UCSF

ZINC13282570

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 14th, 2008 26 No

Popular Name: CHS-828 CHS-828

Find On: PubMed — Wikipedia — Google

CAS Number: 200484-11-3

Other Names:

LS-73363

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) 3.88 14.01 -8.28 2 6 0 82 371.872 11 ↓
Ref Reference (pH 7) 3.88 12.49 -7.73 2 6 0 82 371.872 11 ↓
Ref Reference (pH 7) 3.88 13.82 -12.95 2 6 0 82 371.872 11 ↓
Lo Low (pH 4.5-6) 3.89 12.76 -98.67 4 6 2 85 373.888 11 ↓
Lo Low (pH 4.5-6) 3.88 14.47 -37.73 3 6 1 84 372.88 11 ↓
Lo Low (pH 4.5-6) 3.88 12.95 -37.56 3 6 1 84 372.88 11 ↓
Lo Low (pH 4.5-6) 3.88 11.96 -36.47 3 6 1 84 372.88 11 ↓
Lo Low (pH 4.5-6) 3.88 14.3 -42.27 3 6 1 84 372.88 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80035-5-O B16 (Melanoma Cells) (cluster #5 Of 7), Other Other 280 0.35 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 2315 0.30 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 31 0.40 Functional ≤ 10μM
Z80342-1-O NSCLC (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 3 0.46 Functional ≤ 10μM
Z80346-1-O NUGC (cluster #1 Of 1), Other Other 25 0.41 Functional ≤ 10μM
Z80585-1-O WALKER (cluster #1 Of 1), Other Other 500 0.34 Functional ≤ 10μM
Z80606-1-O YOSHIDA (Sarcoma Cells) (cluster #1 Of 1), Other Other 140 0.37 Functional ≤ 10μM
Z80900-1-O HA22T Cell Line (cluster #1 Of 1), Other Other 2067 0.31 Functional ≤ 10μM
Z80966-1-O HONE1 Cell Line (cluster #1 Of 1), Other Other 15 0.42 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 1245 0.32 Functional ≤ 10μM
Z81024-5-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other Other 50 0.39 Functional ≤ 10μM
Z81159-1-O Lewis Cell Line (cluster #1 Of 1), Other Other 560 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80035 Z80035 B16 (Melanoma Cells) 280 0.35 Functional ≤ 10μM
Z80120 Z80120 DLD-1 (Colon Adenocarcinoma Cells) 2315 0.30 Functional ≤ 10μM
Z80900 Z80900 HA22T Cell Line 2067 0.31 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 1245 0.32 Functional ≤ 10μM
Z80966 Z80966 HONE1 Cell Line 15 0.42 Functional ≤ 10μM
Z81159 Z81159 Lewis Cell Line 560 0.34 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 18 0.42 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 50 0.39 Functional ≤ 10μM
Z80342 Z80342 NSCLC (Non-small Cell Lung Carcinoma Cells) 2.7 0.46 Functional ≤ 10μM
Z80346 Z80346 NUGC 25 0.41 Functional ≤ 10μM
Z80585 Z80585 WALKER 500 0.34 Functional ≤ 10μM
Z80606 Z80606 YOSHIDA (Sarcoma Cells) 140 0.37 Functional ≤ 10μM

Rings

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

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