UCSF

ZINC03806238

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 18 No

Popular Name: 1,4-PB-ITUdihydrobromide 1,4-PB-ITUdihydrobromide

Find On: PubMed — Wikipedia — Google

CAS Number: 157254-60-9

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) 1.50 4.12 -69.89 8 4 2 103 284.454 8 ↓
Hi High (pH 8-9.5) 1.50 4.24 -34.43 7 4 1 101 283.446 8 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.03e-02 g/l DrugBank-experimental

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 16 0.61 Binding ≤ 10μM
Z80166-3-O HT-29 (Colon Adenocarcinoma Cells) (cluster #3 Of 12), Other Other 2400 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 16 0.61 Binding ≤ 1μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 16 0.61 Binding ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 2400 0.44 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.