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PubMed code 10072684

Compile data set for download or QSAR
Found 8 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
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM1433
PNG
((11S)-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-...)
Show SMILES C[C@H]1Cn2c3c(CN1CC=C(C)C)cccc3[nH]c2=S |r,wD:1.0,(16.54,-10.87,;15.69,-9.78,;16.51,-8.45,;15.85,-7.02,;14.39,-6.55,;13.06,-7.32,;12.7,-8.76,;13.8,-9.86,;13.16,-11.23,;14.12,-12.51,;13.35,-13.93,;11.94,-14.42,;14.15,-15.25,;11.72,-6.55,;11.72,-5.01,;13.06,-4.24,;14.39,-5.01,;15.85,-4.53,;16.76,-5.78,;18.33,-5.78,)|
Show InChI InChI=1S/C16H21N3S/c1-11(2)7-8-18-10-13-5-4-6-14-15(13)19(9-12(18)3)16(20)17-14/h4-7,12H,8-10H2,1-3H3,(H,17,20)/t12-/m0/s1
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PubMed
n/an/an/an/a 44n/an/an/an/a



University of California at San Francisco

Curated by ChEMBL


Assay Description
Effective concentration against HIV-1 reverse transcriptase

J Med Chem 42: 868-81 (1999)


Article DOI: 10.1021/jm980277y
BindingDB Entry DOI: 10.7270/Q2TB17KD
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50369418
PNG
(CHEMBL58711 | R-87027)
Show SMILES C[C@H]1Cn2c3c(CN1CC=C(C)C)c(Cl)ccc3[nH]c2=S |r,wD:1.0,(3.24,.55,;1.7,.51,;1,1.88,;-.51,2.18,;-1.69,1.19,;-1.65,-.35,;-.42,-1.28,;1.07,-.89,;2.07,-2.07,;3.58,-1.8,;4.58,-2.98,;6.09,-2.71,;4.05,-4.42,;-3.1,-1.07,;-3.17,-2.61,;-4.4,-.26,;-4.35,1.28,;-3,2,;-2.63,3.5,;-1.09,3.61,;-.28,4.92,)|
Show InChI InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1
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PubMed
n/an/an/an/a 5.10n/an/an/an/a



University of California at San Francisco

Curated by ChEMBL


Assay Description
Effective concentration against HIV-1 reverse transcriptase

J Med Chem 42: 868-81 (1999)


Article DOI: 10.1021/jm980277y
BindingDB Entry DOI: 10.7270/Q2TB17KD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50074598
PNG
((S)-7-Allyl-8-methyl-6,7,8,9-tetrahydro-2H-2,7,9a-...)
Show SMILES C[C@H]1Cn2c3c(CN1CC=C)cccc3[nH]c2=O |r|
Show InChI InChI=1S/C14H17N3O/c1-3-7-16-9-11-5-4-6-12-13(11)17(8-10(16)2)14(18)15-12/h3-6,10H,1,7-9H2,2H3,(H,15,18)/t10-/m0/s1
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n/an/an/an/a 4.20E+3n/an/an/an/a



University of California at San Francisco

Curated by ChEMBL


Assay Description
Effective concentration against HIV-1 reverse transcriptase

J Med Chem 42: 868-81 (1999)


Article DOI: 10.1021/jm980277y
BindingDB Entry DOI: 10.7270/Q2TB17KD
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50074597
PNG
((S)-7-Allyl-5-chloro-8-methyl-6,7,8,9-tetrahydro-2...)
Show SMILES C[C@H]1Cn2c3c(CN1CC=C)c(Cl)ccc3[nH]c2=S
Show InChI InChI=1S/C14H16ClN3S/c1-3-6-17-8-10-11(15)4-5-12-13(10)18(7-9(17)2)14(19)16-12/h3-5,9H,1,6-8H2,2H3,(H,16,19)/t9-/m0/s1
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n/an/an/an/a 4.60n/an/an/an/a



University of California at San Francisco

Curated by ChEMBL


Assay Description
Effective concentration against HIV-1 reverse transcriptase

J Med Chem 42: 868-81 (1999)


Article DOI: 10.1021/jm980277y
BindingDB Entry DOI: 10.7270/Q2TB17KD
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50074594
PNG
((6S,8S)-7-Allyl-6,8-dimethyl-6,7,8,9-tetrahydro-2H...)
Show SMILES C[C@H]1Cn2c3c(cccc3[nH]c2=S)[C@H](C)N1CC=C
Show InChI InChI=1S/C15H19N3S/c1-4-8-17-10(2)9-18-14-12(11(17)3)6-5-7-13(14)16-15(18)19/h4-7,10-11H,1,8-9H2,2-3H3,(H,16,19)/t10-,11-/m0/s1
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PubMed
n/an/an/an/a 39n/an/an/an/a



University of California at San Francisco

Curated by ChEMBL


Assay Description
Effective concentration against HIV-1 reverse transcriptase

J Med Chem 42: 868-81 (1999)


Article DOI: 10.1021/jm980277y
BindingDB Entry DOI: 10.7270/Q2TB17KD
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50074596
PNG
((6R,8S)-7-Allyl-6,8-dimethyl-6,7,8,9-tetrahydro-2H...)
Show SMILES C[C@H]1Cn2c3c(cccc3[nH]c2=S)[C@@H](C)N1CC=C
Show InChI InChI=1S/C15H19N3S/c1-4-8-17-10(2)9-18-14-12(11(17)3)6-5-7-13(14)16-15(18)19/h4-7,10-11H,1,8-9H2,2-3H3,(H,16,19)/t10-,11+/m0/s1
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PubMed
n/an/an/an/a 790n/an/an/an/a



University of California at San Francisco

Curated by ChEMBL


Assay Description
Effective concentration against HIV-1 reverse transcriptase

J Med Chem 42: 868-81 (1999)


Article DOI: 10.1021/jm980277y
BindingDB Entry DOI: 10.7270/Q2TB17KD
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50279762
PNG
((5S)-9-chloro-5-methyl-6-(3-methylbut-2-enyl)-4,5,...)
Show SMILES C[C@H]1Cn2c3c(CN1CC=C(C)C)cc(Cl)cc3[nH]c2=S |wD:1.0,(11.88,-16.19,;11.86,-14.64,;13.24,-13.98,;13.57,-12.47,;12.6,-11.27,;11.07,-11.28,;10.11,-12.49,;10.46,-13.99,;9.27,-14.97,;7.83,-14.43,;6.62,-15.39,;5.19,-14.85,;6.87,-16.91,;10.3,-9.95,;11.06,-8.61,;10.27,-7.28,;12.6,-8.61,;13.37,-9.95,;14.87,-10.27,;15.02,-11.79,;16.37,-12.56,)|
Show InChI InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1
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PubMed
n/an/an/an/a 33n/an/an/an/a



University of California at San Francisco

Curated by ChEMBL


Assay Description
Effective concentration against HIV-1 reverse transcriptase

J Med Chem 42: 868-81 (1999)


Article DOI: 10.1021/jm980277y
BindingDB Entry DOI: 10.7270/Q2TB17KD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50074592
PNG
((S)-7-Allyl-5,8-dimethyl-6,7,8,9-tetrahydro-2H-2,7...)
Show SMILES C[C@H]1Cn2c3c(CN1CC=C)c(C)ccc3[nH]c2=S
Show InChI InChI=1S/C15H19N3S/c1-4-7-17-9-12-10(2)5-6-13-14(12)18(8-11(17)3)15(19)16-13/h4-6,11H,1,7-9H2,2-3H3,(H,16,19)/t11-/m0/s1
PDB
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UniProtKB/TrEMBL

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/an/a 14n/an/an/an/a



University of California at San Francisco

Curated by ChEMBL


Assay Description
Effective concentration against HIV-1 reverse transcriptase

J Med Chem 42: 868-81 (1999)


Article DOI: 10.1021/jm980277y
BindingDB Entry DOI: 10.7270/Q2TB17KD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%