UCSF

ZINC01864285

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2004 24 No

Popular Name: N/A N/A

Find On: PubMed — Wikipedia — Google

CAS Number: 895158-95-9

Other Names:

SC144

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) 2.08 5.63 -12.29 2 7 0 84 322.303 3 ↓

Vendor Notes

Note Type Comments Provided By
Target Others Selleck Chemicals
Target P-gp Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-2-O HT-29 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 900 0.35 ADME/T ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 2), Other Other 900 0.35 ADME/T ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 1), Other Other 400 0.37 ADME/T ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 1), Other Other 4000 0.31 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 600 0.36 ADME/T ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 900 0.35 ADME/T ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 400 0.37 ADME/T ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 4000 0.31 ADME/T ≤ 10μM

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

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