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BDBM50030765 NPI-2358::PLINABULIN::Plinabulin

SMILES: CC(C)(C)c1[nH]cnc1\C=c1/[nH]c(=O)\c(=C\c2ccccc2)[nH]c1=O

InChI Key: InChIKey=UNRCMCRRFYFGFX-TYPNBTCFSA-N

Data: 11 IC50  4 Kd

PDB links: 4 PDB IDs match this monomer.

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 15 hits for monomerid = 50030765   
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
Tubulin


(Sus scrofa (Pig))
BDBM50030765
PNG
(NPI-2358 | PLINABULIN | Plinabulin)
Show SMILES CC(C)(C)c1[nH]cnc1\C=c1/[nH]c(=O)\c(=C\c2ccccc2)[nH]c1=O
Show InChI InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
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n/an/an/a 1.00E+3n/an/an/an/an/a



Tokyo University of Pharmacy and Life Sciences

Curated by ChEMBL


Assay Description
Binding affinity to porcine tubulin incubated for 1 hr by spectrofluorometry


ACS Med Chem Lett 5: 1094-8 (2014)


Article DOI: 10.1021/ml5001883
BindingDB Entry DOI: 10.7270/Q2R49SCP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tubulin beta chain


(Sus scrofa)
BDBM50030765
PNG
(NPI-2358 | PLINABULIN | Plinabulin)
Show SMILES CC(C)(C)c1[nH]cnc1\C=c1/[nH]c(=O)\c(=C\c2ccccc2)[nH]c1=O
Show InChI InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
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n/an/an/a 1.06E+3n/an/an/an/an/a



Tokyo University of Pharmacy and Life Sciences

Curated by ChEMBL


Assay Description
Binding affinity to porcine tubulin after 1 hr by spectrofluorometric analysis


J Med Chem 55: 1056-71 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50030765
PNG
(NPI-2358 | PLINABULIN | Plinabulin)
Show SMILES CC(C)(C)c1[nH]cnc1\C=c1/[nH]c(=O)\c(=C\c2ccccc2)[nH]c1=O
Show InChI InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
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n/an/a>5.00E+4n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis


Bioorg Med Chem 26: 4687-4692 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50030765
PNG
(NPI-2358 | PLINABULIN | Plinabulin)
Show SMILES CC(C)(C)c1[nH]cnc1\C=c1/[nH]c(=O)\c(=C\c2ccccc2)[nH]c1=O
Show InChI InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
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n/an/a 3.81E+3n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis


Bioorg Med Chem 26: 4687-4692 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50030765
PNG
(NPI-2358 | PLINABULIN | Plinabulin)
Show SMILES CC(C)(C)c1[nH]cnc1\C=c1/[nH]c(=O)\c(=C\c2ccccc2)[nH]c1=O
Show InChI InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
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n/an/a 1.24E+3n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis


Bioorg Med Chem 26: 4687-4692 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50030765
PNG
(NPI-2358 | PLINABULIN | Plinabulin)
Show SMILES CC(C)(C)c1[nH]cnc1\C=c1/[nH]c(=O)\c(=C\c2ccccc2)[nH]c1=O
Show InChI InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
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n/an/a 1.84E+4n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis


Bioorg Med Chem 26: 4687-4692 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50030765
PNG
(NPI-2358 | PLINABULIN | Plinabulin)
Show SMILES CC(C)(C)c1[nH]cnc1\C=c1/[nH]c(=O)\c(=C\c2ccccc2)[nH]c1=O
Show InChI InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
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n/an/a>5.00E+4n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis


Bioorg Med Chem 26: 4687-4692 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50030765
PNG
(NPI-2358 | PLINABULIN | Plinabulin)
Show SMILES CC(C)(C)c1[nH]cnc1\C=c1/[nH]c(=O)\c(=C\c2ccccc2)[nH]c1=O
Show InChI InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
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n/an/a 4.23E+3n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis


Bioorg Med Chem 26: 4687-4692 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50030765
PNG
(NPI-2358 | PLINABULIN | Plinabulin)
Show SMILES CC(C)(C)c1[nH]cnc1\C=c1/[nH]c(=O)\c(=C\c2ccccc2)[nH]c1=O
Show InChI InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
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n/an/a 560n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis


Bioorg Med Chem 26: 4687-4692 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50030765
PNG
(NPI-2358 | PLINABULIN | Plinabulin)
Show SMILES CC(C)(C)c1[nH]cnc1\C=c1/[nH]c(=O)\c(=C\c2ccccc2)[nH]c1=O
Show InChI InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
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n/an/a 530n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis


Bioorg Med Chem 26: 4687-4692 (2018)

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


(Homo sapiens (Human))
BDBM50030765
PNG
(NPI-2358 | PLINABULIN | Plinabulin)
Show SMILES CC(C)(C)c1[nH]cnc1\C=c1/[nH]c(=O)\c(=C\c2ccccc2)[nH]c1=O
Show InChI InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
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n/an/a>5.00E+4n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis


Bioorg Med Chem 26: 4687-4692 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50030765
PNG
(NPI-2358 | PLINABULIN | Plinabulin)
Show SMILES CC(C)(C)c1[nH]cnc1\C=c1/[nH]c(=O)\c(=C\c2ccccc2)[nH]c1=O
Show InChI InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
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n/an/a 1.02E+3n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis


Bioorg Med Chem 26: 4687-4692 (2018)

More data for this
Ligand-Target Pair
Tubulin beta chain


(Sus scrofa)
BDBM50030765
PNG
(NPI-2358 | PLINABULIN | Plinabulin)
Show SMILES CC(C)(C)c1[nH]cnc1\C=c1/[nH]c(=O)\c(=C\c2ccccc2)[nH]c1=O
Show InChI InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
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n/an/an/a 1.06E+3n/an/an/an/an/a



Tokyo University of Pharmacy and Life Sciences

Curated by ChEMBL


Assay Description
Binding affinity to porcine tubulin after 1 hr by spectrofluorometric analysis


Bioorg Med Chem 19: 595-602 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tubulin beta chain


(Sus scrofa)
BDBM50030765
PNG
(NPI-2358 | PLINABULIN | Plinabulin)
Show SMILES CC(C)(C)c1[nH]cnc1\C=c1/[nH]c(=O)\c(=C\c2ccccc2)[nH]c1=O
Show InChI InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
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n/an/an/a 1.06E+3n/an/an/an/an/a



Tokyo University of Pharmacy and Life Sciences

Curated by ChEMBL


Assay Description
Binding affinity to pig tubulin after 1 hr by fluorescence quenching analysis


Bioorg Med Chem 18: 3169-74 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tubulin beta chain


(Sus scrofa)
BDBM50030765
PNG
(NPI-2358 | PLINABULIN | Plinabulin)
Show SMILES CC(C)(C)c1[nH]cnc1\C=c1/[nH]c(=O)\c(=C\c2ccccc2)[nH]c1=O
Show InChI InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
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n/an/a 1.80E+3n/an/an/an/an/an/a



Tokyo University of Pharmacy and Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine tubulin polymerization by spectrophotometry


ACS Med Chem Lett 5: 1094-8 (2014)


Article DOI: 10.1021/ml5001883
BindingDB Entry DOI: 10.7270/Q2R49SCP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)