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PubMed code 11206461

Compile data set for download or QSAR
Found 10 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)
BDBM2898
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(NC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H10ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H2,19,20,21)/t13-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

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

Patents

PubMed
n/an/a 31n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against HIV-1 non-nucleoside reverse transcriptase


Bioorg Med Chem Lett 11: 211-4 (2001)

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


(Human immunodeficiency virus 1)
BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

MMDB
PDB
PubMed
n/an/a 47n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against HIV-1 non-nucleoside reverse transcriptase


Bioorg Med Chem Lett 11: 211-4 (2001)

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


(Human immunodeficiency virus 1)
BDBM50096419
PNG
(6-Chloro-4-cyclopropylethynyl-5-hydroxy-4-trifluor...)
Show SMILES Oc1c(Cl)ccc2NC(=O)NC(C#CC3CC3)(c12)C(F)(F)F
Show InChI InChI=1S/C14H10ClF3N2O2/c15-8-3-4-9-10(11(8)21)13(14(16,17)18,20-12(22)19-9)6-5-7-1-2-7/h3-4,7,21H,1-2H2,(H2,19,20,22)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 54n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against HIV-1 non-nucleoside reverse transcriptase


Bioorg Med Chem Lett 11: 211-4 (2001)

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


(Human immunodeficiency virus 1)
BDBM50096417
PNG
(6-Chloro-4-cyclopropylethynyl-5-methoxy-4-trifluor...)
Show SMILES COc1c(Cl)ccc2NC(=O)NC(C#CC3CC3)(c12)C(F)(F)F
Show InChI InChI=1S/C15H12ClF3N2O2/c1-23-12-9(16)4-5-10-11(12)14(15(17,18)19,21-13(22)20-10)7-6-8-2-3-8/h4-5,8H,2-3H2,1H3,(H2,20,21,22)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 70n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against HIV-1 non-nucleoside reverse transcriptase


Bioorg Med Chem Lett 11: 211-4 (2001)

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


(Human immunodeficiency virus 1)
BDBM50096420
PNG
(7-Chloro-5-cyclopropyl-3a-trifluoromethyl-3,3a-dih...)
Show SMILES FC(F)(F)C12NC(=O)Nc3ccc(Cl)c(OC(=C1)C1CC1)c23 |c:16|
Show InChI InChI=1S/C14H10ClF3N2O2/c15-7-3-4-8-10-11(7)22-9(6-1-2-6)5-13(10,14(16,17)18)20-12(21)19-8/h3-6H,1-2H2,(H2,19,20,21)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 90n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against HIV-1 non-nucleoside reverse transcriptase


Bioorg Med Chem Lett 11: 211-4 (2001)

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


(Human immunodeficiency virus 1)
BDBM50096418
PNG
(7-Chloro-5-pyridin-3-yl-3a-trifluoromethyl-3,3a-di...)
Show SMILES FC(F)(F)C12NC(=O)Nc3ccc(Cl)c(OC(=C1)c1cccnc1)c23 |c:16|
Show InChI InChI=1S/C16H9ClF3N3O2/c17-9-3-4-10-12-13(9)25-11(8-2-1-5-21-7-8)6-15(12,16(18,19)20)23-14(24)22-10/h1-7H,(H2,22,23,24)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 122n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against HIV-1 non-nucleoside reverse transcriptase


Bioorg Med Chem Lett 11: 211-4 (2001)

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


(Human immunodeficiency virus 1)
BDBM50096421
PNG
(6-Chloro-5-methoxy-4-pyridin-3-ylethynyl-4-trifluo...)
Show SMILES COc1c(Cl)ccc2NC(=O)NC(C#Cc3cccnc3)(c12)C(F)(F)F
Show InChI InChI=1S/C17H11ClF3N3O2/c1-26-14-11(18)4-5-12-13(14)16(17(19,20)21,24-15(25)23-12)7-6-10-3-2-8-22-9-10/h2-5,8-9H,1H3,(H2,23,24,25)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 139n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against HIV-1 non-nucleoside reverse transcriptase


Bioorg Med Chem Lett 11: 211-4 (2001)

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


(Human immunodeficiency virus 1)
BDBM50096416
PNG
(6-Chloro-5-methoxy-4-phenylethynyl-4-trifluorometh...)
Show SMILES COc1c(Cl)ccc2NC(=O)NC(C#Cc3ccccc3)(c12)C(F)(F)F
Show InChI InChI=1S/C18H12ClF3N2O2/c1-26-15-12(19)7-8-13-14(15)17(18(20,21)22,24-16(25)23-13)10-9-11-5-3-2-4-6-11/h2-8H,1H3,(H2,23,24,25)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 144n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against HIV-1 non-nucleoside reverse transcriptase


Bioorg Med Chem Lett 11: 211-4 (2001)

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


(Human immunodeficiency virus 1)
BDBM50096414
PNG
(6-Chloro-5-hydroxy-4-phenylethynyl-4-trifluorometh...)
Show SMILES Oc1c(Cl)ccc2NC(=O)NC(C#Cc3ccccc3)(c12)C(F)(F)F
Show InChI InChI=1S/C17H10ClF3N2O2/c18-11-6-7-12-13(14(11)24)16(17(19,20)21,23-15(25)22-12)9-8-10-4-2-1-3-5-10/h1-7,24H,(H2,22,23,25)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 174n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against HIV-1 non-nucleoside reverse transcriptase


Bioorg Med Chem Lett 11: 211-4 (2001)

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


(Human immunodeficiency virus 1)
BDBM50096415
PNG
(7-Chloro-5-phenyl-3a-trifluoromethyl-3,3a-dihydro-...)
Show SMILES FC(F)(F)C12NC(=O)Nc3ccc(Cl)c(OC(=C1)c1ccccc1)c23 |c:16|
Show InChI InChI=1S/C17H10ClF3N2O2/c18-10-6-7-11-13-14(10)25-12(9-4-2-1-3-5-9)8-16(13,17(19,20)21)23-15(24)22-11/h1-8H,(H2,22,23,24)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 244n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against HIV-1 non-nucleoside reverse transcriptase


Bioorg Med Chem Lett 11: 211-4 (2001)

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