UCSF

ZINC15682449

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 29th, 2008 14 Yes

Popular Name: DNC008737 DNC008737

Find On: PubMed — Wikipedia — Google

CAS Number: 728944-69-2

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) -3.07 1.88 -42.53 6 5 0 106 199.254 7 ↓
Hi High (pH 8-9.5) -2.24 1.43 -53.82 5 5 0 106 199.254 7 ↓
Hi High (pH 8-9.5) -3.07 0.61 -116.68 7 5 1 107 200.262 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DDAH1-1-E N(G),N(G)-dimethylarginine Dimethylaminohydrolase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.57 Binding ≤ 10μM
NOS1-2-E Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic Eukaryotes 100 0.70 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 100 0.70 Binding ≤ 1μM
DDAH1_HUMAN O94760 N(G),N(G)-dimethylarginine Dimethylaminohydrolase 1, Human 2000 0.57 Binding ≤ 10μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 100 0.70 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.