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.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 50030765   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Tubulin (Sus scrofa (Pig))	BDBM50030765 (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-	PDB UniProtKB/SwissProt GoogleScholar	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Tubulin beta chain (Sus scrofa)	BDBM50030765 (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-	PDB UniProtKB/SwissProt GoogleScholar	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.06E+3	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1021/jm2009088 BindingDB Entry DOI: 10.7270/Q20R9S8Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50030765 (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-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	Purchase PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/j.bmc.2018.08.009 BindingDB Entry DOI: 10.7270/Q23X899N
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50030765 (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-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.81E+3	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/j.bmc.2018.08.009 BindingDB Entry DOI: 10.7270/Q23X899N
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50030765 (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-	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar	Purchase PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.24E+3	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/j.bmc.2018.08.009 BindingDB Entry DOI: 10.7270/Q23X899N
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50030765 (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-	PDB Reactome pathway UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar	Purchase PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.84E+4	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/j.bmc.2018.08.009 BindingDB Entry DOI: 10.7270/Q23X899N
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50030765 (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-	PDB Reactome pathway UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar	Purchase PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/j.bmc.2018.08.009 BindingDB Entry DOI: 10.7270/Q23X899N
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50030765 (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-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	4.23E+3	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/j.bmc.2018.08.009 BindingDB Entry DOI: 10.7270/Q23X899N
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50030765 (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-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	Purchase PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	560	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/j.bmc.2018.08.009 BindingDB Entry DOI: 10.7270/Q23X899N
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50030765 (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-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	Purchase PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	530	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/j.bmc.2018.08.009 BindingDB Entry DOI: 10.7270/Q23X899N
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50030765 (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-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	Purchase PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/j.bmc.2018.08.009 BindingDB Entry DOI: 10.7270/Q23X899N
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50030765 (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-	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar	Purchase PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.02E+3	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/j.bmc.2018.08.009 BindingDB Entry DOI: 10.7270/Q23X899N
					More data for this Ligand-Target Pair
Tubulin beta chain (Sus scrofa)	BDBM50030765 (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-	PDB UniProtKB/SwissProt GoogleScholar	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.06E+3	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/j.bmc.2010.10.055 BindingDB Entry DOI: 10.7270/Q2WS8X2Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tubulin beta chain (Sus scrofa)	BDBM50030765 (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-	PDB UniProtKB/SwissProt GoogleScholar	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.06E+3	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/j.bmc.2010.03.037 BindingDB Entry DOI: 10.7270/Q2QR50Z5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tubulin beta chain (Sus scrofa)	BDBM50030765 (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-	PDB UniProtKB/SwissProt GoogleScholar	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)