UCSF

ZINC00389827

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 6th, 2005 13 Yes

Popular Name: (S)-(+)-2-(Anilinomethyl)pyrrolidine (S)-(+)-2-(Anilinomethyl)pyrroli…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1177271-46-3 , 64030-44-0 , 68295-45-4

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) 1.97 4.63 -38.11 3 2 1 29 177.271 3 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 120-122?/2mm Alfa-Aesar
Boiling_Point 120-122°/2mm Alfa-Aesar
BP [°C] 126 (p=0.75 torr) Acros Organics
BP 126 / 1 TCI
Mp [°C] 19 Acros Organics
H phrase H314: Causes severe skin burns and eye damage Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P310: Immediately call a POISON CENTER or doctor/physician; P303 + P361 + P353: IF ON SKIN (or hair): T Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 5086 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 5086 0.57 Binding ≤ 10μM

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