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BDBM50241984 BASTADIN 6::CHEMBL505907::bastadin-6

SMILES: Oc1c(Br)cc2CCNC(=O)C(Cc3cc(Br)c(Oc4cc(CC(N=O)C(=O)NCCc5cc(Br)c(Oc1c2)c(Br)c5)cc(Br)c4O)c(Br)c3)N=O

InChI Key: InChIKey=GDQQKBZRPYUTRS-UHFFFAOYSA-N

Data: 7 IC50  1 EC50

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 8 hits for monomerid = 50241984   
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
Ryanodine receptor 1


(Homo sapiens (Human))
BDBM50241984
PNG
(BASTADIN 6 | CHEMBL505907 | bastadin-6)
Show SMILES Oc1c(Br)cc2CCNC(=O)C(Cc3cc(Br)c(Oc4cc(CC(N=O)C(=O)NCCc5cc(Br)c(Oc1c2)c(Br)c5)cc(Br)c4O)c(Br)c3)N=O
Show InChI InChI=1S/C34H26Br6N4O8/c35-19-5-16-2-4-42-33(47)25(43-49)11-17-9-23(39)32(24(40)10-17)52-28-14-18(8-20(36)30(28)46)12-26(44-50)34(48)41-3-1-15-6-21(37)31(22(38)7-15)51-27(13-16)29(19)45/h5-10,13-14,25-26,45-46H,1-4,11-12H2,(H,41,48)(H,42,47)
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n/an/an/an/a 2.60E+3n/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Displacement of [3H]ryanodine from RyR1 calcium channel in sarcoplasmic reticulum assessed as calcium mobilization


J Nat Prod 66: 112-4 (2003)


Article DOI: 10.1021/np020382h
BindingDB Entry DOI: 10.7270/Q2HM587T
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50241984
PNG
(BASTADIN 6 | CHEMBL505907 | bastadin-6)
Show SMILES Oc1c(Br)cc2CCNC(=O)C(Cc3cc(Br)c(Oc4cc(CC(N=O)C(=O)NCCc5cc(Br)c(Oc1c2)c(Br)c5)cc(Br)c4O)c(Br)c3)N=O
Show InChI InChI=1S/C34H26Br6N4O8/c35-19-5-16-2-4-42-33(47)25(43-49)11-17-9-23(39)32(24(40)10-17)52-28-14-18(8-20(36)30(28)46)12-26(44-50)34(48)41-3-1-15-6-21(37)31(22(38)7-15)51-27(13-16)29(19)45/h5-10,13-14,25-26,45-46H,1-4,11-12H2,(H,41,48)(H,42,47)
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n/an/a 3.60E+3n/an/an/an/an/an/a



Heinrich-Heine University

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclin-D1 (unknown origin)


J Nat Prod 76: 121-5 (2013)


Article DOI: 10.1021/np300764u
BindingDB Entry DOI: 10.7270/Q21N82F5
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50241984
PNG
(BASTADIN 6 | CHEMBL505907 | bastadin-6)
Show SMILES Oc1c(Br)cc2CCNC(=O)C(Cc3cc(Br)c(Oc4cc(CC(N=O)C(=O)NCCc5cc(Br)c(Oc1c2)c(Br)c5)cc(Br)c4O)c(Br)c3)N=O
Show InChI InChI=1S/C34H26Br6N4O8/c35-19-5-16-2-4-42-33(47)25(43-49)11-17-9-23(39)32(24(40)10-17)52-28-14-18(8-20(36)30(28)46)12-26(44-50)34(48)41-3-1-15-6-21(37)31(22(38)7-15)51-27(13-16)29(19)45/h5-10,13-14,25-26,45-46H,1-4,11-12H2,(H,41,48)(H,42,47)
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n/an/a 2.90E+3n/an/an/an/an/an/a



Heinrich-Heine University

Curated by ChEMBL


Assay Description
Inhibition of aurora-B (unknown origin)


J Nat Prod 76: 121-5 (2013)


Article DOI: 10.1021/np300764u
BindingDB Entry DOI: 10.7270/Q21N82F5
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50241984
PNG
(BASTADIN 6 | CHEMBL505907 | bastadin-6)
Show SMILES Oc1c(Br)cc2CCNC(=O)C(Cc3cc(Br)c(Oc4cc(CC(N=O)C(=O)NCCc5cc(Br)c(Oc1c2)c(Br)c5)cc(Br)c4O)c(Br)c3)N=O
Show InChI InChI=1S/C34H26Br6N4O8/c35-19-5-16-2-4-42-33(47)25(43-49)11-17-9-23(39)32(24(40)10-17)52-28-14-18(8-20(36)30(28)46)12-26(44-50)34(48)41-3-1-15-6-21(37)31(22(38)7-15)51-27(13-16)29(19)45/h5-10,13-14,25-26,45-46H,1-4,11-12H2,(H,41,48)(H,42,47)
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n/an/a 5.30E+3n/an/an/an/an/an/a



Heinrich-Heine University

Curated by ChEMBL


Assay Description
Inhibition of FLT3 (unknown origin)


J Nat Prod 76: 121-5 (2013)


Article DOI: 10.1021/np300764u
BindingDB Entry DOI: 10.7270/Q21N82F5
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (Human))
BDBM50241984
PNG
(BASTADIN 6 | CHEMBL505907 | bastadin-6)
Show SMILES Oc1c(Br)cc2CCNC(=O)C(Cc3cc(Br)c(Oc4cc(CC(N=O)C(=O)NCCc5cc(Br)c(Oc1c2)c(Br)c5)cc(Br)c4O)c(Br)c3)N=O
Show InChI InChI=1S/C34H26Br6N4O8/c35-19-5-16-2-4-42-33(47)25(43-49)11-17-9-23(39)32(24(40)10-17)52-28-14-18(8-20(36)30(28)46)12-26(44-50)34(48)41-3-1-15-6-21(37)31(22(38)7-15)51-27(13-16)29(19)45/h5-10,13-14,25-26,45-46H,1-4,11-12H2,(H,41,48)(H,42,47)
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n/an/a 4.80E+3n/an/an/an/an/an/a



Heinrich-Heine University

Curated by ChEMBL


Assay Description
Inhibition of COT (unknown origin)


J Nat Prod 76: 121-5 (2013)


Article DOI: 10.1021/np300764u
BindingDB Entry DOI: 10.7270/Q21N82F5
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50241984
PNG
(BASTADIN 6 | CHEMBL505907 | bastadin-6)
Show SMILES Oc1c(Br)cc2CCNC(=O)C(Cc3cc(Br)c(Oc4cc(CC(N=O)C(=O)NCCc5cc(Br)c(Oc1c2)c(Br)c5)cc(Br)c4O)c(Br)c3)N=O
Show InChI InChI=1S/C34H26Br6N4O8/c35-19-5-16-2-4-42-33(47)25(43-49)11-17-9-23(39)32(24(40)10-17)52-28-14-18(8-20(36)30(28)46)12-26(44-50)34(48)41-3-1-15-6-21(37)31(22(38)7-15)51-27(13-16)29(19)45/h5-10,13-14,25-26,45-46H,1-4,11-12H2,(H,41,48)(H,42,47)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Heinrich-Heine University

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin)


J Nat Prod 76: 121-5 (2013)


Article DOI: 10.1021/np300764u
BindingDB Entry DOI: 10.7270/Q21N82F5
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50241984
PNG
(BASTADIN 6 | CHEMBL505907 | bastadin-6)
Show SMILES Oc1c(Br)cc2CCNC(=O)C(Cc3cc(Br)c(Oc4cc(CC(N=O)C(=O)NCCc5cc(Br)c(Oc1c2)c(Br)c5)cc(Br)c4O)c(Br)c3)N=O
Show InChI InChI=1S/C34H26Br6N4O8/c35-19-5-16-2-4-42-33(47)25(43-49)11-17-9-23(39)32(24(40)10-17)52-28-14-18(8-20(36)30(28)46)12-26(44-50)34(48)41-3-1-15-6-21(37)31(22(38)7-15)51-27(13-16)29(19)45/h5-10,13-14,25-26,45-46H,1-4,11-12H2,(H,41,48)(H,42,47)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Heinrich-Heine University

Curated by ChEMBL


Assay Description
Inhibition of ERBB2 (unknown origin)


J Nat Prod 76: 121-5 (2013)


Article DOI: 10.1021/np300764u
BindingDB Entry DOI: 10.7270/Q21N82F5
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50241984
PNG
(BASTADIN 6 | CHEMBL505907 | bastadin-6)
Show SMILES Oc1c(Br)cc2CCNC(=O)C(Cc3cc(Br)c(Oc4cc(CC(N=O)C(=O)NCCc5cc(Br)c(Oc1c2)c(Br)c5)cc(Br)c4O)c(Br)c3)N=O
Show InChI InChI=1S/C34H26Br6N4O8/c35-19-5-16-2-4-42-33(47)25(43-49)11-17-9-23(39)32(24(40)10-17)52-28-14-18(8-20(36)30(28)46)12-26(44-50)34(48)41-3-1-15-6-21(37)31(22(38)7-15)51-27(13-16)29(19)45/h5-10,13-14,25-26,45-46H,1-4,11-12H2,(H,41,48)(H,42,47)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Heinrich-Heine University

Curated by ChEMBL


Assay Description
Inhibition of aurora-A (unknown origin)


J Nat Prod 76: 121-5 (2013)


Article DOI: 10.1021/np300764u
BindingDB Entry DOI: 10.7270/Q21N82F5
More data for this
Ligand-Target Pair