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BDBM50131843 CHEMBL3633152

SMILES: COc1cc(OCCN(C)C)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C=C)c3)c2n1

InChI Key: InChIKey=RGZXAQQHXALOBL-UHFFFAOYSA-N

Data: 1 IC50  12 Kd

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 13 hits for monomerid = 50131843   
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
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50131843
PNG
(CHEMBL3633152)
Show SMILES COc1cc(OCCN(C)C)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C=C)c3)c2n1
Show InChI InChI=1S/C28H30N6O4/c1-6-25(35)30-19-8-7-9-20(15-19)34-26(36)14-18(2)22-17-29-28(32-27(22)34)31-23-11-10-21(16-24(23)37-5)38-13-12-33(3)4/h6-11,14-17H,1,12-13H2,2-5H3,(H,30,35)(H,29,31,32)
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n/an/a 1.05E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity against delta opioid receptor in mouse hot plate test


ACS Med Chem Lett 6: 987-92 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00193
BindingDB Entry DOI: 10.7270/Q21C1ZPN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens)
BDBM50131843
PNG
(CHEMBL3633152)
Show SMILES COc1cc(OCCN(C)C)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C=C)c3)c2n1
Show InChI InChI=1S/C28H30N6O4/c1-6-25(35)30-19-8-7-9-20(15-19)34-26(36)14-18(2)22-17-29-28(32-27(22)34)31-23-11-10-21(16-24(23)37-5)38-13-12-33(3)4/h6-11,14-17H,1,12-13H2,2-5H3,(H,30,35)(H,29,31,32)
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n/an/an/a 320n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity against delta opioid receptor in mouse hot plate test


ACS Med Chem Lett 6: 987-92 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00193
BindingDB Entry DOI: 10.7270/Q21C1ZPN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50131843
PNG
(CHEMBL3633152)
Show SMILES COc1cc(OCCN(C)C)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C=C)c3)c2n1
Show InChI InChI=1S/C28H30N6O4/c1-6-25(35)30-19-8-7-9-20(15-19)34-26(36)14-18(2)22-17-29-28(32-27(22)34)31-23-11-10-21(16-24(23)37-5)38-13-12-33(3)4/h6-11,14-17H,1,12-13H2,2-5H3,(H,30,35)(H,29,31,32)
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n/an/an/a 290n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity against delta opioid receptor in mouse hot plate test


ACS Med Chem Lett 6: 987-92 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00193
BindingDB Entry DOI: 10.7270/Q21C1ZPN
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50131843
PNG
(CHEMBL3633152)
Show SMILES COc1cc(OCCN(C)C)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C=C)c3)c2n1
Show InChI InChI=1S/C28H30N6O4/c1-6-25(35)30-19-8-7-9-20(15-19)34-26(36)14-18(2)22-17-29-28(32-27(22)34)31-23-11-10-21(16-24(23)37-5)38-13-12-33(3)4/h6-11,14-17H,1,12-13H2,2-5H3,(H,30,35)(H,29,31,32)
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n/an/an/a 220n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity against delta opioid receptor in mouse hot plate test


ACS Med Chem Lett 6: 987-92 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00193
BindingDB Entry DOI: 10.7270/Q21C1ZPN
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50131843
PNG
(CHEMBL3633152)
Show SMILES COc1cc(OCCN(C)C)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C=C)c3)c2n1
Show InChI InChI=1S/C28H30N6O4/c1-6-25(35)30-19-8-7-9-20(15-19)34-26(36)14-18(2)22-17-29-28(32-27(22)34)31-23-11-10-21(16-24(23)37-5)38-13-12-33(3)4/h6-11,14-17H,1,12-13H2,2-5H3,(H,30,35)(H,29,31,32)
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n/an/an/a 0.960n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity against delta opioid receptor in mouse hot plate test


ACS Med Chem Lett 6: 987-92 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00193
BindingDB Entry DOI: 10.7270/Q21C1ZPN
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM50131843
PNG
(CHEMBL3633152)
Show SMILES COc1cc(OCCN(C)C)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C=C)c3)c2n1
Show InChI InChI=1S/C28H30N6O4/c1-6-25(35)30-19-8-7-9-20(15-19)34-26(36)14-18(2)22-17-29-28(32-27(22)34)31-23-11-10-21(16-24(23)37-5)38-13-12-33(3)4/h6-11,14-17H,1,12-13H2,2-5H3,(H,30,35)(H,29,31,32)
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n/an/an/a 220n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity against delta opioid receptor in mouse hot plate test


ACS Med Chem Lett 6: 987-92 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00193
BindingDB Entry DOI: 10.7270/Q21C1ZPN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TXK (TXK)


(Homo sapiens (Human))
BDBM50131843
PNG
(CHEMBL3633152)
Show SMILES COc1cc(OCCN(C)C)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C=C)c3)c2n1
Show InChI InChI=1S/C28H30N6O4/c1-6-25(35)30-19-8-7-9-20(15-19)34-26(36)14-18(2)22-17-29-28(32-27(22)34)31-23-11-10-21(16-24(23)37-5)38-13-12-33(3)4/h6-11,14-17H,1,12-13H2,2-5H3,(H,30,35)(H,29,31,32)
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n/an/an/a 410n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity against delta opioid receptor in mouse hot plate test


ACS Med Chem Lett 6: 987-92 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00193
BindingDB Entry DOI: 10.7270/Q21C1ZPN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50131843
PNG
(CHEMBL3633152)
Show SMILES COc1cc(OCCN(C)C)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C=C)c3)c2n1
Show InChI InChI=1S/C28H30N6O4/c1-6-25(35)30-19-8-7-9-20(15-19)34-26(36)14-18(2)22-17-29-28(32-27(22)34)31-23-11-10-21(16-24(23)37-5)38-13-12-33(3)4/h6-11,14-17H,1,12-13H2,2-5H3,(H,30,35)(H,29,31,32)
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n/an/an/a 430n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity against delta opioid receptor in mouse hot plate test


ACS Med Chem Lett 6: 987-92 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00193
BindingDB Entry DOI: 10.7270/Q21C1ZPN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50131843
PNG
(CHEMBL3633152)
Show SMILES COc1cc(OCCN(C)C)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C=C)c3)c2n1
Show InChI InChI=1S/C28H30N6O4/c1-6-25(35)30-19-8-7-9-20(15-19)34-26(36)14-18(2)22-17-29-28(32-27(22)34)31-23-11-10-21(16-24(23)37-5)38-13-12-33(3)4/h6-11,14-17H,1,12-13H2,2-5H3,(H,30,35)(H,29,31,32)
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n/an/an/a 140n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity against delta opioid receptor in mouse hot plate test


ACS Med Chem Lett 6: 987-92 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00193
BindingDB Entry DOI: 10.7270/Q21C1ZPN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50131843
PNG
(CHEMBL3633152)
Show SMILES COc1cc(OCCN(C)C)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C=C)c3)c2n1
Show InChI InChI=1S/C28H30N6O4/c1-6-25(35)30-19-8-7-9-20(15-19)34-26(36)14-18(2)22-17-29-28(32-27(22)34)31-23-11-10-21(16-24(23)37-5)38-13-12-33(3)4/h6-11,14-17H,1,12-13H2,2-5H3,(H,30,35)(H,29,31,32)
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n/an/an/a 2.80E+3n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity against delta opioid receptor in mouse hot plate test


ACS Med Chem Lett 6: 987-92 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00193
BindingDB Entry DOI: 10.7270/Q21C1ZPN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50131843
PNG
(CHEMBL3633152)
Show SMILES COc1cc(OCCN(C)C)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C=C)c3)c2n1
Show InChI InChI=1S/C28H30N6O4/c1-6-25(35)30-19-8-7-9-20(15-19)34-26(36)14-18(2)22-17-29-28(32-27(22)34)31-23-11-10-21(16-24(23)37-5)38-13-12-33(3)4/h6-11,14-17H,1,12-13H2,2-5H3,(H,30,35)(H,29,31,32)
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n/an/an/a 30n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity against delta opioid receptor in mouse hot plate test


ACS Med Chem Lett 6: 987-92 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00193
BindingDB Entry DOI: 10.7270/Q21C1ZPN
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50131843
PNG
(CHEMBL3633152)
Show SMILES COc1cc(OCCN(C)C)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C=C)c3)c2n1
Show InChI InChI=1S/C28H30N6O4/c1-6-25(35)30-19-8-7-9-20(15-19)34-26(36)14-18(2)22-17-29-28(32-27(22)34)31-23-11-10-21(16-24(23)37-5)38-13-12-33(3)4/h6-11,14-17H,1,12-13H2,2-5H3,(H,30,35)(H,29,31,32)
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n/an/an/a 81n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity against delta opioid receptor in mouse hot plate test


ACS Med Chem Lett 6: 987-92 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00193
BindingDB Entry DOI: 10.7270/Q21C1ZPN
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4 (HER4)


(Homo sapiens (Human))
BDBM50131843
PNG
(CHEMBL3633152)
Show SMILES COc1cc(OCCN(C)C)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C=C)c3)c2n1
Show InChI InChI=1S/C28H30N6O4/c1-6-25(35)30-19-8-7-9-20(15-19)34-26(36)14-18(2)22-17-29-28(32-27(22)34)31-23-11-10-21(16-24(23)37-5)38-13-12-33(3)4/h6-11,14-17H,1,12-13H2,2-5H3,(H,30,35)(H,29,31,32)
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n/an/an/a 130n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity against delta opioid receptor in mouse hot plate test


ACS Med Chem Lett 6: 987-92 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00193
BindingDB Entry DOI: 10.7270/Q21C1ZPN
More data for this
Ligand-Target Pair