UCSF

ZINC13551344

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 12 No

Popular Name: L-Thiocitrulline L-Thiocitrulline

Find On: PubMed — Wikipedia — Google

CAS Numbers: 156719-37-8 , 212051-53-1

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) -2.89 0.4 -54.94 6 5 0 106 191.256 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.00e+00 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-2-E Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic Eukaryotes 60 0.84 Binding ≤ 10μM
NOS2-7-E Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic Eukaryotes 3600 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS1_RAT P29476 Nitric-oxide Synthase, Brain, Rat 60 0.84 Binding ≤ 1μM
NOS2_MOUSE P29477 Nitric Oxide Synthase, Inducible, Mouse 3600 0.64 Binding ≤ 10μM
NOS1_RAT P29476 Nitric-oxide Synthase, Brain, Rat 60 0.84 Binding ≤ 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% )

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