UCSF

ZINC16983019

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 11th, 2008 12 No

Popular Name: LS-126225 LS-126225

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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) 1.72 4.38 -32.8 4 2 1 52 181.284 4 ↓
Hi High (pH 8-9.5) 1.72 4.4 -5.32 3 2 0 50 180.276 4 ↓

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 800 0.71 Binding ≤ 10μM
Z80166-3-O HT-29 (Colon Adenocarcinoma Cells) (cluster #3 Of 12), Other Other 4720 0.62 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 800 0.71 Binding ≤ 1μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 800 0.71 Binding ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 4720 0.62 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% )

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