BDBM50323768 (S)-4-(3-HYDROXYPHENYL)-2-THIOXO-1,2,3,4,7,8-HEXAHYDROQUINAZOLIN-5(6H)-ONE::(S)-enastron::CHEMBL1213954

SMILES: Oc1cccc(c1)[C@@H]1NC(=S)N=C2CCCC(=O)C12

InChI Key: InChIKey=PBBDLMCRRYZXJU-ABLWVSNPSA-N

Data: 3 IC50

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 3 hits for monomerid = 50323768   

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
Kinesin-like protein 1 (Homo sapiens (Human))	BDBM50323768 ((S)-4-(3-HYDROXYPHENYL)-2-THIOXO-1,2,3,4,7,8-HEXAH...) Show SMILES Oc1cccc(c1)[C@@H]1NC(=S)N=C2CCCC(=O)C12 |r,t:12| Show InChI InChI=1S/C14H14N2O2S/c17-9-4-1-3-8(7-9)13-12-10(15-14(19)16-13)5-2-6-11(12)18/h1,3-4,7,12-13,17H,2,5-6H2,(H,16,19)/t12?,13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute for Cancer Research Curated by ChEMBL					Assay Description Inhibition of human kinesin Eg5				J Med Chem 53: 5676-83 (2010) Article DOI: 10.1021/jm100421n BindingDB Entry DOI: 10.7270/Q2T72HNZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Kinesin-like protein 1 (Homo sapiens (Human))	BDBM50323768 ((S)-4-(3-HYDROXYPHENYL)-2-THIOXO-1,2,3,4,7,8-HEXAH...) Show SMILES Oc1cccc(c1)[C@@H]1NC(=S)N=C2CCCC(=O)C12 |r,t:12| Show InChI InChI=1S/C14H14N2O2S/c17-9-4-1-3-8(7-9)13-12-10(15-14(19)16-13)5-2-6-11(12)18/h1,3-4,7,12-13,17H,2,5-6H2,(H,16,19)/t12?,13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boston University Curated by ChEMBL					Assay Description Inhibition of Kinesin Eg5 (unknown origin)				J Med Chem 62: 10005-10025 (2019) Article DOI: 10.1021/acs.jmedchem.8b01732
					More data for this Ligand-Target Pair				3D Structure (crystal)
Kinesin-like protein 1 (Homo sapiens (Human))	BDBM50323768 ((S)-4-(3-HYDROXYPHENYL)-2-THIOXO-1,2,3,4,7,8-HEXAH...) Show SMILES Oc1cccc(c1)[C@@H]1NC(=S)N=C2CCCC(=O)C12 |r,t:12| Show InChI InChI=1S/C14H14N2O2S/c17-9-4-1-3-8(7-9)13-12-10(15-14(19)16-13)5-2-6-11(12)18/h1,3-4,7,12-13,17H,2,5-6H2,(H,16,19)/t12?,13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Cairo University Curated by ChEMBL					Assay Description Inhibition of Eg5 (unknown origin)				Eur J Med Chem 62: 614-31 (2013) Article DOI: 10.1016/j.ejmech.2013.01.031 BindingDB Entry DOI: 10.7270/Q2KH0PP9
					More data for this Ligand-Target Pair				3D Structure (crystal)