BDBM50220964 1-[3-((3R,3aR)-2-acetyl-8-fluoro-3-phenyl-3a,4-dihydro-3H-5-oxa-1,9b-diaza-cyclopenta[a]naphthalen-3-yl)-propyl]-4-methyl-[1,4]diazepan-5-one::CHEMBL251142
SMILES: CN1CCN(CCC[C@]2([C@@H]3COc4ccc(F)cc4N3N=C2C(C)=O)c2ccccc2)CCC1=O
InChI Key: InChIKey=SDWJBJHQWZLCOE-RPLLCQBOSA-N
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
Found 2 hits for monomerid = 50220964 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)) | BDBM50220964
(1-[3-((3R,3aR)-2-acetyl-8-fluoro-3-phenyl-3a,4-dih...)Show SMILES CN1CCN(CCC[C@]2([C@@H]3COc4ccc(F)cc4N3N=C2C(C)=O)c2ccccc2)CCC1=O |c:22| Show InChI InChI=1S/C27H31FN4O3/c1-19(33)26-27(20-7-4-3-5-8-20,12-6-13-31-14-11-25(34)30(2)15-16-31)24-18-35-23-10-9-21(28)17-22(23)32(24)29-26/h3-5,7-10,17,24H,6,11-16,18H2,1-2H3/t24-,27+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of kinesin spindle protein |
Bioorg Med Chem Lett 17: 5671-6 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.067 BindingDB Entry DOI: 10.7270/Q261101N |
More data for this Ligand-Target Pair | 3D Structure (docked) |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50220964
(1-[3-((3R,3aR)-2-acetyl-8-fluoro-3-phenyl-3a,4-dih...)Show SMILES CN1CCN(CCC[C@]2([C@@H]3COc4ccc(F)cc4N3N=C2C(C)=O)c2ccccc2)CCC1=O |c:22| Show InChI InChI=1S/C27H31FN4O3/c1-19(33)26-27(20-7-4-3-5-8-20,12-6-13-31-14-11-25(34)30(2)15-16-31)24-18-35-23-10-9-21(28)17-22(23)32(24)29-26/h3-5,7-10,17,24H,6,11-16,18H2,1-2H3/t24-,27+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 9.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of hERG expressed in HEK cells |
Bioorg Med Chem Lett 17: 5671-6 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.067 BindingDB Entry DOI: 10.7270/Q261101N |
More data for this Ligand-Target Pair | |