UCSF

ZINC00480720

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 14 No

Popular Name: Benzo[1,2-b:4,5-b']dithiophene-4,8-dione Benzo[1,2-b:4,5-b']dithiophene-4…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 32281-36-0 , [32281-36-0]

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) 2.30 -0.33 -8.69 0 2 0 34 220.274 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 260 TCI
Purity 95% Fluorochem

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 1500 0.58 Functional ≤ 10μM
Z80152-1-O HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other Other 320 0.65 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 480 0.63 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 530 0.63 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 260 0.66 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 310 0.65 Functional ≤ 10μM
Z81133-1-O L1210 (1565) (cluster #1 Of 1), Other Other 1700 0.58 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 260 0.66 Functional ≤ 10μM
Z80055 Z80055 CAKI-1 (Kidney Carcinoma Cells) 1500 0.58 Functional ≤ 10μM
Z80152 Z80152 HCT-8 (Ileocecal Adenocarcinoma) 320 0.65 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 310 0.65 Functional ≤ 10μM
Z81133 Z81133 L1210 (1565) 1700 0.58 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 480 0.63 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 530 0.63 Functional ≤ 10μM

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

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