UCSF

ZINC13671651

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 23 Yes

Popular Name: 4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROPYL)-CHROMEN-2-ONE 4-HYDROXY-7-METHOXY-3-(1-PHENYL-…

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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) 4.13 9.15 -41.53 0 4 -1 63 309.341 4 ↓
Mid Mid (pH 6-8) 4.13 8.56 -17.44 1 4 0 60 310.349 4 ↓
Mid Mid (pH 6-8) 4.13 7.98 -11.99 1 4 0 60 310.349 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.96e-02 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 560 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 560 0.38 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 560 0.38 Binding ≤ 10μM

Rings

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

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