BDBM50236534 CHEMBL4091855
SMILES: COc1cc2CCN(C(c3cccnc3)c2cc1OC)C(=O)c1ccc(O)cc1O
InChI Key: InChIKey=CLPZEFHDKKRVHY-UHFFFAOYSA-N
Data: 2 Kd
PDB links: 1 PDB ID matches this monomer.
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
Found 2 hits for monomerid = 50236534 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 |
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
(Homo sapiens (Human)) | BDBM50236534
(CHEMBL4091855)Show SMILES COc1cc2CCN(C(c3cccnc3)c2cc1OC)C(=O)c1ccc(O)cc1O Show InChI InChI=1S/C23H22N2O5/c1-29-20-10-14-7-9-25(23(28)17-6-5-16(26)11-19(17)27)22(15-4-3-8-24-13-15)18(14)12-21(20)30-2/h3-6,8,10-13,22,26-27H,7,9H2,1-2H3 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | 0.0190 | n/a | n/a | n/a | n/a | n/a |
Vernalis (R&D) Ltd.
Curated by ChEMBL
| Assay Description Binding affinity to PDHK1 (unknown origin) by surface plasmon resonance method |
J Med Chem 60: 2271-2286 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01478 BindingDB Entry DOI: 10.7270/Q2XG9TDJ |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50236534
(CHEMBL4091855)Show SMILES COc1cc2CCN(C(c3cccnc3)c2cc1OC)C(=O)c1ccc(O)cc1O Show InChI InChI=1S/C23H22N2O5/c1-29-20-10-14-7-9-25(23(28)17-6-5-16(26)11-19(17)27)22(15-4-3-8-24-13-15)18(14)12-21(20)30-2/h3-6,8,10-13,22,26-27H,7,9H2,1-2H3 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | 0.290 | n/a | n/a | n/a | n/a | n/a |
Vernalis (R&D) Ltd.
Curated by ChEMBL
| Assay Description Binding affinity to HSP90A (unknown origin) by surface plasmon resonance method |
J Med Chem 60: 2271-2286 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01478 BindingDB Entry DOI: 10.7270/Q2XG9TDJ |
More data for this Ligand-Target Pair | |