UCSF

ZINC04834691

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 6th, 2006 28 No

Popular Name: 3-[2-[(2-hydroxyphenyl)methyleneaminoamino]thiazol-4-yl]-6-methoxy-chromen-2-one 3-[2-[(2-hydroxyphenyl)methylene…

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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) 3.94 7.92 -13.21 2 7 0 97 393.424 5 ↓
Hi High (pH 8-9.5) 3.94 8.69 -50.55 1 7 -1 100 392.416 5 ↓
Mid Mid (pH 6-8) 3.94 8.23 -42.43 3 7 1 99 394.432 5 ↓
Lo Low (pH 4.5-6) 3.94 8.28 -33.98 3 7 1 98 394.432 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 10000 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 10000 0.25 Binding ≤ 10μM

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

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