BDBM50436695 CHEMBL2398642
SMILES: OC1CCN(CCOc2ccc(cc2)-c2cc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)CC1
InChI Key: InChIKey=WEVRAOPLGYJTLY-UHFFFAOYSA-N
Data: 2 IC50
PDB links: 1 PDB ID matches this monomer.
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
Found 2 hits for monomerid = 50436695 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 |
Aurora kinase A/Targeting protein for Xklp2
(Homo sapiens (Human)) | BDBM50436695
 (CHEMBL2398642)Show SMILES OC1CCN(CCOc2ccc(cc2)-c2cc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)CC1 Show InChI InChI=1S/C34H36N6O4/c41-28-15-18-40(19-16-28)20-21-43-29-12-8-25(9-13-29)31-22-30-32(36-23-37-33(30)44-31)35-17-14-24-6-10-27(11-7-24)39-34(42)38-26-4-2-1-3-5-26/h1-13,22-23,28,41H,14-21H2,(H,35,36,37)(H2,38,39,42) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a | n/a |
National Health Research Institutes
Curated by ChEMBL
| Assay Description Inhibition of Aurora kinase A (unknown origin) |
J Med Chem 56: 5247-60 (2014)
Article DOI: 10.1021/jm4006059 BindingDB Entry DOI: 10.7270/Q2J104K6 |
More data for this Ligand-Target Pair |  3D Structure (crystal) |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50436695
 (CHEMBL2398642)Show SMILES OC1CCN(CCOc2ccc(cc2)-c2cc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)CC1 Show InChI InChI=1S/C34H36N6O4/c41-28-15-18-40(19-16-28)20-21-43-29-12-8-25(9-13-29)31-22-30-32(36-23-37-33(30)44-31)35-17-14-24-6-10-27(11-7-24)39-34(42)38-26-4-2-1-3-5-26/h1-13,22-23,28,41H,14-21H2,(H,35,36,37)(H2,38,39,42) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
National Health Research Institutes
Curated by ChEMBL
| Assay Description Inhibition of Aurora kinase B (unknown origin) |
J Med Chem 56: 5247-60 (2014)
Article DOI: 10.1021/jm4006059 BindingDB Entry DOI: 10.7270/Q2J104K6 |
More data for this Ligand-Target Pair | |