UCSF

ZINC13671807

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 33 Yes

Popular Name: 4-[2-(ethyl-dimethyl-oxo-BLAHyl)ethoxy]-3-methyl-benzoic 4-[2-(ethyl-dimethyl-oxo-BLAHyl)…

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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) 3.72 11.86 -60.91 0 8 -1 102 445.499 6 ↓
Lo Low (pH 4.5-6) 3.72 12.17 -78.39 1 8 0 103 446.507 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 33 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 1.3 0.38 Binding ≤ 1μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 1.3 0.38 Binding ≤ 10μM

Rings

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

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