UCSF

ZINC13652342

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 22 No

Popular Name: 2-chloro-5,8-dihydroxy-3-phenoxy-naphthalene-1,4-dione 2-chloro-5,8-dihydroxy-3-phenoxy…

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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) 3.42 6 -10.81 2 5 0 84 316.696 2 ↓
Hi High (pH 8-9.5) 3.42 7.01 -43.74 1 5 -1 87 315.688 2 ↓
Mid Mid (pH 6-8) 3.42 7.31 -47.69 1 5 -1 87 315.688 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 220 0.42 Functional ≤ 10μM
Z80462-1-O SCLC (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 250 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 220 0.42 Functional ≤ 10μM
Z80462 Z80462 SCLC (Small Cell Lung Carcinoma Cells) 250 0.42 Functional ≤ 10μM

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

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