UCSF

ZINC01734681

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 14 No

Popular Name: thieno[3,2-f]benzothiophene-4,8-quinone thieno[3,2-f]benzothiophene-4,8-…

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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) 2.74 -0.32 -8.74 0 2 0 34 220.274 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80055-1-O CAKI-1 (Kidney Carcinoma Cells) (cluster #1 Of 2), Other Other 590 0.62 Functional ≤ 10μM
Z80152-1-O HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other Other 170 0.68 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 85 0.71 Functional ≤ 10μM
Z80482-3-O SK-MEL-2 (Melanoma Cells) (cluster #3 Of 4), Other Other 320 0.65 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 170 0.68 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 270 0.66 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 170 0.68 Functional ≤ 10μM
Z80055 Z80055 CAKI-1 (Kidney Carcinoma Cells) 590 0.62 Functional ≤ 10μM
Z80152 Z80152 HCT-8 (Ileocecal Adenocarcinoma) 170 0.68 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 270 0.66 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 85 0.71 Functional ≤ 10μM
Z80482 Z80482 SK-MEL-2 (Melanoma Cells) 320 0.65 Functional ≤ 10μM

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

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