BDBM50530258 CHEMBL4437555
SMILES: COc1cc2ncnc(N3CCOCC3)c2cc1OCCNc1nc2ccccc2s1
InChI Key: InChIKey=TYMCCWJEDPSKIP-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 = 50530258 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 |
3',5'-cyclic phosphodiesterase
(Homo sapiens (Human)) | BDBM50530258
(CHEMBL4437555)Show SMILES COc1cc2ncnc(N3CCOCC3)c2cc1OCCNc1nc2ccccc2s1 Show InChI InChI=1S/C22H23N5O3S/c1-28-18-13-17-15(21(25-14-24-17)27-7-10-29-11-8-27)12-19(18)30-9-6-23-22-26-16-4-2-3-5-20(16)31-22/h2-5,12-14H,6-11H2,1H3,(H,23,26) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Sun Yat-Sen University
Curated by ChEMBL
| Assay Description Inhibition of PDE10 (unknown origin) |
J Med Chem 62: 2099-2111 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01763 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
3',5'-cyclic phosphodiesterase
(Homo sapiens (Human)) | BDBM50530258
(CHEMBL4437555)Show SMILES COc1cc2ncnc(N3CCOCC3)c2cc1OCCNc1nc2ccccc2s1 Show InChI InChI=1S/C22H23N5O3S/c1-28-18-13-17-15(21(25-14-24-17)27-7-10-29-11-8-27)12-19(18)30-9-6-23-22-26-16-4-2-3-5-20(16)31-22/h2-5,12-14H,6-11H2,1H3,(H,23,26) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Sun Yat-Sen University
Curated by ChEMBL
| Assay Description Inhibition of PDE10 (unknown origin) |
J Med Chem 62: 2099-2111 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01763 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |