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PDB code 1UWB

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits 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

  (548/558 = 98%)
(Human immunodeficiency virus 1)
BDBM50050814
PNG
(5-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-...)
Show SMILES CC1Cn2c3c(CN1CC=C(C)C)c(Cl)ccc3[nH]c2=S
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)
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n/an/a 5n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase


J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase

  (548/558 = 98%)
(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
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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n/an/a 4.30E+3n/an/an/an/an/an/a



Western Maryland College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.


J Med Chem 41: 5272-86 (1999)


Article DOI: 10.1021/jm9804174
BindingDB Entry DOI: 10.7270/Q28S4QM9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase

  (548/558 = 98%)
(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
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
PDB
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UniProtKB/TrEMBL

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n/an/an/an/a 5.10n/an/an/an/a



University of California 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)

Search BindingMOAD for More Affinity Data:

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