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BDBM50044670 CHEMBL3353359::US9907800, Example A147

SMILES: CN1CCN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)CC1

InChI Key: InChIKey=GHVNNCGXWGZXJH-IOSYMZPVNA-N

Data: 11 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 11 hits for monomerid = 50044670   
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
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50044670
PNG
(CHEMBL3353359 | US9907800, Example A147)
Show SMILES CN1CCN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)CC1
Show InChI InChI=1/C31H31N5O/c1-35-14-16-36(17-15-35)20-22-8-6-21(7-9-22)10-13-27-24-12-11-23(18-29(24)34-33-27)26-19-31(26)25-4-2-3-5-28(25)32-30(31)37/h2-13,18,26H,14-17,19-20H2,1H3,(H,32,37)(H,33,34)/b13-10+/t26-,31-/s2
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n/an/a>1.00E+3n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) using MFC substrate after 30 mins by fluorescence assay


J Med Chem 58: 130-46 (2015)


Article DOI: 10.1021/jm5005336
BindingDB Entry DOI: 10.7270/Q2125V9W
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50044670
PNG
(CHEMBL3353359 | US9907800, Example A147)
Show SMILES CN1CCN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)CC1
Show InChI InChI=1/C31H31N5O/c1-35-14-16-36(17-15-35)20-22-8-6-21(7-9-22)10-13-27-24-12-11-23(18-29(24)34-33-27)26-19-31(26)25-4-2-3-5-28(25)32-30(31)37/h2-13,18,26H,14-17,19-20H2,1H3,(H,32,37)(H,33,34)/b13-10+/t26-,31-/s2
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n/an/a 180n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of AURKB (unknown origin) by FRET-based homogeneous assay


J Med Chem 58: 130-46 (2015)


Article DOI: 10.1021/jm5005336
BindingDB Entry DOI: 10.7270/Q2125V9W
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50044670
PNG
(CHEMBL3353359 | US9907800, Example A147)
Show SMILES CN1CCN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)CC1
Show InChI InChI=1/C31H31N5O/c1-35-14-16-36(17-15-35)20-22-8-6-21(7-9-22)10-13-27-24-12-11-23(18-29(24)34-33-27)26-19-31(26)25-4-2-3-5-28(25)32-30(31)37/h2-13,18,26H,14-17,19-20H2,1H3,(H,32,37)(H,33,34)/b13-10+/t26-,31-/s2
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n/an/a>1.00E+3n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin) using CEC substrate after 15 mins by fluorescence assay


J Med Chem 58: 130-46 (2015)


Article DOI: 10.1021/jm5005336
BindingDB Entry DOI: 10.7270/Q2125V9W
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50044670
PNG
(CHEMBL3353359 | US9907800, Example A147)
Show SMILES CN1CCN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)CC1
Show InChI InChI=1/C31H31N5O/c1-35-14-16-36(17-15-35)20-22-8-6-21(7-9-22)10-13-27-24-12-11-23(18-29(24)34-33-27)26-19-31(26)25-4-2-3-5-28(25)32-30(31)37/h2-13,18,26H,14-17,19-20H2,1H3,(H,32,37)(H,33,34)/b13-10+/t26-,31-/s2
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n/an/a>1.00E+3n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) using MFC substrate after 45 mins by fluorescence assay


J Med Chem 58: 130-46 (2015)


Article DOI: 10.1021/jm5005336
BindingDB Entry DOI: 10.7270/Q2125V9W
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50044670
PNG
(CHEMBL3353359 | US9907800, Example A147)
Show SMILES CN1CCN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)CC1
Show InChI InChI=1/C31H31N5O/c1-35-14-16-36(17-15-35)20-22-8-6-21(7-9-22)10-13-27-24-12-11-23(18-29(24)34-33-27)26-19-31(26)25-4-2-3-5-28(25)32-30(31)37/h2-13,18,26H,14-17,19-20H2,1H3,(H,32,37)(H,33,34)/b13-10+/t26-,31-/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin) using AMMC substrate after 45 mins by fluorescence assay


J Med Chem 58: 130-46 (2015)


Article DOI: 10.1021/jm5005336
BindingDB Entry DOI: 10.7270/Q2125V9W
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50044670
PNG
(CHEMBL3353359 | US9907800, Example A147)
Show SMILES CN1CCN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)CC1
Show InChI InChI=1/C31H31N5O/c1-35-14-16-36(17-15-35)20-22-8-6-21(7-9-22)10-13-27-24-12-11-23(18-29(24)34-33-27)26-19-31(26)25-4-2-3-5-28(25)32-30(31)37/h2-13,18,26H,14-17,19-20H2,1H3,(H,32,37)(H,33,34)/b13-10+/t26-,31-/s2
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n/an/a 550n/an/an/an/an/an/a



University Health Network

US Patent


Assay Description
Aurora B inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instr...


US Patent US9907800 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50044670
PNG
(CHEMBL3353359 | US9907800, Example A147)
Show SMILES CN1CCN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)CC1
Show InChI InChI=1/C31H31N5O/c1-35-14-16-36(17-15-35)20-22-8-6-21(7-9-22)10-13-27-24-12-11-23(18-29(24)34-33-27)26-19-31(26)25-4-2-3-5-28(25)32-30(31)37/h2-13,18,26H,14-17,19-20H2,1H3,(H,32,37)(H,33,34)/b13-10+/t26-,31-/s2
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n/an/a 120n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay


J Med Chem 58: 130-46 (2015)


Article DOI: 10.1021/jm5005336
BindingDB Entry DOI: 10.7270/Q2125V9W
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50044670
PNG
(CHEMBL3353359 | US9907800, Example A147)
Show SMILES CN1CCN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)CC1
Show InChI InChI=1/C31H31N5O/c1-35-14-16-36(17-15-35)20-22-8-6-21(7-9-22)10-13-27-24-12-11-23(18-29(24)34-33-27)26-19-31(26)25-4-2-3-5-28(25)32-30(31)37/h2-13,18,26H,14-17,19-20H2,1H3,(H,32,37)(H,33,34)/b13-10+/t26-,31-/s2
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n/an/a 120n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR (unknown origin) by FRET-based homogeneous assay


J Med Chem 58: 130-46 (2015)


Article DOI: 10.1021/jm5005336
BindingDB Entry DOI: 10.7270/Q2125V9W
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50044670
PNG
(CHEMBL3353359 | US9907800, Example A147)
Show SMILES CN1CCN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)CC1
Show InChI InChI=1/C31H31N5O/c1-35-14-16-36(17-15-35)20-22-8-6-21(7-9-22)10-13-27-24-12-11-23(18-29(24)34-33-27)26-19-31(26)25-4-2-3-5-28(25)32-30(31)37/h2-13,18,26H,14-17,19-20H2,1H3,(H,32,37)(H,33,34)/b13-10+/t26-,31-/s2
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n/an/a 2.40n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in Escherichia coli incubated for 30 mins by ELISA method


J Med Chem 58: 130-46 (2015)


Article DOI: 10.1021/jm5005336
BindingDB Entry DOI: 10.7270/Q2125V9W
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50044670
PNG
(CHEMBL3353359 | US9907800, Example A147)
Show SMILES CN1CCN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)CC1
Show InChI InChI=1/C31H31N5O/c1-35-14-16-36(17-15-35)20-22-8-6-21(7-9-22)10-13-27-24-12-11-23(18-29(24)34-33-27)26-19-31(26)25-4-2-3-5-28(25)32-30(31)37/h2-13,18,26H,14-17,19-20H2,1H3,(H,32,37)(H,33,34)/b13-10+/t26-,31-/s2
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n/an/a<100n/an/an/an/an/an/a



University Health Network

US Patent


Assay Description
PLK4 activity was measured using an indirect ELISA detection system. Dephosphorylated GST-PLK4 (4 nM) was incubated in the presence of 15 μM ATP...


US Patent US9907800 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50044670
PNG
(CHEMBL3353359 | US9907800, Example A147)
Show SMILES CN1CCN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)CC1
Show InChI InChI=1/C31H31N5O/c1-35-14-16-36(17-15-35)20-22-8-6-21(7-9-22)10-13-27-24-12-11-23(18-29(24)34-33-27)26-19-31(26)25-4-2-3-5-28(25)32-30(31)37/h2-13,18,26H,14-17,19-20H2,1H3,(H,32,37)(H,33,34)/b13-10+/t26-,31-/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using BFC substrate after 30 mins by fluorescence assay


J Med Chem 58: 130-46 (2015)


Article DOI: 10.1021/jm5005336
BindingDB Entry DOI: 10.7270/Q2125V9W
More data for this
Ligand-Target Pair