BDBM50520178 CHEMBL4468642

SMILES: COc1cc(cc(OC)c1OC)C(=O)c1cccc(n1)-c1ccc(C)c(O)c1

InChI Key: InChIKey=BTWMVPMEPRQKQD-UHFFFAOYSA-N

Data: 1 IC50  1 Kd

PDB links: 1 PDB ID matches 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 2 hits for monomerid = 50520178   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Tubulin beta chain (Sus scrofa)	BDBM50520178 (CHEMBL4468642) Show SMILES COc1cc(cc(OC)c1OC)C(=O)c1cccc(n1)-c1ccc(C)c(O)c1 Show InChI InChI=1S/C22H21NO5/c1-13-8-9-14(10-18(13)24)16-6-5-7-17(23-16)21(25)15-11-19(26-2)22(28-4)20(12-15)27-3/h5-12,24H,1-4H3	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Tennessee Health Science Center Curated by ChEMBL					Assay Description Inhibition of porcine brain tubulin polymerization measured at 30 secs interval for 65 mins by spectrophotometric method				J Med Chem 63: 827-846 (2020) Article DOI: 10.1021/acs.jmedchem.9b01815
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tubulin beta chain (Sus scrofa)	BDBM50520178 (CHEMBL4468642) Show SMILES COc1cc(cc(OC)c1OC)C(=O)c1cccc(n1)-c1ccc(C)c(O)c1 Show InChI InChI=1S/C22H21NO5/c1-13-8-9-14(10-18(13)24)16-6-5-7-17(23-16)21(25)15-11-19(26-2)22(28-4)20(12-15)27-3/h5-12,24H,1-4H3	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	2.66E+3	n/a	n/a	n/a	n/a	n/a
University of Tennessee Health Science Center Curated by ChEMBL					Assay Description Binding affinity to porcine brain tubulin polymerization by surface plasmon analysis analysis				J Med Chem 63: 827-846 (2020) Article DOI: 10.1021/acs.jmedchem.9b01815
					More data for this Ligand-Target Pair				3D Structure (crystal)