UCSF

ZINC16697226

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 5th, 2008 18 Yes

Popular Name: tert-Butyl 6-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylate tert-Butyl 6-hydroxy-3,4-dihydro…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 158984-83-9 , [158984-83-9]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.27 4.82 -7.5 1 4 0 50 249.31 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 157-160° Oakwood Chemical
Purity 97% Matrix Scientific
melting_point 99 - 100 KeyOrganics
MP 99-100° Matrix Scientific
Purity >95% Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 1100 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1100 0.46 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

Analogs ( Draw Identity 99% 90% 80% 70% )