UCSF

ZINC01405687

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 17th, 2004 22 Yes

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-quinazolinamine N-(1,3-benzodioxol-5-ylmethyl)-7…

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CAS Number: 150450-73-0

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) 3.46 -2.02 -9.56 1 5 0 56 313.744 3 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 223 - 226 KeyOrganics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q864F1-1-E Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q864F1_PIG Q864F1 Phosphodiesterase 5, Pig 1100 0.38 Binding ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )

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