UCSF

ZINC19851381

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 11th, 2008 7 No

Popular Name: 2-Aminoethyl carbamimidothioate dihydrobromide 2-Aminoethyl carbamimidothioate …

Find On: PubMed — Wikipedia — Google

CAS Numbers: 151-16-6 , 56-10-0 , [56-10-0]

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) -1.28 -2.12 -97.2 7 3 2 79 121.209 3 ↓
Hi High (pH 8-9.5) -1.28 -2.01 -46.96 6 3 1 78 120.201 3 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 190-192? Alfa-Aesar
Melting_Point 190-192° Alfa-Aesar
MP 195 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
therap NOS inhibitor MicroSource Spectrum

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 1800 1.15 Binding ≤ 10μM
Z50425-13-O Plasmodium Falciparum (cluster #13 Of 22), Other Other 10000 1.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 1800 1.15 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 1.00 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nitric oxide stimulates guanylate cyclase
Phagosomal maturation (early endosomal stage)

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