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BDBM50055043 CHEMBL3323244

SMILES: [H][C@@]1(OC(=O)c2c1ccc(OC)c2OC)[C@]1([H])N(C)CCc2c(c3OCOc3c(OC)c12)-c1ccccc1OC

InChI Key: InChIKey=HDVWNBDSURGDIU-RPWUZVMVSA-N

Data: 3 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 3 hits for monomerid = 50055043   
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
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50055043
PNG
(CHEMBL3323244)
Show SMILES [H][C@@]1(OC(=O)c2c1ccc(OC)c2OC)[C@]1([H])N(C)CCc2c(c3OCOc3c(OC)c12)-c1ccccc1OC |r,wD:15.17,1.0,(20.04,-28.64,;21.39,-29.41,;22.64,-30.31,;22.16,-31.78,;23.07,-33.02,;20.62,-31.78,;20.15,-30.32,;18.65,-30.01,;17.62,-31.15,;18.11,-32.61,;17.08,-33.76,;15.58,-33.45,;19.61,-32.92,;20.09,-34.38,;19.06,-35.53,;21.38,-27.87,;22.7,-28.63,;22.72,-27.09,;24.06,-27.85,;22.72,-25.53,;21.37,-24.76,;20.03,-25.54,;18.69,-24.78,;17.37,-25.55,;15.89,-25.07,;14.98,-26.32,;15.89,-27.57,;17.36,-27.09,;18.7,-27.86,;18.69,-29.4,;17.36,-30.17,;20.04,-27.1,;18.69,-23.24,;20.02,-22.47,;20.02,-20.94,;18.68,-20.17,;17.35,-20.95,;17.35,-22.48,;16.03,-23.26,;14.69,-22.5,)|
Show InChI InChI=1S/C29H29NO8/c1-30-13-12-16-20(15-8-6-7-9-18(15)32-2)27-28(37-14-36-27)26(35-5)21(16)23(30)24-17-10-11-19(33-3)25(34-4)22(17)29(31)38-24/h6-11,23-24H,12-14H2,1-5H3/t23-,24+/m1/s1
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>4.00E+5n/an/an/an/an/an/a



University of Padova

Curated by ChEMBL


Assay Description
Displacement of [3H]colchicine from bovine brain tubulin assessed as rate of assembly after 10 mins by liquid scintillation counting


Eur J Med Chem 84: 476-90 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.050
BindingDB Entry DOI: 10.7270/Q2VH5QGD
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50055043
PNG
(CHEMBL3323244)
Show SMILES [H][C@@]1(OC(=O)c2c1ccc(OC)c2OC)[C@]1([H])N(C)CCc2c(c3OCOc3c(OC)c12)-c1ccccc1OC |r,wD:15.17,1.0,(20.04,-28.64,;21.39,-29.41,;22.64,-30.31,;22.16,-31.78,;23.07,-33.02,;20.62,-31.78,;20.15,-30.32,;18.65,-30.01,;17.62,-31.15,;18.11,-32.61,;17.08,-33.76,;15.58,-33.45,;19.61,-32.92,;20.09,-34.38,;19.06,-35.53,;21.38,-27.87,;22.7,-28.63,;22.72,-27.09,;24.06,-27.85,;22.72,-25.53,;21.37,-24.76,;20.03,-25.54,;18.69,-24.78,;17.37,-25.55,;15.89,-25.07,;14.98,-26.32,;15.89,-27.57,;17.36,-27.09,;18.7,-27.86,;18.69,-29.4,;17.36,-30.17,;20.04,-27.1,;18.69,-23.24,;20.02,-22.47,;20.02,-20.94,;18.68,-20.17,;17.35,-20.95,;17.35,-22.48,;16.03,-23.26,;14.69,-22.5,)|
Show InChI InChI=1S/C29H29NO8/c1-30-13-12-16-20(15-8-6-7-9-18(15)32-2)27-28(37-14-36-27)26(35-5)21(16)23(30)24-17-10-11-19(33-3)25(34-4)22(17)29(31)38-24/h6-11,23-24H,12-14H2,1-5H3/t23-,24+/m1/s1
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>4.00E+5n/an/an/an/an/an/a



University of Padova

Curated by ChEMBL


Assay Description
Inhibition of bovine brain tubulin assessed as rate of assembly preincubated for 15 mins by turbidimetry


Eur J Med Chem 84: 476-90 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.050
BindingDB Entry DOI: 10.7270/Q2VH5QGD
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50055043
PNG
(CHEMBL3323244)
Show SMILES [H][C@@]1(OC(=O)c2c1ccc(OC)c2OC)[C@]1([H])N(C)CCc2c(c3OCOc3c(OC)c12)-c1ccccc1OC |r,wD:15.17,1.0,(20.04,-28.64,;21.39,-29.41,;22.64,-30.31,;22.16,-31.78,;23.07,-33.02,;20.62,-31.78,;20.15,-30.32,;18.65,-30.01,;17.62,-31.15,;18.11,-32.61,;17.08,-33.76,;15.58,-33.45,;19.61,-32.92,;20.09,-34.38,;19.06,-35.53,;21.38,-27.87,;22.7,-28.63,;22.72,-27.09,;24.06,-27.85,;22.72,-25.53,;21.37,-24.76,;20.03,-25.54,;18.69,-24.78,;17.37,-25.55,;15.89,-25.07,;14.98,-26.32,;15.89,-27.57,;17.36,-27.09,;18.7,-27.86,;18.69,-29.4,;17.36,-30.17,;20.04,-27.1,;18.69,-23.24,;20.02,-22.47,;20.02,-20.94,;18.68,-20.17,;17.35,-20.95,;17.35,-22.48,;16.03,-23.26,;14.69,-22.5,)|
Show InChI InChI=1S/C29H29NO8/c1-30-13-12-16-20(15-8-6-7-9-18(15)32-2)27-28(37-14-36-27)26(35-5)21(16)23(30)24-17-10-11-19(33-3)25(34-4)22(17)29(31)38-24/h6-11,23-24H,12-14H2,1-5H3/t23-,24+/m1/s1
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>4.00E+5n/an/an/an/an/an/a



University of Padova

Curated by ChEMBL


Assay Description
Inhibition of bovine brain tubulin assessed as extent of assembly preincubated for 15 mins by turbidimetry


Eur J Med Chem 84: 476-90 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.050
BindingDB Entry DOI: 10.7270/Q2VH5QGD
More data for this
Ligand-Target Pair