UCSF

ZINC53314424

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 22 Yes

Popular Name: Neamine Neamine

Find On: PubMed — Wikipedia — Google

CAS Number: 3947-65-7

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) -5.26 -14.91 -216.63 15 10 3 208 325.386 3 ↓
Hi High (pH 8-9.5) -5.26 -15.78 -44.61 13 10 1 205 323.37 3 ↓
Hi High (pH 8-9.5) -5.26 -15.37 -101.49 14 10 2 207 324.378 3 ↓
Hi High (pH 8-9.5) -5.26 -15.23 -124.75 14 10 2 207 324.378 3 ↓
Mid Mid (pH 6-8) -5.26 -14.53 -310.75 16 10 4 210 326.394 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.01e+02 g/l DrugBank-experimental
PUBCHEM_PATENT_ID EP0048613A1; EP0048614A1; EP0173259A2; EP0173259B1; EP0229384B1; EP0266370A1; EP0331788B1; EP0334950B1; EP0338173A1; EP0338173B1; EP0344981B1; EP0374450B1; EP0395476A2; EP0445563B1; EP0450876B1; EP0456347A1; EP0456347B2; EP0546179A1; EP0546179B1; EP056217 IBM Patent Data
UniProt Database Links NEOG_STRFR; NEON_STRFR; RR5_SPIOL; RS17_ECOLI ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TARB1-1-E TAR RNA Binding Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.32 Binding ≤ 10μM
TRBP2-1-E TAR RNA Binding Protein 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.32 Binding ≤ 10μM
Z100263-1-O Ribosomal RNA A-site (cluster #1 Of 1), Other Other 7800 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100263 Z100263 Ribosomal RNA A-site 5000 0.34 Binding ≤ 10μM
TARB1_HUMAN Q13395 TAR RNA Binding Protein 1, Human 10000 0.32 Binding ≤ 10μM
TRBP2_HUMAN Q15633 TAR RNA Binding Protein 2, Human 10000 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
MicroRNA (miRNA) biogenesis
Small interfering RNA (siRNA) biogenesis

Rings

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