UCSF

ZINC05447539

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 2nd, 2006 13 Yes

Popular Name: 2,3-dihydroxy-6-propan-2-yl-cyclohepta-2,4,6-trien-1-one; 2-hydroxy-3-propan-2-yl-cyclohepta-2,4,6-trien-1-one; 2-hydroxy-5-propan-2-yl-cyclohepta-2,4,6-trien-1-one; 2-hydroxy-6-propan-2-yl-cyclohepta-2,4,6-trien-1-one; nsc73300 2,3-dihydroxy-6-propan-2-yl-cycl…

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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) 1.58 3.83 -46.25 1 3 -1 60 179.195 1 ↓
Ref Reference (pH 7) 1.58 3.75 -48.81 1 3 -1 60 179.195 1 ↓
Hi High (pH 8-9.5) 1.58 4.63 -141.94 0 3 -2 63 178.187 1 ↓
Mid Mid (pH 6-8) 1.58 4.63 -141.7 0 3 -2 63 178.187 1 ↓
Mid Mid (pH 6-8) 2.50 3.82 -46.11 1 3 -1 60 179.195 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RNH1-1-E Ribonuclease H1 (cluster #1 Of 2), Eukaryotic Eukaryotes 600 0.67 Binding ≤ 10μM
Q06347-1-V Reverse Transcriptase (cluster #1 Of 1), Viral Viruses 250 0.71 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q06347_9HIV2 Q06347 Reverse Transcriptase, 9hiv2 250 0.71 Binding ≤ 1μM
RNH1_HUMAN O60930 Ribonuclease H1, Human 600 0.67 Binding ≤ 1μM
Q06347_9HIV2 Q06347 Reverse Transcriptase, 9hiv2 250 0.71 Binding ≤ 10μM
RNH1_HUMAN O60930 Ribonuclease H1, Human 600 0.67 Binding ≤ 10μM

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

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