl]t...)
Show SMILES Brc1ccc(NC(=S)NCCc2ccccn2)nc1
Show InChI InChI=1S/C13H13BrN4S/c14-10-4-5-12(17-9-10)18-13(19)16-8-6-11-3-1-2-7-15-11/h1-5,7,9H,6,8H2,(H2,16,17,18,19)
PDB
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UniChem
PubMed
600n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity against HIV reverse transcriptase (Estimated Ki)


Bioorg Med Chem Lett 10: 2071-4 (2000)

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


(Human immunodeficiency virus 1)
BDBM50078263
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(2-fluoro-phenyl)-et...)
Show SMILES Fc1ccccc1CCNC(=S)Nc1ccc(Br)cn1
Show InChI InChI=1S/C14H13BrFN3S/c15-11-5-6-13(18-9-11)19-14(20)17-8-7-10-3-1-2-4-12(10)16/h1-6,9H,7-8H2,(H2,17,18,19,20)
PDB
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600n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay


Bioorg Med Chem Lett 10: 2071-4 (2000)

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


(Human immunodeficiency virus 1)
BDBM50091963
PNG
(1-(5-Bromo-pyridin-2-yl)-3-((R)-1-cyclohexyl-ethyl...)
Show SMILES C[C@@H](NC(=S)Nc1ccc(Br)cn1)C1CCCCC1
Show InChI InChI=1S/C14H20BrN3S/c1-10(11-5-3-2-4-6-11)17-14(19)18-13-8-7-12(15)9-16-13/h7-11H,2-6H2,1H3,(H2,16,17,18,19)/t10-/m1/s1
PDB
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1.10E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity against HIV reverse transcriptase (Estimated Ki)


Bioorg Med Chem Lett 10: 2071-4 (2000)

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


(Human immunodeficiency virus 1)
BDBM50091962
PNG
(1-(5-Chloro-pyridin-2-yl)-3-((R)-1-cyclohexyl-ethy...)
Show SMILES C[C@@H](NC(=S)Nc1ccc(Cl)cn1)C1CCCCC1
Show InChI InChI=1S/C14H20ClN3S/c1-10(11-5-3-2-4-6-11)17-14(19)18-13-8-7-12(15)9-16-13/h7-11H,2-6H2,1H3,(H2,16,17,18,19)/t10-/m1/s1
PDB
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PC cid
PC sid
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1.20E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity against HIV reverse transcriptase (Estimated Ki)


Bioorg Med Chem Lett 10: 2071-4 (2000)

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


(Human immunodeficiency virus 1)
BDBM50091966
PNG
(1-((R)-1-Cyclohexyl-ethyl)-3-thiazol-2-yl-thiourea...)
Show SMILES C[C@@H](NC(=S)Nc1nccs1)C1CCCCC1
Show InChI InChI=1S/C12H19N3S2/c1-9(10-5-3-2-4-6-10)14-11(16)15-12-13-7-8-17-12/h7-10H,2-6H2,1H3,(H2,13,14,15,16)/t9-/m1/s1
PDB
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1.20E+4n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay


Bioorg Med Chem Lett 10: 2071-4 (2000)

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


(Human immunodeficiency virus 1)
BDBM50091971
PNG
(1-((R)-1-Cyclohexyl-ethyl)-3-pyridin-2-yl-thiourea...)
Show SMILES C[C@@H](NC(=S)Nc1ccccn1)C1CCCCC1
Show InChI InChI=1S/C14H21N3S/c1-11(12-7-3-2-4-8-12)16-14(18)17-13-9-5-6-10-15-13/h5-6,9-12H,2-4,7-8H2,1H3,(H2,15,16,17,18)/t11-/m1/s1
PDB
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>1.00E+5n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity against HIV reverse transcriptase (Estimated Ki)


Bioorg Med Chem Lett 10: 2071-4 (2000)

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


(Human immunodeficiency virus 1)
BDBM50091964
PNG
(1-((S)-1-Cyclohexyl-ethyl)-3-pyridin-2-yl-thiourea...)
Show SMILES C[C@H](NC(=S)Nc1ccccn1)C1CCCCC1
Show InChI InChI=1S/C14H21N3S/c1-11(12-7-3-2-4-8-12)16-14(18)17-13-9-5-6-10-15-13/h5-6,9-12H,2-4,7-8H2,1H3,(H2,15,16,17,18)/t11-/m0/s1
PDB
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PC sid
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>1.00E+5n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity against HIV reverse transcriptase (Estimated Ki)


Bioorg Med Chem Lett 10: 2071-4 (2000)

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


(Human immunodeficiency virus 1)
BDBM50091973
PNG
(1-(5-Chloro-pyridin-2-yl)-3-((S)-1-cyclohexyl-ethy...)
Show SMILES C[C@H](NC(=S)Nc1ccc(Cl)cn1)C1CCCCC1
Show InChI InChI=1S/C14H20ClN3S/c1-10(11-5-3-2-4-6-11)17-14(19)18-13-8-7-12(15)9-16-13/h7-11H,2-6H2,1H3,(H2,16,17,18,19)/t10-/m0/s1
PDB
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UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
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>1.00E+5n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity against HIV reverse transcriptase (Estimated Ki)


Bioorg Med Chem Lett 10: 2071-4 (2000)

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


(Human immunodeficiency virus 1)
BDBM50091972
PNG
(1-(5-Bromo-pyridin-2-yl)-3-((S)-1-cyclohexyl-ethyl...)
Show SMILES C[C@H](NC(=S)Nc1ccc(Br)cn1)C1CCCCC1
Show InChI InChI=1S/C14H20BrN3S/c1-10(11-5-3-2-4-6-11)17-14(19)18-13-8-7-12(15)9-16-13/h7-11H,2-6H2,1H3,(H2,16,17,18,19)/t10-/m0/s1
PDB
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PC sid
UniChem
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>1.00E+5n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity against HIV reverse transcriptase (Estimated Ki)


Bioorg Med Chem Lett 10: 2071-4 (2000)

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


(Human immunodeficiency virus 1)
BDBM50091970
PNG
(1-((S)-1-Cyclohexyl-ethyl)-3-thiazol-2-yl-thiourea...)
Show SMILES C[C@H](NC(=S)Nc1nccs1)C1CCCCC1
Show InChI InChI=1S/C12H19N3S2/c1-9(10-5-3-2-4-6-10)14-11(16)15-12-13-7-8-17-12/h7-10H,2-6H2,1H3,(H2,13,14,15,16)/t9-/m0/s1
PDB
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PC sid
UniChem
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>1.00E+5n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity against HIV reverse transcriptase (Estimated Ki)


Bioorg Med Chem Lett 10: 2071-4 (2000)

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


(Human immunodeficiency virus 1)
BDBM50078263
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(2-fluoro-phenyl)-et...)
Show SMILES Fc1ccccc1CCNC(=S)Nc1ccc(Br)cn1
Show InChI InChI=1S/C14H13BrFN3S/c15-11-5-6-13(18-9-11)19-14(20)17-8-7-10-3-1-2-4-12(10)16/h1-6,9H,7-8H2,(H2,17,18,19,20)
PDB
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n/an/a 600n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay


Bioorg Med Chem Lett 10: 2071-4 (2000)

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


(Human immunodeficiency virus 1)
BDBM1866
PNG
(3-(5-bromopyridin-2-yl)-1-[2-(pyridin-2-yl)ethyl]t...)
Show SMILES Brc1ccc(NC(=S)NCCc2ccccn2)nc1
Show InChI InChI=1S/C13H13BrN4S/c14-10-4-5-12(17-9-10)18-13(19)16-8-6-11-3-1-2-7-15-11/h1-5,7,9H,6,8H2,(H2,16,17,18,19)
PDB
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PC cid
PC sid
UniChem
PubMed
n/an/a 800n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity against HIV reverse transcriptase (Estimated Ki)


Bioorg Med Chem Lett 10: 2071-4 (2000)

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


(Human immunodeficiency virus 1)
BDBM50091965
PNG
(1-(5-Chloro-pyridin-2-yl)-3-((R)-1-phenyl-ethyl)-t...)
Show SMILES C[C@@H](NC(=S)Nc1ccc(Cl)cn1)c1ccccc1
Show InChI InChI=1S/C14H14ClN3S/c1-10(11-5-3-2-4-6-11)17-14(19)18-13-8-7-12(15)9-16-13/h2-10H,1H3,(H2,16,17,18,19)/t10-/m1/s1
PDB
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UniProtKB/TrEMBL

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n/an/a 1.20E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay


Bioorg Med Chem Lett 10: 2071-4 (2000)

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


(Human immunodeficiency virus 1)
BDBM50091963
PNG
(1-(5-Bromo-pyridin-2-yl)-3-((R)-1-cyclohexyl-ethyl...)
Show SMILES C[C@@H](NC(=S)Nc1ccc(Br)cn1)C1CCCCC1
Show InChI InChI=1S/C14H20BrN3S/c1-10(11-5-3-2-4-6-11)17-14(19)18-13-8-7-12(15)9-16-13/h7-11H,2-6H2,1H3,(H2,16,17,18,19)/t10-/m1/s1
PDB
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n/an/a 1.20E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay


Bioorg Med Chem Lett 10: 2071-4 (2000)

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


(Human immunodeficiency virus 1)
BDBM50091962
PNG
(1-(5-Chloro-pyridin-2-yl)-3-((R)-1-cyclohexyl-ethy...)
Show SMILES C[C@@H](NC(=S)Nc1ccc(Cl)cn1)C1CCCCC1
Show InChI InChI=1S/C14H20ClN3S/c1-10(11-5-3-2-4-6-11)17-14(19)18-13-8-7-12(15)9-16-13/h7-11H,2-6H2,1H3,(H2,16,17,18,19)/t10-/m1/s1
PDB
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n/an/a 1.40E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2071-4 (2000)

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 1.50E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay


Bioorg Med Chem Lett 10: 2071-4 (2000)

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


(Human immunodeficiency virus 1)
BDBM50091969
PNG
(1-(5-Bromo-pyridin-2-yl)-3-((R)-1-phenyl-ethyl)-th...)
Show SMILES C[C@@H](NC(=S)Nc1ccc(Br)cn1)c1ccccc1
Show InChI InChI=1S/C14H14BrN3S/c1-10(11-5-3-2-4-6-11)17-14(19)18-13-8-7-12(15)9-16-13/h2-10H,1H3,(H2,16,17,18,19)/t10-/m1/s1
PDB
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n/an/a 1.60E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay


Bioorg Med Chem Lett 10: 2071-4 (2000)

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


(Human immunodeficiency virus 1)
BDBM50091966
PNG
(1-((R)-1-Cyclohexyl-ethyl)-3-thiazol-2-yl-thiourea...)
Show SMILES C[C@@H](NC(=S)Nc1nccs1)C1CCCCC1
Show InChI InChI=1S/C12H19N3S2/c1-9(10-5-3-2-4-6-10)14-11(16)15-12-13-7-8-17-12/h7-10H,2-6H2,1H3,(H2,13,14,15,16)/t9-/m1/s1
PDB
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n/an/a 1.30E+4n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay


Bioorg Med Chem Lett 10: 2071-4 (2000)

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 2.30E+4n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay


Bioorg Med Chem Lett 10: 2071-4 (2000)

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


(Human immunodeficiency virus 1)
BDBM50091968
PNG
(1-(5-Bromo-pyridin-2-yl)-3-((S)-1-phenyl-ethyl)-th...)
Show SMILES C[C@H](NC(=S)Nc1ccc(Br)cn1)c1ccccc1
Show InChI InChI=1S/C14H14BrN3S/c1-10(11-5-3-2-4-6-11)17-14(19)18-13-8-7-12(15)9-16-13/h2-10H,1H3,(H2,16,17,18,19)/t10-/m0/s1
PDB
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay


Bioorg Med Chem Lett 10: 2071-4 (2000)

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


(Human immunodeficiency virus 1)
BDBM50091973
PNG
(1-(5-Chloro-pyridin-2-yl)-3-((S)-1-cyclohexyl-ethy...)
Show SMILES C[C@H](NC(=S)Nc1ccc(Cl)cn1)C1CCCCC1
Show InChI InChI=1S/C14H20ClN3S/c1-10(11-5-3-2-4-6-11)17-14(19)18-13-8-7-12(15)9-16-13/h7-11H,2-6H2,1H3,(H2,16,17,18,19)/t10-/m0/s1
PDB
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2071-4 (2000)

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


(Human immunodeficiency virus 1)
BDBM50091970
PNG
(1-((S)-1-Cyclohexyl-ethyl)-3-thiazol-2-yl-thiourea...)
Show SMILES C[C@H](NC(=S)Nc1nccs1)C1CCCCC1
Show InChI InChI=1S/C12H19N3S2/c1-9(10-5-3-2-4-6-10)14-11(16)15-12-13-7-8-17-12/h7-10H,2-6H2,1H3,(H2,13,14,15,16)/t9-/m0/s1
PDB
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PC sid
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay


Bioorg Med Chem Lett 10: 2071-4 (2000)

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


(Human immunodeficiency virus 1)
BDBM50091967
PNG
(1-(5-Chloro-pyridin-2-yl)-3-((S)-1-phenyl-ethyl)-t...)
Show SMILES C[C@H](NC(=S)Nc1ccc(Cl)cn1)c1ccccc1
Show InChI InChI=1S/C14H14ClN3S/c1-10(11-5-3-2-4-6-11)17-14(19)18-13-8-7-12(15)9-16-13/h2-10H,1H3,(H2,16,17,18,19)/t10-/m0/s1
PDB
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PC sid
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay


Bioorg Med Chem Lett 10: 2071-4 (2000)

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


(Human immunodeficiency virus 1)
BDBM50091972
PNG
(1-(5-Bromo-pyridin-2-yl)-3-((S)-1-cyclohexyl-ethyl...)
Show SMILES C[C@H](NC(=S)Nc1ccc(Br)cn1)C1CCCCC1
Show InChI InChI=1S/C14H20BrN3S/c1-10(11-5-3-2-4-6-11)17-14(19)18-13-8-7-12(15)9-16-13/h7-11H,2-6H2,1H3,(H2,16,17,18,19)/t10-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

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



Institute

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2071-4 (2000)

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


(Human immunodeficiency virus 1)
BDBM50091971
PNG
(1-((R)-1-Cyclohexyl-ethyl)-3-pyridin-2-yl-thiourea...)
Show SMILES C[C@@H](NC(=S)Nc1ccccn1)C1CCCCC1
Show InChI InChI=1S/C14H21N3S/c1-11(12-7-3-2-4-8-12)16-14(18)17-13-9-5-6-10-15-13/h5-6,9-12H,2-4,7-8H2,1H3,(H2,15,16,17,18)/t11-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

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



Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay


Bioorg Med Chem Lett 10: 2071-4 (2000)

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


(Human immunodeficiency virus 1)
BDBM50091964
PNG
(1-((S)-1-Cyclohexyl-ethyl)-3-pyridin-2-yl-thiourea...)
Show SMILES C[C@H](NC(=S)Nc1ccccn1)C1CCCCC1
Show InChI InChI=1S/C14H21N3S/c1-11(12-7-3-2-4-8-12)16-14(18)17-13-9-5-6-10-15-13/h5-6,9-12H,2-4,7-8H2,1H3,(H2,15,16,17,18)/t11-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

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



Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay


Bioorg Med Chem Lett 10: 2071-4 (2000)

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