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PubMed code 10673109

Compile data set for download or QSAR
Found 9 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)
BDBM50085033
PNG
(5,6-Difluoro-1H-quinazolin-2-one | CHEMBL57995)
Show SMILES Fc1ccc2nc(=O)[nH]cc2c1F
Show InChI InChI=1S/C8H4F2N2O/c9-5-1-2-6-4(7(5)10)3-11-8(13)12-6/h1-3H,(H,11,12,13)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 18n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition of HIV-1 reverse transcriptase


Bioorg Med Chem Lett 10: 193-5 (2000)

More data for this
Ligand-Target Pair
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
The compound was evaluated for the inhibition of HIV-1 reverse transcriptase


Bioorg Med Chem Lett 10: 193-5 (2000)

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
The compound was evaluated for the inhibition of HIV-1 reverse transcriptase


Bioorg Med Chem Lett 10: 193-5 (2000)

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


(Human immunodeficiency virus 1)
BDBM50085035
PNG
(6-Chloro-4-isopropyl-4-(3-methyl-but-1-ynyl)-3,4-d...)
Show SMILES CC(C)C#CC1(NS(=O)(=O)Nc2ccc(Cl)cc12)C(C)C
Show InChI InChI=1S/C15H19ClN2O2S/c1-10(2)7-8-15(11(3)4)13-9-12(16)5-6-14(13)17-21(19,20)18-15/h5-6,9-11,17-18H,1-4H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 137n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition of HIV-1 reverse transcriptase


Bioorg Med Chem Lett 10: 193-5 (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
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
PubMed
n/an/a 422n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition of HIV-1 reverse transcriptase


Bioorg Med Chem Lett 10: 193-5 (2000)

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


(Human immunodeficiency virus 1)
BDBM50085038
PNG
(6-Chloro-4-cyclopropyl-4-(3-methyl-but-1-ynyl)-3,4...)
Show SMILES CC(C)C#CC1(NS(=O)(=O)Nc2ccc(Cl)cc12)C1CC1
Show InChI InChI=1S/C15H17ClN2O2S/c1-10(2)7-8-15(11-3-4-11)13-9-12(16)5-6-14(13)17-21(19,20)18-15/h5-6,9-11,17-18H,3-4H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 4.63E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition of HIV-1 reverse transcriptase


Bioorg Med Chem Lett 10: 193-5 (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)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
PubMed
n/an/a 4.85E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition of HIV-1 reverse transcriptase


Bioorg Med Chem Lett 10: 193-5 (2000)

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


(Human immunodeficiency virus 1)
BDBM50085036
PNG
(4-Cyclopropylethynyl-5,6-difluoro-4-trifluoromethy...)
Show SMILES Fc1ccc2NS(=O)(=O)NC(C#CC3CC3)(c2c1F)C(F)(F)F
Show InChI InChI=1S/C13H9F5N2O2S/c14-8-3-4-9-10(11(8)15)12(13(16,17)18,6-5-7-1-2-7)20-23(21,22)19-9/h3-4,7,19-20H,1-2H2
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 2.47E+4n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition of HIV-1 reverse transcriptase


Bioorg Med Chem Lett 10: 193-5 (2000)

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


(Human immunodeficiency virus 1)
BDBM50085037
PNG
(6-Chloro-4-cyclopropyl-4-cyclopropylethynyl-3,4-di...)
Show SMILES Clc1ccc2NS(=O)(=O)NC(C#CC3CC3)(C3CC3)c2c1
Show InChI InChI=1S/C15H15ClN2O2S/c16-12-5-6-14-13(9-12)15(11-3-4-11,8-7-10-1-2-10)18-21(19,20)17-14/h5-6,9-11,17-18H,1-4H2
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 3.59E+4n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition of HIV-1 reverse transcriptase


Bioorg Med Chem Lett 10: 193-5 (2000)

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