new BindingDB logo
myBDB logout

BDBM50088352 4-Dimethylamino-3,6,12-trihydroxy-6,10-dimethyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-naphthacene-2-carboxylic acid [4-(guanidino-imino-methyl)-piperazin-1-ylmethyl]-amide::CHEMBL292992::NSC-118695

SMILES: CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)C2C(=O)C(C(=O)NCN2CCN(CC2)C(N)=NC(N)=N)C1=O)C(=O)c1c(C)cccc1C3(C)O

InChI Key: InChIKey=NOIJIWMKMAOMDD-ZSZNXSTASA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50088352   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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)
BDBM50088352
PNG
(4-Dimethylamino-3,6,12-trihydroxy-6,10-dimethyl-1,...)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)C2C(=O)C(C(=O)NCN2CCN(CC2)C(N)=NC(N)=N)C1=O)C(=O)c1c(C)cccc1C3(C)O |w:26.28|
Show InChI InChI=1S/C30H40N8O6/c1-14-6-5-7-16-18(14)23(39)20-17(30(16,2)44)12-15-19(24(20)40)25(41)21(26(42)22(15)36(3)4)27(43)34-13-37-8-10-38(11-9-37)29(33)35-28(31)32/h5-7,15,17,19-22,44H,8-13H2,1-4H3,(H,34,43)(H5,31,32,33,35)/t15-,17+,19?,20?,21?,22+,30?/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 900n/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
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088352
PNG
(4-Dimethylamino-3,6,12-trihydroxy-6,10-dimethyl-1,...)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)C2C(=O)C(C(=O)NCN2CCN(CC2)C(N)=NC(N)=N)C1=O)C(=O)c1c(C)cccc1C3(C)O |w:26.28|
Show InChI InChI=1S/C30H40N8O6/c1-14-6-5-7-16-18(14)23(39)20-17(30(16,2)44)12-15-19(24(20)40)25(41)21(26(42)22(15)36(3)4)27(43)34-13-37-8-10-38(11-9-37)29(33)35-28(31)32/h5-7,15,17,19-22,44H,8-13H2,1-4H3,(H,34,43)(H5,31,32,33,35)/t15-,17+,19?,20?,21?,22+,30?/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 300n/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