UCSF

ZINC03806239

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Substance Information

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

Popular Name: 1,3-PBIT (dihydrobromide) 1,3-PBIT (dihydrobromide)

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CAS Number: 200716-66-1

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) 1.48 4.11 -76.6 8 4 2 103 284.454 8 ↓
Hi High (pH 8-9.5) 1.48 4.23 -33.95 7 4 1 101 283.446 8 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.07e-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 250 0.51 Binding ≤ 10μM
Z50425-13-O Plasmodium Falciparum (cluster #13 Of 22), Other Other 794 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 250 0.51 Binding ≤ 1μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 250 0.51 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 2511.88643 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.