UCSF

ZINC56834472

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 35 No

Popular Name: N-[(2S,3S,3aR,6R,7aS)-3,6-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,2'-BLAH] N-[(2S,3S,3aR,6R,7aS)-3,6-tetram…

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

    None

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) 5.73 9.11 -50.2 3 5 1 72 505.789 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SMO-1-E Smoothened Homolog (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SMO_HUMAN Q99835 Smoothened Homolog, Human 1.4 0.35 Binding ≤ 1μM
SMO_HUMAN Q99835 Smoothened Homolog, Human 1.4 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class B/2 (Secretin family receptors)

Rings

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

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