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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Human immunodeficiency virus type 1 integrase' and Ligand = 'BDBM50088351'   
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 integrase


(Human immunodeficiency virus 1)
BDBM50088351
PNG
(2-[2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16...)
Show SMILES COC1\C=C\OC2(C)Oc3c(C2=O)c2c(O)c(C=NN4C(C)CN(Cc5ccc(cc5)[N+]([O-])=O)CC4C)c(NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C |c:45,t:3,47|
Show InChI InChI=1S/C51H65N5O14/c1-25-13-12-14-26(2)50(64)53-41-36(21-52-55-27(3)22-54(23-28(55)4)24-34-15-17-35(18-16-34)56(65)66)45(61)38-39(46(41)62)44(60)32(8)48-40(38)49(63)51(10,70-48)68-20-19-37(67-11)29(5)47(69-33(9)57)31(7)43(59)30(6)42(25)58/h12-21,25,27-31,37,42-43,47,58-62H,22-24H2,1-11H3,(H,53,64)/b13-12+,20-19+,26-14-,52-21?
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.97E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088351
PNG
(2-[2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16...)
Show SMILES COC1\C=C\OC2(C)Oc3c(C2=O)c2c(O)c(C=NN4C(C)CN(Cc5ccc(cc5)[N+]([O-])=O)CC4C)c(NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C |c:45,t:3,47|
Show InChI InChI=1S/C51H65N5O14/c1-25-13-12-14-26(2)50(64)53-41-36(21-52-55-27(3)22-54(23-28(55)4)24-34-15-17-35(18-16-34)56(65)66)45(61)38-39(46(41)62)44(60)32(8)48-40(38)49(63)51(10,70-48)68-20-19-37(67-11)29(5)47(69-33(9)57)31(7)43(59)30(6)42(25)58/h12-21,25,27-31,37,42-43,47,58-62H,22-24H2,1-11H3,(H,53,64)/b13-12+,20-19+,26-14-,52-21?
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 2.06E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair