UCSF

ZINC29039133

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 10 No

Popular Name: 2-Bromo-3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine 2-Bromo-3a,4,5,6,7,7a-hexahydrot…

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CAS Number: 1222669-39-7

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) 1.60 4.42 -48.96 2 1 1 17 221.143 0 ↓
Hi High (pH 8-9.5) 1.60 3 -3.69 1 1 0 12 220.135 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-3-E Phenylethanolamine N-methyltransferase (cluster #3 Of 3), Eukaryotic Eukaryotes 1200 0.83 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNMT_HUMAN P11086 Phenylethanolamine N-methyltransferase, Human 1200 0.83 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Catecholamine biosynthesis

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

No pre-computed analogs available. Try a structural similarity search.